From bd73617e4928b16fc021a4cf8b2d6615bdb5212b Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Tue, 13 Apr 2021 09:26:49 +0200
Subject: [PATCH 1/7] Update Dockerfile
---
Dockerfile | 2 ++
1 file changed, 2 insertions(+)
diff --git a/Dockerfile b/Dockerfile
index 03ebd06e..30616b3a 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -204,6 +204,8 @@ RUN pip install ./analytics-arise \
&& pip install 'git+https://github.com/AndreasLeitherer/ARISE.git'
RUN pip install ./analytics-exploratory-analysis
+RUN pip install nomad-lab
+
USER root
RUN fix-permissions /opt/tutorials \
--
GitLab
From 17c20314a49c725d010c9801ce34cca9cac13663 Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Tue, 13 Apr 2021 18:44:39 +0200
Subject: [PATCH 2/7] minor in Dockerfile
---
Dockerfile | 1 -
1 file changed, 1 deletion(-)
diff --git a/Dockerfile b/Dockerfile
index 30616b3a..2b02fed5 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -186,7 +186,6 @@ COPY tutorials/ .
RUN pip install ./analytics-compressed-sensing
RUN pip install ./analytics-convolutional-nn
-# && pip install 'git+https://github.com/raghakot/keras-vis.git'
RUN pip install ./analytics-gap-si-surface
RUN pip install ./analytics-grain-boundaries
RUN pip install ./analytics-kaggle-competition
--
GitLab
From 7feca780792478ca312ab778f60c870ae057cb82 Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Tue, 13 Apr 2021 20:58:18 +0200
Subject: [PATCH 3/7] Update Dockerfile
---
Dockerfile | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/Dockerfile b/Dockerfile
index 2b02fed5..3dc8ae06 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -184,6 +184,8 @@ RUN pip install .
WORKDIR /opt/tutorials
COPY tutorials/ .
+RUN pip install nomad-lab
+
RUN pip install ./analytics-compressed-sensing
RUN pip install ./analytics-convolutional-nn
RUN pip install ./analytics-gap-si-surface
@@ -203,7 +205,6 @@ RUN pip install ./analytics-arise \
&& pip install 'git+https://github.com/AndreasLeitherer/ARISE.git'
RUN pip install ./analytics-exploratory-analysis
-RUN pip install nomad-lab
USER root
--
GitLab
From c1304fb491354889480f06696ff2d1a924138e55 Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Tue, 13 Apr 2021 23:19:11 +0200
Subject: [PATCH 4/7] Update Dockerfile
---
Dockerfile | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/Dockerfile b/Dockerfile
index 3dc8ae06..e959cb78 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -71,6 +71,7 @@ RUN conda install --quiet --yes \
&& fix-permissions /home/$NB_USER \
&& conda install -c plotly plotly-orca \
&& conda install -c conda-forge umap-learn
+RUN pip install nomad-lab
# Dependecies:
@@ -184,8 +185,6 @@ RUN pip install .
WORKDIR /opt/tutorials
COPY tutorials/ .
-RUN pip install nomad-lab
-
RUN pip install ./analytics-compressed-sensing
RUN pip install ./analytics-convolutional-nn
RUN pip install ./analytics-gap-si-surface
--
GitLab
From d8fa7392b76b59772fc05ac0a58bf045995882f7 Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Wed, 14 Apr 2021 18:32:23 +0200
Subject: [PATCH 5/7] Update latest version atomicfeaturespackage
---
.gitmodules | 3 +
3rdparty/atomic-features-package | 1 +
3rdparty/atomic-features-package/MANIFEST.in | 6 -
3rdparty/atomic-features-package/README.md | 95 -
.../atomicfeaturespackage/CHANGELOG | 4 -
.../atomicfeaturespackage/CONTRIBUTING.md | 1 -
.../atomicfeaturespackage/LICENSE.txt | 21 -
.../atomicfeaturespackage/MANIFEST.in | 6 -
.../atomicfeaturespackage/README.md | 95 -
.../atomicfeaturespackage/__init__.py | 0
.../atomicproperties/__init__.py | 0
.../atomicproperties/atomic_properties_dft.py | 288 -
.../atomic_properties_lda2015.py | 103 -
.../atomic_properties_pymat.py | 337 -
.../atomicproperties/periodictable.py | 1419 ---
.../data/dft/no_spin_hse06_really_tight.csv | 103 -
.../data/dft/no_spin_pbe0_really_tight.csv | 103 -
.../data/dft/no_spin_pbe_really_tight.csv | 103 -
.../data/dft/no_spin_pbesol_really_tight.csv | 103 -
.../data/dft/no_spin_pw-lda_really_tight.csv | 103 -
.../data/dft/no_spin_revpbe_really_tight.csv | 103 -
.../data/dft/spin_hse06_really_tight.csv | 103 -
.../data/dft/spin_pbe0_really_tight.csv | 103 -
.../data/dft/spin_pbe_really_tight.csv | 103 -
.../data/dft/spin_pbesol_really_tight.csv | 103 -
.../data/dft/spin_pw-lda_really_tight.csv | 103 -
.../data/dft/spin_revpbe_really_tight.csv | 103 -
.../data/lda2015/.gitkeep | 0
.../data/lda2015/Atomic_features.csv | 35 -
.../data/pymat/periodic_table.json | 10020 ----------------
.../metainfo/__init__.py | 0
.../metainfo/metainfo.py | 161 -
.../atomicfeaturespackage/requirements.txt | 8 -
3rdparty/atomic-features-package/setup.cfg | 4 -
3rdparty/atomic-features-package/setup.py | 24 -
.../atomic-features-package-master.tar.gz | Bin 227585 -> 0 bytes
Dockerfile | 14 +-
tutorials/analytics-compressed-sensing | 2 +-
tutorials/analytics-query-nomad-archive | 2 +-
39 files changed, 11 insertions(+), 13874 deletions(-)
create mode 160000 3rdparty/atomic-features-package
delete mode 100644 3rdparty/atomic-features-package/MANIFEST.in
delete mode 100644 3rdparty/atomic-features-package/README.md
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/CHANGELOG
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/CONTRIBUTING.md
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/LICENSE.txt
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/MANIFEST.in
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/README.md
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/__init__.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/__init__.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_dft.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_lda2015.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_pymat.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/periodictable.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_hse06_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe0_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbesol_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pw-lda_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_revpbe_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_hse06_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe0_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbesol_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pw-lda_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_revpbe_really_tight.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/.gitkeep
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/Atomic_features.csv
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/data/pymat/periodic_table.json
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/__init__.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/metainfo.py
delete mode 100644 3rdparty/atomic-features-package/atomicfeaturespackage/requirements.txt
delete mode 100644 3rdparty/atomic-features-package/setup.cfg
delete mode 100644 3rdparty/atomic-features-package/setup.py
delete mode 100644 3rdparty/atomic-features-tar/atomic-features-package-master.tar.gz
diff --git a/.gitmodules b/.gitmodules
index b5e8b213..4a523edc 100644
--- a/.gitmodules
+++ b/.gitmodules
@@ -67,3 +67,6 @@
[submodule "3rdparty/keras-vis"]
path = 3rdparty/keras-vis
url = https://github.com/raghakot/keras-vis.git
+[submodule "3rdparty/atomic-features-package"]
+ path = 3rdparty/atomic-features-package
+ url = https://gitlab.mpcdf.mpg.de/nomad-lab/atomic-features-package.git
diff --git a/3rdparty/atomic-features-package b/3rdparty/atomic-features-package
new file mode 160000
index 00000000..a0c34e8b
--- /dev/null
+++ b/3rdparty/atomic-features-package
@@ -0,0 +1 @@
+Subproject commit a0c34e8bf4f6cc05bcfa6f5524adbc1806a44b9c
diff --git a/3rdparty/atomic-features-package/MANIFEST.in b/3rdparty/atomic-features-package/MANIFEST.in
deleted file mode 100644
index 3866e9eb..00000000
--- a/3rdparty/atomic-features-package/MANIFEST.in
+++ /dev/null
@@ -1,6 +0,0 @@
-include atomicfeaturespackage/LICENSE.txt
-include atomicfeaturespackage/README.md
-include atomicfeaturespackage/requirements.txt
-include atomicfeaturespackage/data/dft/*.csv
-include atomicfeaturespackage/data/pymat/*.json
-include atomicfeaturespackage/data/lda2015/*.csv
\ No newline at end of file
diff --git a/3rdparty/atomic-features-package/README.md b/3rdparty/atomic-features-package/README.md
deleted file mode 100644
index 89da8c90..00000000
--- a/3rdparty/atomic-features-package/README.md
+++ /dev/null
@@ -1,95 +0,0 @@
-# atomic-features-package
-
-Unified package that contains atomic-features from various sources like pymatgen,mendeleev etc. can be imported into Jupyter-notebook for performing various machine learning studies
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-# Getting Started
-
-To install this package download it as tar.gz archive. Then use the following command
-
-```pip install ./atomic-features-package-master.tar.gz```
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-# Importing this package modules in Jupyter notebook
-
-```from atomicfeaturespackage.atomicproperties import periodictable```
-
-This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft and atomic_properties_lda2015 module.
-
-Below is an example line of code you need to run to visualize data calculated via the HSE06 functional and spinless settings.
-
-```periodictable.heatmap(Spin = 'False', method = 'hse06')```
-
-In method arg in heatmap function one can specify what functional one wants visualize atomic properties for.
-Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0', 'LDA2015' .<br/>
-Spin Setting can be set to 'TRUE' or 'FALSE'.
-
-After running the above line of code one gets a plot of complete periodic table of elements. From the dropdown menu, one can select which property one is interested to check and the table is updated automatically to show the corresponding heatmap.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_dft as dft```
-
-This module contains several atomic features accessible from FHI-AIMS dft calculations
-
-To access atomic properties calculated from different DFT functionals and spin setting one first need to instantiate Specific functional and spin setting one is interested to access using the method function of this module. This can be done as follows :
-
-```dft.method(method = 'pbe', Spin = 'False')```
-
-Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0'.
-
-Spin Setting can be set to 'TRUE' or 'FALSE'.
-
-One can now acess individually different properties using element symbol as following
-
-```
- dft.C.atomic_ea
- dft.C.atomic_r_p
- dft.C.atomic_ip_by_half_charged_homo
-```
-
-To get a list of properties accessible one can just press Tab after typing in `dft.C.`
-
-Use symbol method from atomic_properties_dft module to acess property of interest of elements at once say for example we have a python list ls = ['Sc','Ti', 'V', 'Cr'] and we wish to get atomic number of these elements we can do the following
-
-```
- atomic_number = []
- for i in ls:
- atomic_number.append(dft.symbol(i).atomic_number)
-
-```
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_pymat as pymat```
-
-This module contains several atomic features accessible from pymatgen
-
-One can now acess individually different properties using element symbol as following
-
-```
- pymat.C.atomic_ea
- pymat.C.atomic_r_p
- pymat.C.atomic_ip_by_half_charged_homo
-```
-To get a list of properties accessible one can just press Tab after typing in `pymat.C.`
-
-Use symbol method from atomic_properties_pymat module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_lda2015 as lda```
-
-This module contains several atomic features accessible from lda2015 paper
-
-One can acess individually different properties using element symbol as following
-
-```
- lda.C.atomic_ea
- lda.C.atomic_r_p
-```
-To get a list of properties accessible one can just press Tab after typing in `lda.C.`
-
-Use symbol method from atomic_properties_lda2015 module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/CHANGELOG b/3rdparty/atomic-features-package/atomicfeaturespackage/CHANGELOG
deleted file mode 100644
index 4c585c8e..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/CHANGELOG
+++ /dev/null
@@ -1,4 +0,0 @@
-v 0.0.2
-
-added atomic_properites_lda2015 module and also updated periodictable to show heatmaps of atomic features of lda2015
-
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/CONTRIBUTING.md b/3rdparty/atomic-features-package/atomicfeaturespackage/CONTRIBUTING.md
deleted file mode 100644
index 986a20ef..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/CONTRIBUTING.md
+++ /dev/null
@@ -1 +0,0 @@
-Aakash Ashok Naik
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/LICENSE.txt b/3rdparty/atomic-features-package/atomicfeaturespackage/LICENSE.txt
deleted file mode 100644
index 5f8c5aad..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/LICENSE.txt
+++ /dev/null
@@ -1,21 +0,0 @@
-MIT License
-
-Copyright (c) 2021 nomad-lab
-
-Permission is hereby granted, free of charge, to any person obtaining a copy
-of this software and associated documentation files (the "Software"), to deal
-in the Software without restriction, including without limitation the rights
-to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
-copies of the Software, and to permit persons to whom the Software is
-furnished to do so, subject to the following conditions:
-
-The above copyright notice and this permission notice shall be included in all
-copies or substantial portions of the Software.
-
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
-FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
-AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
-LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
-OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
-SOFTWARE.
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/MANIFEST.in b/3rdparty/atomic-features-package/atomicfeaturespackage/MANIFEST.in
deleted file mode 100644
index 99577ad9..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/MANIFEST.in
+++ /dev/null
@@ -1,6 +0,0 @@
-include atomicfeaturespackage/LICENSE.txt
-include atomicfeaturespackage/README.md
-include atomicfeaturespackage/requirements.txt
-include atomicfeaturespackage/data/dft/*.csv
-include atomicfeaturespackage/data/pymat/*.json
-include atomicfeaturespackage/data/lda2015/*.csv
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/README.md b/3rdparty/atomic-features-package/atomicfeaturespackage/README.md
deleted file mode 100644
index 6569bde8..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/README.md
+++ /dev/null
@@ -1,95 +0,0 @@
-# atomic-features-package
-
-Unified package that contains atomic-features from various sources like pymatgen,mendeleev etc. can be imported into Jupyter-notebook for performing various machine learning studies
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-# Getting Started
-
-To install this package download it as tar.gz archive. Then use the following command
-
-```pip install ./atomic-features-package-master.tar.gz```
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-# Importing this package modules in Jupyter notebook
-
-```from atomicfeaturespackage.AtomicProperties import periodictable```
-
-This module is a visualization tool that allows us to visualize atomic properites of all elements accross periodic table as a heatmap. Currently, this tool is able to visualize atomic properties acessible from atomic_properties_dft and atomic_properties_lda2015 module.
-
-Below is an example line of code you need to run to visualize data calculated via the HSE06 functional and spinless settings.
-
-```periodictable.heatmap(Spin = 'False', method = 'hse06')```
-
-In method arg in heatmap function one can specify what functional one wants visualize atomic properties for.
-Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0', 'LDA2015' .<br/>
-Spin Setting can be set to 'TRUE' or 'FALSE'.
-
-After running the above line of code one gets a plot of complete periodic table of elements. From the dropdown menu, one can select which property one is interested to check and the table is updated automatically to show the corresponding heatmap.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_dft as dft```
-
-This module contains several atomic features accessible from FHI-AIMS dft calculations
-
-To access atomic properties calculated from different DFT functionals and spin setting one first need to instantiate Specific functional and spin setting one is interested to access using the method function of this module. This can be done as follows :
-
-```dft.method(method = 'pbe', Spin = 'False')```
-
-Currently data evaluated are available from following functionals 'HSE06', 'REVPBE', 'PW-LDA', 'PBE' , 'PBESOL', 'PBE0'.
-
-Spin Setting can be set to 'TRUE' or 'FALSE'.
-
-One can now acess individually different properties using element symbol as following
-
-```
- dft.C.atomic_ea
- dft.C.atomic_r_p
- dft.C.atomic_ip_by_half_charged_homo
-```
-
-To get a list of properties accessible one can just press Tab after typing in `dft.C.`
-
-Use symbol method from atomic_properties_dft module to acess property of interest of elements at once say for example we have a python list ls = ['Sc','Ti', 'V', 'Cr'] and we wish to get atomic number of these elements we can do the following
-
-```
- atomic_number = []
- for i in ls:
- atomic_number.append(dft.symbol(i).atomic_number)
-
-```
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_pymat as pymat```
-
-This module contains several atomic features accessible from pymatgen
-
-One can now acess individually different properties using element symbol as following
-
-```
- pymat.C.atomic_ea
- pymat.C.atomic_r_p
- pymat.C.atomic_ip_by_half_charged_homo
-```
-To get a list of properties accessible one can just press Tab after typing in `pymat.C.`
-
-Use symbol method from atomic_properties_pymat module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
-
-```from atomicfeaturespackage.atomicproperties import atomic_properties_lda2015 as lda```
-
-This module contains several atomic features accessible from lda2015 paper
-
-One can acess individually different properties using element symbol as following
-
-```
- lda.C.atomic_ea
- lda.C.atomic_r_p
-```
-To get a list of properties accessible one can just press Tab after typing in `lda.C.`
-
-Use symbol method from atomic_properties_lda2015 module to acess property of interest of elements at once in similar manner as described for atomic_properties_dft module above.
-
-**-------------------------------------------------------------------------------------------------------------------------------------------------------**
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/__init__.py b/3rdparty/atomic-features-package/atomicfeaturespackage/__init__.py
deleted file mode 100644
index e69de29b..00000000
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/__init__.py b/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/__init__.py
deleted file mode 100644
index e69de29b..00000000
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_dft.py b/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_dft.py
deleted file mode 100644
index 89aba40a..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_dft.py
+++ /dev/null
@@ -1,288 +0,0 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-# In[1]:
-
-
-from atomicfeaturespackage.metainfo.metainfo import atomic_properties_fhi,metadata
-import pandas as pd
-import os
-
-
-#
-# # Section instantiation and its objects attributes are filled using functions f and t. Each function call will create 102 objects unique ( atomic element symbol) which can be used to access its properties
-
-# In[2]:
-
-
-def f(df1,objs):
- for i in df1['atomic_element_symbol']:
- fhi = atomic_properties_fhi()
- prop = fhi.m_create(metadata)
- objs.append(fhi)
-
- count = 0
- for obj in objs:
- obj.section_fhi_metadata.source = 'FHIaims'
- obj.section_fhi_metadata.atomic_spin_setting = 'FALSE'
- obj.atomic_number = int(df1.iloc[count,df1.columns.get_loc("atomic_number")])
- obj.atomic_element_symbol = str(df1.iloc[count,df1.columns.get_loc("atomic_element_symbol")])
- obj.section_fhi_metadata.atomic_method = str(df1.iloc[count,df1.columns.get_loc("atomic_method")])
- obj.section_fhi_metadata.atomic_basis_set = str(df1.iloc[count,df1.columns.get_loc("atomic_basis_set")])
- obj.atomic_hfomo = float(df1.iloc[count,df1.columns.get_loc("atomic_hfomo")])
- obj.atomic_hpomo = float(df1.iloc[count,df1.columns.get_loc("atomic_hpomo")])
- obj.atomic_lfumo = float(df1.iloc[count,df1.columns.get_loc("atomic_lfumo")])
- obj.atomic_lpumo = float(df1.iloc[count,df1.columns.get_loc("atomic_lpumo")])
- obj.atomic_ea = float(df1.iloc[count,df1.columns.get_loc("atomic_ea_by_energy_difference")])
- obj.atomic_ip = float(df1.iloc[count,df1.columns.get_loc("atomic_ip_by_energy_difference")])
- obj.atomic_ea_by_half_charged_homo = float(df1.iloc[count,df1.columns.get_loc("atomic_ea_by_half_charged_homo")])
- obj.atomic_ip_by_half_charged_homo = float(df1.iloc[count,df1.columns.get_loc("atomic_ip_by_half_charged_homo")])
- obj.atomic_r_s_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_s_neg_1.0")])]
- obj.atomic_r_p_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_p_neg_1.0")])]
- obj.atomic_r_d__neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_d_neg_1.0")])]
- obj.atomic_r_val_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_val_neg_1.0")])]
- obj.atomic_r_s_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_s_neg_0.5")])]
- obj.atomic_r_p_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_p_neg_0.5")])]
- obj.atomic_r_d_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_d_neg_0.5")])]
- obj.atomic_r_val_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_val_neg_0.5")])]
- obj.atomic_r_s = [float(df1.iloc[count,df1.columns.get_loc("r_s_0.0")])]
- obj.atomic_r_p = [float(df1.iloc[count,df1.columns.get_loc("r_p_0.0")])]
- obj.atomic_r_d = [float(df1.iloc[count,df1.columns.get_loc("r_d_0.0")])]
- obj.atomic_r_val = [float(df1.iloc[count,df1.columns.get_loc("r_val_0.0")])]
- obj.atomic_r_s_05 = [float(df1.iloc[count,df1.columns.get_loc("r_s_0.5")])]
- obj.atomic_r_p_05 = [float(df1.iloc[count,df1.columns.get_loc("r_p_0.5")])]
- obj.atomic_r_d_05 = [float(df1.iloc[count,df1.columns.get_loc("r_d_0.5")])]
- obj.atomic_r_val_05 = [float(df1.iloc[count,df1.columns.get_loc("r_val_0.5")])]
- obj.atomic_r_s_1 = [float(df1.iloc[count,df1.columns.get_loc("r_s_1.0")])]
- obj.atomic_r_p_1 = [float(df1.iloc[count,df1.columns.get_loc("r_p_1.0")])]
- obj.atomic_r_d_1 = [float(df1.iloc[count,df1.columns.get_loc("r_d_1.0")])]
- obj.atomic_r_val_1 =[float(df1.iloc[count,df1.columns.get_loc("r_val_1.0")])]
- count+=1
-
- atomic_element_symbol = df1['atomic_element_symbol'].values
- for count, symbol in enumerate(atomic_element_symbol):
- globals()[symbol] = objs[count]
-
-
-def t(df1,objs):
- for i in df1['atomic_element_symbol']:
- fhi = atomic_properties_fhi()
- prop = fhi.m_create(metadata)
- objs.append(fhi)
-
- count = 0
- for obj in objs:
- obj.section_fhi_metadata.source = 'FHIaims'
- obj.section_fhi_metadata.atomic_spin_setting = 'TRUE'
- obj.atomic_number = int(df1.iloc[count,df1.columns.get_loc("atomic_number")])
- obj.atomic_element_symbol = str(df1.iloc[count,df1.columns.get_loc("atomic_element_symbol")])
- obj.section_fhi_metadata.atomic_method = str(df1.iloc[count,df1.columns.get_loc("atomic_method")])
- obj.section_fhi_metadata.atomic_basis_set = str(df1.iloc[count,df1.columns.get_loc("atomic_basis_set")])
- obj.atomic_hfomo = float(df1.iloc[count,df1.columns.get_loc("atomic_hfomo")])
- obj.atomic_hpomo = float(df1.iloc[count,df1.columns.get_loc("atomic_hpomo")])
- obj.atomic_lfumo = float(df1.iloc[count,df1.columns.get_loc("atomic_lfumo")])
- obj.atomic_lpumo = float(df1.iloc[count,df1.columns.get_loc("atomic_lpumo")])
- obj.atomic_ea = float(df1.iloc[count,df1.columns.get_loc("atomic_ea_by_energy_difference")])
- obj.atomic_ip = float(df1.iloc[count,df1.columns.get_loc("atomic_ip_by_energy_difference")])
- obj.atomic_ea_by_half_charged_homo = float(df1.iloc[count,df1.columns.get_loc("atomic_ea_by_half_charged_homo")])
- obj.atomic_ip_by_half_charged_homo = float(df1.iloc[count,df1.columns.get_loc("atomic_ip_by_half_charged_homo")])
- obj.atomic_r_s_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_s_neg_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_s_neg_1.0")])]
- obj.atomic_r_p_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_p_neg_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_p_neg_1.0")])]
- obj.atomic_r_d__neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_dn_d_neg_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_d_neg_1.0")])]
- obj.atomic_r_val_neg_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_val_neg_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_val_neg_1.0")])]
- obj.atomic_r_s_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_s_neg_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_s_neg_0.5")])]
- obj.atomic_r_p_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_p_neg_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_p_neg_0.5")])]
- obj.atomic_r_d_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_d_neg_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_d_neg_0.5")])]
- obj.atomic_r_val_neg_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_val_neg_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_val_neg_0.5")])]
- obj.atomic_r_s = [float(df1.iloc[count,df1.columns.get_loc("r_up_s_0.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_s_0.0")])]
- obj.atomic_r_p = [float(df1.iloc[count,df1.columns.get_loc("r_up_p_0.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_p_0.0")])]
- obj.atomic_r_d = [float(df1.iloc[count,df1.columns.get_loc("r_up_d_0.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_d_0.0")])]
- obj.atomic_r_val = [float(df1.iloc[count,df1.columns.get_loc("r_up_val_0.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_val_0.0")])]
- obj.atomic_r_s_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_s_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_s_0.5")])]
- obj.atomic_r_p_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_p_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_p_0.5")])]
- obj.atomic_r_d_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_d_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_d_0.5")])]
- obj.atomic_r_val_05 = [float(df1.iloc[count,df1.columns.get_loc("r_up_val_0.5")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_val_0.5")])]
- obj.atomic_r_s_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_s_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_s_1.0")])]
- obj.atomic_r_p_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_p_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_p_1.0")])]
- obj.atomic_r_d_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_d_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_d_1.0")])]
- obj.atomic_r_val_1 = [float(df1.iloc[count,df1.columns.get_loc("r_up_val_1.0")]),float(df1.iloc[count,df1.columns.get_loc("r_dn_val_1.0")])]
- count+=1
-
- atomic_element_symbol = df1['atomic_element_symbol'].values
- for count, symbol in enumerate(atomic_element_symbol):
- globals()[symbol] = objs[count]
-
-
-#
-# # This function one has to call with it params as per ones interest and method
-
-# In[3]:
-path = os.path.abspath(os.path.join(os.path.dirname(__file__),".."))
-
-def method(Spin = '', method = ''):
- if Spin.lower() == 'false' and method.lower() == 'hse06':
- path_new = os.path.join(path, "data","dft", "no_spin_hse06_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'false' and method.lower() =='pbe':
- path_new = os.path.join(path, "data","dft", "no_spin_pbe_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'false' and method.lower() =='pbe0':
- path_new = os.path.join(path, "data","dft", "no_spin_pbe0_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'false' and method.lower() =='pbesol':
- path_new = os.path.join(path, "data","dft", "no_spin_pbesol_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'false' and method.lower() =='pw-lda':
- path_new = os.path.join(path, "data","dft", "no_spin_pw-lda_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'false' and method.lower() =='revpbe':
- path_new = os.path.join(path, "data","dft", "no_spin_revpbe_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- f(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='hse06':
- path_new = os.path.join(path, "data","dft", "spin_hse06_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='pbe':
- path_new = os.path.join(path, "data","dft", "spin_pbe_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='pbe0':
- path_new = os.path.join(path, "data","dft", "spin_pbe0_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='pbesol':
- path_new = os.path.join(path, "data","dft", "spin_pbesol_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='pw-lda':
- path_new = os.path.join(path, "data","dft", "spin_pw-lda_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- elif Spin.lower() == 'true' and method.lower() =='revpbe':
- path_new = os.path.join(path, "data","dft", "spin_revpbe_really_tight.csv")
- df1 = pd.read_csv(path_new)
- objs = []
- t(df1,objs)
- else:
- raise Exception("Please check the input parameters or Data for specified functional and spin setting is not available")
-
-
-
-# ### This function can be called to access quantity definitions
-
-# In[4]:
-
-
-def definition(abc):
- if abc == 'atomic_number':
- return atomic_properties_fhi.atomic_number.__doc__
- if abc == 'atomic_element_symbol':
- return atomic_properties_fhi.atomic_element_symbol.__doc__
- if abc == 'atomic_r_s':
- return atomic_properties_fhi.atomic_r_s.__doc__
- if abc == 'atomic_r_p':
- return atomic_properties_fhi.atomic_r_p.__doc__
- if abc == 'atomic_r_d':
- return atomic_properties_fhi.atomic_r_d.__doc__
- if abc == 'atomic_r_val':
- return atomic_properties_fhi.atomic_r_val.__doc__
- if abc == 'atomic_ea':
- return atomic_properties_fhi.atomic_ea.__doc__
- if abc == 'atomic_ip':
- return atomic_properties_fhi.atomic_ip.__doc__
- if abc == 'atomic_hpomo':
- return atomic_properties_fhi.atomic_hpomo.__doc__
- if abc == 'atomic_hfomo':
- return atomic_properties_fhi.atomic_hfomo.__doc__
- if abc == 'atomic_lfumo':
- return atomic_properties_fhi.atomic_lfumo.__doc__
- if abc == 'atomic_lpumo':
- return atomic_properties_fhi.atomic_lpumo.__doc__
- if abc == 'atomic_ea_by_energy_difference':
- return atomic_properties_fhi.atomic_ea_by_energy_difference.__doc__
- if abc == 'atomic_ip_by_energy_difference':
- return atomic_properties_fhi.atomic_ip_by_energy_difference.__doc__
- if abc == 'atomic_ea_by_half_charged_homo':
- return atomic_properties_fhi.atomic_ea_by_half_charged_homo.__doc__
- if abc == 'atomic_ip_by_half_charged_homo':
- return atomic_properties_fhi.atomic_ip_by_half_charged_homo.__doc__
- if abc == 'atomic_r_s_neg_1':
- return atomic_properties_fhi.atomic_r_s_neg_1.__doc__
- if abc == 'atomic_r_p_neg_1':
- return atomic_properties_fhi.atomic_r_p_neg_1.__doc__
- if abc == 'atomic_r_d_neg_1':
- return atomic_properties_fhi.atomic_r_d_neg_1.__doc__
- if abc == 'atomic_r_val_neg_1':
- return atomic_properties_fhi.atomic_r_val_neg_1.__doc__
- if abc == 'atomic_r_s_neg_05':
- return atomic_properties_fhi.atomic_r_s_neg_05.__doc__
- if abc == 'atomic_r_p_neg_05':
- return atomic_properties_fhi.atomic_r_p_neg_05.__doc__
- if abc == 'atomic_r_d_neg_05':
- return atomic_properties_fhi.atomic_r_d_neg_05.__doc__
- if abc == 'atomic_r_val_neg_05':
- return atomic_properties_fhi.atomic_r_s_neg_05.__doc__
- if abc == 'atomic_r_s_05':
- return atomic_properties_fhi.atomic_r_s_05.__doc__
- if abc == 'atomic_r_p_05':
- return atomic_properties_fhi.atomic_r_p_05.__doc__
- if abc == 'atomic_r_d_05':
- return atomic_properties_fhi.atomic_r_d_05.__doc__
- if abc == 'atomic_r_val_05':
- return atomic_properties_fhi.atomic_r_val_05.__doc__
- if abc == 'atomic_r_s_1':
- return atomic_properties_fhi.atomic_r_s_1.__doc__
- if abc == 'atomic_r_p_1':
- return atomic_properties_fhi.atomic_r_p_1.__doc__
- if abc == 'atomic_r_d_1':
- return atomic_properties_fhi.atomic_r_d_1.__doc__
- if abc == 'atomic_r_val_1':
- return atomic_properties_fhi.atomic_r_val_1.__doc__
- if abc == 'source':
- return metadata.source.__doc__
- if abc == 'atomic_spin_setting':
- return metadata.atomic_spin_setting.__doc__
- if abc == 'atomic_method':
- return metadata.atomic_method.__doc__
- if abc == 'atomic_basis_set':
- return metadata.atomic_basis_set.__doc__
-
-
-
-
-
-
-
-
-
-# ### This function utilty is, it can be called to access element properties based on its symbol in periodic table. Can be usefull if want to acess particular property of multiple elements at once
-
-# In[5]:
-
-
-def symbol(abc):
- return globals()[abc]
-
-
-# In[ ]:
-
-
-
-
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_lda2015.py b/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_lda2015.py
deleted file mode 100644
index a66e7286..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_lda2015.py
+++ /dev/null
@@ -1,103 +0,0 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-# In[1]:
-
-
-from atomicfeaturespackage.metainfo.metainfo import atomic_properties_lda2015,metadata
-import pandas as pd
-import os
-
-
-# In[2]:
-
-
-path = os.path.abspath(os.path.join(os.path.dirname(__file__),".."))
-path_new = os.path.join(path, "data","lda2015", "Atomic_features.csv")
-df1 = pd.read_csv(path_new)
-
-
-# In[4]:
-
-
-objs = []
-
-
-# In[5]:
-
-
-for i in df1['atomic_element_symbol']:
- fhi = atomic_properties_lda2015()
- prop = fhi.m_create(metadata)
- objs.append(fhi)
-
-
-# In[6]:
-
-
-count = 0
-
-for obj in objs:
- obj.section_lda2015_metadata.source = 'FHIaims'
- obj.section_lda2015_metadata.atomic_spin_setting = 'None'
- obj.atomic_number = int(df1.iloc[count,df1.columns.get_loc("atomic_number")])
- obj.atomic_element_symbol = str(df1.iloc[count,df1.columns.get_loc("atomic_element_symbol")])
- obj.atomic_period = int(df1.iloc[count,df1.columns.get_loc("period")])
- obj.section_lda2015_metadata.atomic_method = 'LDA'
- obj.section_lda2015_metadata.atomic_basis_set = 'NONE'
- obj.atomic_homo = float(df1.iloc[count,df1.columns.get_loc("E_HOMO")])
- obj.atomic_lumo = float(df1.iloc[count,df1.columns.get_loc("E_LUMO")])
- obj.atomic_ea = float(df1.iloc[count,df1.columns.get_loc("EA")])
- obj.atomic_ip = float(df1.iloc[count,df1.columns.get_loc("IP")])
- obj.atomic_r_s = float(df1.iloc[count,df1.columns.get_loc("r_s")])
- obj.atomic_r_p = float(df1.iloc[count,df1.columns.get_loc("r_p")])
- obj.atomic_r_d = float(df1.iloc[count,df1.columns.get_loc("r_d")])
- count+=1
-
-atomic_element_symbol = df1['atomic_element_symbol'].values
-for count, symbol in enumerate(atomic_element_symbol):
- globals()[symbol] = objs[count]
-
-
-# ### This function can be called to access quantity definitions
-
-# In[7]:
-
-
-def definition(abc):
- if abc == 'atomic_number':
- return atomic_properties_lda2015.atomic_number.__doc__
- if abc == 'atomic_element_symbol':
- return atomic_properties_lda2015.atomic_element_symbol.__doc__
- if abc == 'atomic_r_s':
- return atomic_properties_lda2015.atomic_r_s.__doc__
- if abc == 'atomic_r_p':
- return atomic_properties_lda2015.atomic_r_p.__doc__
- if abc == 'atomic_r_d':
- return atomic_properties_lda2015.atomic_r_d.__doc__
- if abc == 'atomic_ea':
- return atomic_properties_lda2015.atomic_ea.__doc__
- if abc == 'atomic_ip':
- return atomic_properties_lda2015.atomic_ip.__doc__
- if abc == 'atomic_homo':
- return atomic_properties_lda2015.atomic_homo.__doc__
- if abc == 'atomic_lumo':
- return atomic_properties_lda2015.atomic_lumo.__doc__
- if abc == 'source':
- return metadata.source.__doc__
- if abc == 'atomic_spin_setting':
- return metadata.atomic_spin_setting.__doc__
- if abc == 'atomic_method':
- return metadata.atomic_method.__doc__
- if abc == 'atomic_basis_set':
- return metadata.atomic_basis_set.__doc__
-
-
-# #### This function utilty is, it can be called to access element properties based on its symbol in periodic table. Can be usefull if want to acess particular property of multiple elements at once
-
-# In[8]:
-
-
-def symbol(abc):
- return globals()[abc]
-
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_pymat.py b/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_pymat.py
deleted file mode 100644
index 4bf7b7a0..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/atomic_properties_pymat.py
+++ /dev/null
@@ -1,337 +0,0 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-# In[1]:
-
-
-from atomicfeaturespackage.metainfo.metainfo import atomic_properties_pymat,metadata
-import pandas as pd
-import numpy as np
-import urllib, json, re, typing
-from pandas.io.json import json_normalize
-import os
-
-#
-# # Read the json file directly from pymatgen source into a Pandas dataframe
-
-# In[2]:
-
-
-#url = "https://raw.githubusercontent.com/materialsproject/pymatgen/ecdc7e40e048a3868a6579f3a9f9a41168c9bf75/pymatgen/core/periodic_table.json"
-
-
-# In[3]:
-
-
-# response = urllib.request.urlopen(url)
-# data = json.loads(response.read())
-# df1 = pd.DataFrame(data)
-
-
-# ### Flatten the nested dictionary of Shannon radii feature into simple key-value dictionary
-
-# In[4]:
-path = os.path.abspath(os.path.join(os.path.dirname(__file__),".."))
-path_new = os.path.join(path, "data","pymat", "periodic_table.json")
-df1 = pd.read_json(path_new)
-
-
-# In[5]:
-
-
-for elem in df1.columns:
- if type(df1.loc['Shannon radii'][elem]) == dict:
- df1.loc['Shannon radii'][elem] = (json_normalize(df1.loc['Shannon radii'][elem]).to_dict(orient='records')[0])
-
-
-# ### replace the missing spin data for Shannon radii keys into a dictionary
-
-# In[6]:
-
-
-repl_dict ={}
-for elem in df1.columns:
- if type(df1.loc['Shannon radii'][elem]) == dict:
- try:
- df1.loc['Shannon radii'][elem].keys()
- for key in df1.loc['Shannon radii'][elem].keys():
- if re.search(r"(.High Spin.)", key):
- new_key = re.sub(r"(.High Spin.)",'.high_spin.',key)
- #print(key)
- elif re.search(r"(.Low Spin.)", key):
- new_key = re.sub(r"(.Low Spin.)",'.low_spin.',key)
- #print(key)
- else:
- new_key = re.sub(r"(\.\.)",'.no_spin.',key)
-
- #new_key = re.sub(r"(\.\.)",'.No_Spin.',key)
- repl_dict.update({key : new_key})
- except AttributeError:
- continue
-#This rename_keys() function is called to replace keys of each element
-def rename_keys(d, keys):
- d = dict([(keys.get(k), v) for k, v in d.items()])
- return d
-
-for elem in df1.columns:
- if type(df1.loc['Shannon radii'][elem]) == dict:
- test = rename_keys(df1.loc['Shannon radii'][elem], repl_dict)
- df1.loc['Shannon radii'][elem] = test
-
-
-
-# ### Dataframe manulpulation to sort the data from lowest to highest atomic number
-
-# In[7]:
-
-
-df2 = df1.transpose()
-df2.reset_index();
-df3 = df2.sort_values('Atomic no')
-df3.reset_index();
-
-
-# ### Remove the unwanted text and units from dataframe columns (Cleaning the dataset)
-
-# In[8]:
-
-
-
-df3['Atomic radius'] = np.where(df3['Atomic radius'] == 'no data',np.nan, df3['Atomic radius'])
-df3['Atomic orbitals'] = np.where(df3['Atomic orbitals'] == 'no data',np.nan, df3['Atomic orbitals'])
-df3['Atomic radius calculated'] = np.where(df3['Atomic radius calculated'] == 'no data',np.nan, df3['Atomic radius calculated'])
-df3['Mineral hardness'] = np.where(df3['Mineral hardness'] == 'no data',np.nan, df3['Mineral hardness'])
-df3['Poissons ratio'] = np.where(df3['Poissons ratio'] == 'no data',np.nan, df3['Poissons ratio'])
-df3['Metallic radius'] = np.where(df3['Metallic radius'] == 'no data',np.nan, df3['Metallic radius'])
-
-df3['Coefficient of linear thermal expansion'] = df3['Coefficient of linear thermal expansion'].str.replace(r"(?:no data)|(?: x10<sup>-6</sup>K<sup>-1</sup>)", '')
-df3['Boiling point'] = df3['Boiling point'].str.replace(r"(?: K)|(?:no data)", '')
-df3['Brinell hardness'] = df3['Brinell hardness'].str.replace(r"(?:no data)|(?: MN m<sup>-2</sup>)", '')
-df3['Bulk modulus'] = df3['Bulk modulus'].str.replace(r"(?: GPa)|(?:no data)|(?:\([^()]*\)GPa)", '')
-df3['Youngs modulus'] = df3['Youngs modulus'].str.replace(r"(?: GPa)|(?:no data)", '')
-df3['Critical temperature'] = df3['Critical temperature'].str.replace(r"(?:K)|(?:no data)", '')
-df3['Density of solid'] = df3['Density of solid'].str.replace(r"(?:no data)|(?: kg m<sup>-3</sup>)", '')
-df3['Electrical resistivity'] = df3['Electrical resistivity'].str.replace(r"(?:no data)|(?: 10<sup>-8</sup> Ω m)|(?:; 10<sup>15</sup>)|(?:; 10<sup>12</sup>)|(?:; 10<sup>18</sup>)|(?:; 10<sup>23</sup>)|(?:; 10<sup>10</sup>)|(?:>10<sup>-8</sup> Ω m)|(?:10<sup>-8</sup> Ω m)", '')
-df3['Liquid range'] = df3['Liquid range'].str.replace(r"(?: K)|(?:no data)", '')
-df3['Melting point'] = df3['Melting point'].str.replace(r"(?: K)|(?:no data)", '')
-df3['Molar volume'] = df3['Molar volume'].str.replace(r"(?:no data)|(?: cm<sup>3</sup>)", '')
-
-
-df3['Reflectivity'] = df3['Reflectivity'].str.replace(r"(?:no data)|(?:%)", '')
-df3['Rigidity modulus'] = df3['Rigidity modulus'].str.replace(r"(?: GPa)|(?:no data)", '')
-df3['Superconduction temperature'] = df3['Superconduction temperature'].str.replace(r"(?: K)|(?:no data)", '')
-df3['Thermal conductivity'] = df3['Thermal conductivity'].str.replace(r"(?:no data)|(?: W m<sup>-1</sup> K<sup>-1</sup>)|(?:W m<sup>-1</sup> K<sup>-1</sup>)", '')
-df3['Velocity of sound'] = df3['Velocity of sound'].str.replace(r"(?:no data)|(?: m s<sup>-1</sup>)", '')
-df3['Vickers hardness'] = df3['Vickers hardness'].str.replace(r"(?:no data)|(?: MN m<sup>-2</sup>)", '')
-df3['Van der waals radius'] = df3['Van der waals radius'].str.replace(r"(?:no data)", '')
-df3['Electronic structure'] = df3['Electronic structure'].str.replace(r"(?:<sup>)|(?:<\/sup>)|(?:\([^()]*\))", '')
-
-
-
-# In[9]:
-
-
-df4 = df3.reset_index()
-df4.rename(columns={"index": "Element Symbol"},inplace = True)
-df4.drop('iupac_ordering', axis=1, inplace=True)
-
-
-# ### Lastly fill the empty features with np.nan values
-
-# In[10]:
-
-
-df_clean = df4.replace(r'^\s*$', np.nan, regex=True)
-
-
-# In[11]:
-
-
-df_clean;
-
-
-# # Section instantiation and its objects attributes are filled. This will create 118 objects unique ( atomic element symbol) which can be used to access its properties
-
-# In[12]:
-
-
-objs = []
-for i in df_clean['Element Symbol']:
- pymat = atomic_properties_pymat()
- prop = pymat.m_create(metadata)
- objs.append(pymat)
-
-
-# In[13]:
-
-
-count = 0
-for obj in objs:
- obj.section_pymat_metadata.source = 'Pymatgen'
- obj.section_pymat_metadata.atomic_spin_setting = 'NA'
- obj.atomic_number = int(df_clean.iloc[count,df_clean.columns.get_loc("Atomic no")])
- obj.atomic_element_symbol = str(df_clean.iloc[count,df_clean.columns.get_loc("Element Symbol")])
- obj.section_pymat_metadata.atomic_method = 'NA'
- obj.section_pymat_metadata.atomic_basis_set = 'NA'
- obj.atomic_mass = float(df_clean.iloc[count,df_clean.columns.get_loc("Atomic mass")])
- obj.atomic_radius = float(df_clean.iloc[count,df_clean.columns.get_loc("Atomic radius")])
- obj.atomic_radius_calculated = float(df_clean.iloc[count,df_clean.columns.get_loc("Atomic radius calculated")])
- obj.atomic_orbitals = df_clean.iloc[count,df_clean.columns.get_loc("Atomic orbitals")]
- obj.boiling_point = float(df_clean.iloc[count,df_clean.columns.get_loc("Boiling point")])
- obj.brinell_hardness = float(df_clean.iloc[count,df_clean.columns.get_loc("Brinell hardness")])
- obj.bulk_modulus = df_clean.iloc[count,df_clean.columns.get_loc("Bulk modulus")]
- obj.coeff_olte = float(df_clean.iloc[count,df_clean.columns.get_loc("Coefficient of linear thermal expansion")])
- obj.common_ox_states = df_clean.iloc[count,df_clean.columns.get_loc("Common oxidation states")]
- obj.critical_temperature = float(df_clean.iloc[count,df_clean.columns.get_loc("Critical temperature")])
- obj.density_of_solid = float(df_clean.iloc[count,df_clean.columns.get_loc("Density of solid")])
- obj.electrical_resistivity = df_clean.iloc[count,df_clean.columns.get_loc("Electrical resistivity")]
- obj.electronic_structure = df_clean.iloc[count,df_clean.columns.get_loc("Electronic structure")]
- obj.ionic_radii = df_clean.iloc[count,df_clean.columns.get_loc("Ionic radii")]
- obj.liquid_range = float(df_clean.iloc[count,df_clean.columns.get_loc("Liquid range")])
- obj.melting_point = df_clean.iloc[count,df_clean.columns.get_loc("Melting point")]
- obj.mendeleev_no = float(df_clean.iloc[count,df_clean.columns.get_loc("Mendeleev no")])
- obj.mineral_hardness = df_clean.iloc[count,df_clean.columns.get_loc("Mineral hardness")]
- obj.molar_volume = float(df_clean.iloc[count,df_clean.columns.get_loc("Molar volume")])
- obj.atomic_element_name = str(df_clean.iloc[count,df_clean.columns.get_loc("Name")])
- obj.oxidation_states = df_clean.iloc[count,df_clean.columns.get_loc("Oxidation states")]
- obj.poisson_ratio = float(df_clean.iloc[count,df_clean.columns.get_loc("Poissons ratio")])
- obj.atomic_refelctivity = float(df_clean.iloc[count,df_clean.columns.get_loc("Reflectivity")])
- obj.atomic_refractive_index = df_clean.iloc[count,df_clean.columns.get_loc("Refractive index")]
- obj.rigidity_modulus = float(df_clean.iloc[count,df_clean.columns.get_loc("Rigidity modulus")])
- obj.shannon_radii = df_clean.iloc[count,df_clean.columns.get_loc("Shannon radii")]
- obj.thermal_cond = df_clean.iloc[count,df_clean.columns.get_loc("Thermal conductivity")]
- obj.van_der_waals_rad = float(df_clean.iloc[count,df_clean.columns.get_loc("Van der waals radius")])
- obj.velocity_of_sound = float(df_clean.iloc[count,df_clean.columns.get_loc("Velocity of sound")])
- obj.vickers_hardness = float(df_clean.iloc[count,df_clean.columns.get_loc("Vickers hardness")])
- obj.x = float(df_clean.iloc[count,df_clean.columns.get_loc("X")])
- obj.youngs_modulus = float(df_clean.iloc[count,df_clean.columns.get_loc("Youngs modulus")])
- obj.metallic_radius = float(df_clean.iloc[count,df_clean.columns.get_loc("Metallic radius")])
- obj.iupac_ordering = float(df_clean.iloc[count,df_clean.columns.get_loc("IUPAC ordering")])
- obj.icsd_oxd_states = df_clean.iloc[count,df_clean.columns.get_loc("ICSD oxidation states")]
- obj.supercond_temp = df_clean.iloc[count,df_clean.columns.get_loc("Superconduction temperature")]
- obj.nmr_quadrapole_mom = df_clean.iloc[count,df_clean.columns.get_loc("NMR Quadrupole Moment")]
- obj.max_oxd_state = float(df_clean.iloc[count,df_clean.columns.get_loc("Max oxidation state")])
- obj.min_oxd_state = float(df_clean.iloc[count,df_clean.columns.get_loc("Min oxidation state")])
- obj.ionic_radii_hs = df_clean.iloc[count,df_clean.columns.get_loc("Ionic radii hs")]
- obj.ionic_radii_ls = df_clean.iloc[count,df_clean.columns.get_loc("Ionic radii ls")]
- count+=1
-
-atomic_element_symbol = df_clean['Element Symbol'].values
-for count, symbol in enumerate(atomic_element_symbol):
- globals()[symbol] = objs[count]
-
-
-# In[14]:
-
-
-def definition(abc):
- if abc == 'atomic_number':
- return atomic_properties_pymat.atomic_number.__doc__
- if abc == 'atomic_element_symbol':
- return atomic_properties_pymat.atomic_element_symbol.__doc__
- if abc == 'atomic_mass':
- return atomic_properties_pymat.atomic_mass.__doc__
- if abc == 'atomic_radius':
- return atomic_properties_pymat.atomic_radius.__doc__
- if abc == 'atomic_radius_calculated':
- return atomic_properties_pymat.atomic_radius_calculated.__doc__
- if abc == 'atomic_orbitals':
- return atomic_properties_pymat.atomic_orbitals.__doc__
- if abc == 'boiling_point':
- return atomic_properties_pymat.boiling_point.__doc__
- if abc == 'brinell_hardness':
- return atomic_properties_pymat.brinell_hardness.__doc__
- if abc == 'coeff_olte':
- return atomic_properties_pymat.coeff_olte.__doc__
- if abc == 'common_ox_states':
- return atomic_properties_pymat.common_ox_states.__doc__
- if abc == 'critical_temperature':
- return atomic_properties_pymat.critical_temperature.__doc__
- if abc == 'density_of_solid':
- return atomic_properties_pymat.density_of_solid.__doc__
- if abc == 'electrical_resistivity':
- return atomic_properties_pymat.electrical_resistivity.__doc__
- if abc == 'ionic_radii':
- return atomic_properties_pymat.ionic_radii.__doc__
- if abc == 'liquid_range':
- return atomic_properties_pymat.liquid_range.__doc__
- if abc == 'melting_point':
- return atomic_properties_pymat.melting_point.__doc__
- if abc == 'mendeleev_no':
- return atomic_properties_pymat.mendeleev_no.__doc__
- if abc == 'mineral_hardness':
- return atomic_properties_pymat.mineral_hardness.__doc__
- if abc == 'molar_volume':
- return atomic_properties_pymat.molar_volume.__doc__
- if abc == 'atomic_element_name':
- return atomic_properties_pymat.atomic_element_name.__doc__
- if abc == 'oxidation_states':
- return atomic_properties_pymat.oxidation_states.__doc__
- if abc == 'poisson_ratio':
- return atomic_properties_pymat.poisson_ratio.__doc__
- if abc == 'atomic_refelctivity':
- return atomic_properties_pymat.atomic_refelctivity.__doc__
- if abc == 'atomic_refractive_index':
- return atomic_properties_pymat.atomic_refractive_index.__doc__
- if abc == 'rigidity_modulus':
- return atomic_properties_pymat.rigidity_modulus.__doc__
- if abc == 'shannon_radii':
- return atomic_properties_pymat.shannon_radii.__doc__
- if abc == 'supercond_temp':
- return atomic_properties_pymat.supercond_temp.__doc__
- if abc == 'thermal_cond':
- return atomic_properties_pymat.thermal_cond.__doc__
- if abc == 'van_der_waals_rad':
- return atomic_properties_pymat.van_der_waals_rad.__doc__
- if abc == 'velocity_of_sound':
- return atomic_properties_pymat.velocity_of_sound.__doc__
- if abc == 'vickers_hardness':
- return atomic_properties_pymat.vickers_hardness.__doc__
- if abc == 'x':
- return atomic_properties_pymat.x.__doc__
- if abc == 'youngs_modulus':
- return atomic_properties_pymat.youngs_modulus.__doc__
- if abc == 'metallic_radius':
- return atomic_properties_pymat.metallic_radius.__doc__
- if abc == 'iupac_ordering':
- return atomic_properties_pymat.iupac_ordering.__doc__
- if abc == 'icsd_oxd_states':
- return atomic_properties_pymat.icsd_oxd_states.__doc__
- if abc == 'nmr_quadrapole_mom':
- return atomic_properties_pymat.nmr_quadrapole_mom.__doc__
- if abc == 'max_oxd_state':
- return atomic_properties_pymat.max_oxd_state.__doc__
- if abc == 'min_oxd_state':
- return atomic_properties_pymat.min_oxd_state.__doc__
- if abc == 'ionic_radii_hs':
- return atomic_properties_pymat.ionic_radii_hs.__doc__
- if abc == 'ionic_radii_ls':
- return atomic_properties_pymat.ionic_radii_ls.__doc__
- if abc == 'source':
- return metadata.source.__doc__
- if abc == 'atomic_spin_setting':
- return metadata.atomic_spin_setting.__doc__
- if abc == 'atomic_method':
- return metadata.atomic_method.__doc__
- if abc == 'atomic_basis_set':
- return metadata.atomic_basis_set.__doc__
-
-
-# In[15]:
-
-
-def symbol(abc):
- return globals()[abc]
-
-
-# In[16]:
-
-
-Co.shannon_radii
-
-
-# In[ ]:
-
-
-
-
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/periodictable.py b/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/periodictable.py
deleted file mode 100644
index b007d529..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/atomicproperties/periodictable.py
+++ /dev/null
@@ -1,1419 +0,0 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-# In[1]:
-
-
-from bokeh.io import output_notebook, output_file,show, push_notebook
-from bokeh.models import ColumnDataSource,CustomJS, HoverTool,ColorBar, NumeralTickFormatter,LinearColorMapper,Select
-from bokeh.plotting import figure
-from bokeh.sampledata.periodic_table import elements
-from bokeh.transform import dodge, factor_cmap, linear_cmap
-from bokeh.palettes import PRGn, RdYlGn,Blues8,Colorblind
-from bokeh.layouts import column, layout,row
-from ipywidgets import interact, Layout
-import pandas as pd
-import os
-
-
-# ## using already available dataframe in bokeh package element, modify it contents as per our need
-
-# In[2]:
-
-
-# Use periods as y axis and groups as x axis for our plot
-periods = ["I", "II", "III", "IV", "V", "VI", "VII"," ","LC","AC"]
-groups = [str(x) for x in range(1, 19)]
-pd.options.mode.chained_assignment = None
-
-# In[3]:
-
-
-def clean():
- df = elements.copy()
- df["atomic mass"] = df["atomic mass"].astype(str)
- df["group"] = df["group"].astype(str)
- df["period"] = [periods[x-1] for x in df.period]
- df1 = df[df.group != "-"]
-
-
- df = elements.copy()
- df["atomic mass"] = df["atomic mass"].astype(str)
- df["group"] = df["group"].astype(str)
- df["period"] = df["period"].astype(str)
- df["period"].replace(to_replace ="6",value ="LC",inplace = True)
- df["period"].replace(to_replace ="7",value ="AC", inplace = True)
- df2 = df[df.group == "-"]
- a = [*range(4,18,1),*range(4,18,1)]
- for count, obj in enumerate(a):
- df2.iloc[count,df2.columns.get_loc("group")] = str(obj)
-
- new = [df1, df2]
- comb = pd.concat(new)
- df3 = comb.drop(columns=['electronegativity', 'atomic radius','ion radius','van der Waals radius','IE-1','EA','standard state','bonding type','melting point','boiling point','density','year discovered'],inplace=False)
- df3['atomic mass'] = (df3['atomic mass'].str.replace(r"(\[)|(\])", '')).astype(float)
- globals()['df3'] = df3
-
-
-# In[ ]:
-
-
-
-
-
-# In[ ]:
-
-
-
-
-
-# In[ ]:
-
-
-
-
-
-# In[ ]:
-
-
-
-
-
-# In[4]:
-
-
-def featuref():
- all_features = list(dffa.columns)
- remove = ['symbol','name','CPK','electronic configuration','metal','group','period']
- globals()['Feature'] = []
- for element in all_features:
- if element not in remove:
- Feature.append(element)
- return Feature
-
-def featuret():
- all_features = list(dftr.columns)
- remove = ['symbol','name','CPK','electronic configuration','metal','group','period']
- globals()['Feature'] = []
- for element in all_features:
- if element not in remove:
- Feature.append(element)
- return Feature
-
-def featurelda():
- all_features = list(dflda.columns)
- remove = ['symbol','name','CPK','electronic configuration','metal','group','period']
- globals()['Feature'] = []
- for element in all_features:
- if element not in remove:
- Feature.append(element)
- return Feature
-
-
-# In[5]:
-
-
-def ptableplotgent(Feature):
- source = ColumnDataSource(dftr)
-
- p2 = figure(plot_width=950, plot_height=500,title="Periodic Table",
- x_range=groups, y_range=list(reversed(periods)), toolbar_location=None,tools="hover")
-
-
- if Feature == 'atomic_ea' :
- color_mapper = linear_cmap(field_name = 'atomic_ea', palette = Colorblind[8],
- low = dftr['atomic_ea'].min(),
- high = dftr['atomic_ea'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ea", "@atomic_ea eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ip' :
- color_mapper = linear_cmap(field_name = 'atomic_ip', palette = Colorblind[8],
- low = dftr['atomic_ip'].min(),
- high = dftr['atomic_ip'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ip", "@atomic_ip eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic number' :
- color_mapper = linear_cmap(field_name = 'atomic number', palette = Colorblind[8],
- low = dftr['atomic number'].min(),
- high = dftr['atomic number'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic number", "@{atomic number}"),
- ("Type", "@metal"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic mass' :
- color_mapper = linear_cmap(field_name = 'atomic mass', palette = Colorblind[8],
- low = dftr['atomic mass'].min(),
- high = dftr['atomic mass'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic mass", "@{atomic mass} amu"),
- ("Type", "@metal")
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hfomo' :
- color_mapper = linear_cmap(field_name = 'atomic_hfomo', palette = Colorblind[8],
- low = dftr['atomic_hfomo'].min(),
- high = dftr['atomic_hfomo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_hfomo", "@atomic_hfomo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hpomo' :
- color_mapper = linear_cmap(field_name = 'atomic_hpomo', palette = Colorblind[8],
- low = dftr['atomic_hpomo'].min(),
- high = dftr['atomic_hpomo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_hpomo", "@atomic_hpomo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_lfumo' :
- color_mapper = linear_cmap(field_name = 'atomic_lfumo', palette = Colorblind[8],
- low = dftr['atomic_lfumo'].min(),
- high = dftr['atomic_lfumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lfumo", "@atomic_lfumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hpumo' :
- color_mapper = linear_cmap(field_name = 'atomic_hpumo', palette = Colorblind[8],
- low = dftr['atomic_hpumo'].min(),
- high = dftr['atomic_hpumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lpumo", "@atomic_hpumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_lpumo' :
- color_mapper = linear_cmap(field_name = 'atomic_lpumo', palette = Colorblind[8],
- low = dftr['atomic_lpumo'].min(),
- high = dftr['atomic_lpumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lpumo", "@atomic_lpumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ip_by_half_charged_homo' :
- color_mapper = linear_cmap(field_name = 'atomic_ip_by_half_charged_homo', palette = Colorblind[8],
- low = dftr['atomic_ip_by_half_charged_homo'].min(),
- high = dftr['atomic_ip_by_half_charged_homo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ip_by_half_charged_homo", "@atomic_ip_by_half_charged_homo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ea_by_half_charged_homo' :
- color_mapper = linear_cmap(field_name = 'atomic_ea_by_half_charged_homo', palette = Colorblind[8],
- low = dftr['atomic_ea_by_half_charged_homo'].min(),
- high = dftr['atomic_ea_by_half_charged_homo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ea_by_half_charged_homo", "@atomic_ea_by_half_charged_homo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_s_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_s_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_s_neg_1'].min(),
- high = dftr['atomic_r_up_s_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_s_neg_1", "@atomic_r_up_s_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_s_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_s_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_s_neg_1'].min(),
- high = dftr['atomic_r_dn_s_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_s_neg_1", "@atomic_r_dn_s_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_p_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_p_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_p_neg_1'].min(),
- high = dftr['atomic_r_up_p_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_p_neg_1", "@atomic_r_up_p_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_p_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_p_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_p_neg_1'].min(),
- high = dftr['atomic_r_dn_p_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_p_neg_1", "@atomic_r_dn_p_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_d_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_d_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_d_neg_1'].min(),
- high = dftr['atomic_r_dn_d_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_d_neg_1", "@atomic_r_dn_d_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_val_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_val_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_val_neg_1'].min(),
- high = dftr['atomic_r_up_val_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_val_neg_1", "@atomic_r_up_val_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_val_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_val_neg_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_val_neg_1'].min(),
- high = dftr['atomic_r_dn_val_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_val_neg_1", "@atomic_r_dn_val_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_s_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_s_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_s_neg_05'].min(),
- high = dftr['atomic_r_up_s_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_s_neg_05", "@atomic_r_up_s_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_s_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_s_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_s_neg_05'].min(),
- high = dftr['atomic_r_dn_s_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_s_neg_05", "@atomic_r_dn_s_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_p_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_p_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_p_neg_05'].min(),
- high = dftr['atomic_r_up_p_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_p_neg_05", "@atomic_r_up_p_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_p_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_p_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_p_neg_05'].min(),
- high = dftr['atomic_r_dn_p_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_p_neg_05", "@atomic_r_dn_p_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_d_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_d_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_d_neg_05'].min(),
- high = dftr['atomic_r_up_d_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_d_neg_05", "@atomic_r_up_d_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_dn_d_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_d_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_d_neg_05'].min(),
- high = dftr['atomic_r_dn_d_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_d_neg_05", "@atomic_r_dn_d_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_r_up_val_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_val_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_val_neg_05'].min(),
- high = dftr['atomic_r_up_val_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_val_neg_05", "@atomic_r_up_val_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_val_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_val_neg_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_val_neg_05'].min(),
- high = dftr['atomic_r_dn_val_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_val_neg_05", "@atomic_r_dn_val_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_s' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_s', palette = Colorblind[8],
- low = dftr['atomic_r_up_s'].min(),
- high = dftr['atomic_r_up_s'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_s", "@atomic_r_up_s pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_s' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_s', palette = Colorblind[8],
- low = dftr['atomic_r_dn_s'].min(),
- high = dftr['atomic_r_dn_s'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_s", "@atomic_r_dn_s pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_p' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_p', palette = Colorblind[8],
- low = dftr['atomic_r_up_p'].min(),
- high = dftr['atomic_r_up_p'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_p", "@atomic_r_up_p pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_p' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_p', palette = Colorblind[8],
- low = dftr['atomic_r_dn_p'].min(),
- high = dftr['atomic_r_dn_p'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_p", "@atomic_r_dn_p pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_d' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_d', palette = Colorblind[8],
- low = dftr['atomic_r_up_d'].min(),
- high = dftr['atomic_r_up_d'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_d", "@atomic_r_up_d pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_d' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_d', palette = Colorblind[8],
- low = dftr['atomic_r_dn_d'].min(),
- high = dftr['atomic_r_dn_d'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_d", "@atomic_r_dn_d pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_val' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_val', palette = Colorblind[8],
- low = dftr['atomic_r_up_val'].min(),
- high = dftr['atomic_r_up_val'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_val", "@atomic_r_up_val pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_val' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_val', palette = Colorblind[8],
- low = dftr['atomic_r_dn_val'].min(),
- high = dftr['atomic_r_dn_val'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_val", "@atomic_r_dn_val pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_s_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_s_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_s_05'].min(),
- high = dftr['atomic_r_up_s_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_s_05", "@atomic_r_up_s_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_s_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_s_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_s_05'].min(),
- high = dftr['atomic_r_dn_s_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_s_05", "@atomic_r_dn_s_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_p_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_p_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_p_05'].min(),
- high = dftr['atomic_r_up_p_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_p_05", "@atomic_r_up_p_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_p_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_p_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_p_05'].min(),
- high = dftr['atomic_r_dn_p_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_p_05", "@atomic_r_dn_p_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_d_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_d_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_d_05'].min(),
- high = dftr['atomic_r_up_d_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_d_05", "@atomic_r_up_d_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_d_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_d_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_d_05'].min(),
- high = dftr['atomic_r_dn_d_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_d_05", "@atomic_r_dn_d_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_val_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_val_05', palette = Colorblind[8],
- low = dftr['atomic_r_up_val_05'].min(),
- high = dftr['atomic_r_up_val_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_val_05", "@atomic_r_up_val_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_val_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_val_05', palette = Colorblind[8],
- low = dftr['atomic_r_dn_val_05'].min(),
- high = dftr['atomic_r_dn_val_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_val_05", "@atomic_r_dn_val_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_s_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_s_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_s_1'].min(),
- high = dftr['atomic_r_up_s_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_s_1", "@atomic_r_up_s_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_s_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_s_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_s_1'].min(),
- high = dftr['atomic_r_dn_s_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_s_1", "@atomic_r_dn_s_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_p_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_p_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_p_1'].min(),
- high = dftr['atomic_r_up_p_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_p_1", "@atomic_r_up_p_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_p_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_p_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_p_1'].min(),
- high = dftr['atomic_r_dn_p_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_p_1", "@atomic_r_dn_p_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_d_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_d_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_d_1'].min(),
- high = dftr['atomic_r_up_d_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_d_1", "@atomic_r_up_d_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_d_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_d_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_d_1'].min(),
- high = dftr['atomic_r_dn_d_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_d_1", "@atomic_r_dn_d_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_up_val_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_up_val_1', palette = Colorblind[8],
- low = dftr['atomic_r_up_val_1'].min(),
- high = dftr['atomic_r_up_val_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_up_val_1", "@atomic_r_up_val_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_dn_val_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_dn_val_1', palette = Colorblind[8],
- low = dftr['atomic_r_dn_val_1'].min(),
- high = dftr['atomic_r_dn_val_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_dn_val_1", "@atomic_r_dn_val_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
-
- p2.rect("group", "period", 0.90, 0.90, source= source, fill_alpha=0.6,color=color_mapper)
- text_props = {"source":source, "text_align": "left", "text_baseline": "middle", "text_color" : "black"}
-
- x1 = dodge("group", -0.4, range=p2.x_range)
-
- r1 = p2.text(x=x1, y="period", text="symbol", **text_props)
- r1.glyph.text_font_style="bold"
-
- r1 = p2.text(x=x1, y=dodge("period", 0.3, range=p2.y_range), text="atomic number", **text_props)
- r1.glyph.text_font_size="8pt"
-
- r1 = p2.text(x=x1, y=dodge("period", -0.35, range=p2.y_range), text="name", **text_props)
- r1.glyph.text_font_size="5pt"
- #Defines color bar
- color_bar = ColorBar(color_mapper=color_mapper['transform'],
- formatter = NumeralTickFormatter(format='0.0000'),label_standoff = 13, width=8, location=(0,0))
- # Set color_bar location
- p2.add_layout(color_bar, 'right')
- p2.outline_line_color = None
- p2.grid.grid_line_color = None
- p2.axis.axis_line_color = None
- p2.axis.major_tick_line_color = None
- p2.axis.major_label_standoff = 0
- p2.axis.visible = False
- output_notebook(hide_banner=True)
- show(p2,notebook_handle=True)
- push_notebook()
-
-
-# In[6]:
-
-
-def ptableplotgenf(Feature):
- source = ColumnDataSource(dffa)
-
- p2 = figure(plot_width=950, plot_height=500,title="Periodic Table",
- x_range=groups, y_range=list(reversed(periods)), toolbar_location=None,tools="hover")
-
-
- if Feature == 'atomic_ea' :
- color_mapper = linear_cmap(field_name = 'atomic_ea', palette = Colorblind[8],
- low = dffa['atomic_ea'].min(),
- high = dffa['atomic_ea'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ea", "@atomic_ea eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ip' :
- color_mapper = linear_cmap(field_name = 'atomic_ip', palette = Colorblind[8],
- low = dffa['atomic_ip'].min(),
- high = dffa['atomic_ip'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ip", "@atomic_ip eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic number' :
- color_mapper = linear_cmap(field_name = 'atomic number', palette = Colorblind[8],
- low = dffa['atomic number'].min(),
- high = dffa['atomic number'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic number", "@{atomic number}"),
- ("Type", "@metal"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic mass' :
- color_mapper = linear_cmap(field_name = 'atomic mass', palette = Colorblind[8],
- low = dffa['atomic mass'].min(),
- high = dffa['atomic mass'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic mass", "@{atomic mass} amu"),
- ("Type", "@metal")
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hfomo' :
- color_mapper = linear_cmap(field_name = 'atomic_hfomo', palette = Colorblind[8],
- low = dffa['atomic_hfomo'].min(),
- high = dffa['atomic_hfomo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_hfomo", "@atomic_hfomo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hpomo' :
- color_mapper = linear_cmap(field_name = 'atomic_hpomo', palette = Colorblind[8],
- low = dffa['atomic_hpomo'].min(),
- high = dffa['atomic_hpomo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_hpomo", "@atomic_hpomo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_lfumo' :
- color_mapper = linear_cmap(field_name = 'atomic_lfumo', palette = Colorblind[8],
- low = dffa['atomic_lfumo'].min(),
- high = dffa['atomic_lfumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lfumo", "@atomic_lfumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_hpumo' :
- color_mapper = linear_cmap(field_name = 'atomic_hpumo', palette = Colorblind[8],
- low = dffa['atomic_hpumo'].min(),
- high = dffa['atomic_hpumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lpumo", "@atomic_hpumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_lpumo' :
- color_mapper = linear_cmap(field_name = 'atomic_lpumo', palette = Colorblind[8],
- low = dffa['atomic_lpumo'].min(),
- high = dffa['atomic_lpumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lpumo", "@atomic_lpumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ip_by_half_charged_homo' :
- color_mapper = linear_cmap(field_name = 'atomic_ip_by_half_charged_homo', palette = Colorblind[8],
- low = dffa['atomic_ip_by_half_charged_homo'].min(),
- high = dffa['atomic_ip_by_half_charged_homo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ip_by_half_charged_homo", "@atomic_ip_by_half_charged_homo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ea_by_half_charged_homo' :
- color_mapper = linear_cmap(field_name = 'atomic_ea_by_half_charged_homo', palette = Colorblind[8],
- low = dffa['atomic_ea_by_half_charged_homo'].min(),
- high = dffa['atomic_ea_by_half_charged_homo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ea_by_half_charged_homo", "@atomic_ea_by_half_charged_homo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- #non spin features
-
- if Feature == 'atomic_r_s_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s_neg_1', palette = Colorblind[8],
- low = dffa['atomic_r_s_neg_1'].min(),
- high = dffa['atomic_r_s_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s_neg_1", "@atomic_r_s_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p_neg_1', palette = Colorblind[8],
- low = dffa['atomic_r_p_neg_1'].min(),
- high = dffa['atomic_r_p_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p_neg_1", "@atomic_r_p_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d_neg_1', palette = Colorblind[8],
- low = dffa['atomic_r_d_neg_1'].min(),
- high = dffa['atomic_r_d_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d_neg_1", "@atomic_r_d_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_val_neg_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_val_neg_1', palette = Colorblind[8],
- low = dffa['atomic_r_val_neg_1'].min(),
- high = dffa['atomic_r_val_neg_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_val_neg_1", "@atomic_r_val_neg_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_s_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s_neg_05', palette = Colorblind[8],
- low = dffa['atomic_r_s_neg_05'].min(),
- high = dffa['atomic_r_s_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s_neg_05", "@atomic_r_s_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p_neg_05', palette = Colorblind[8],
- low = dffa['atomic_r_p_neg_05'].min(),
- high = dffa['atomic_r_p_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p_neg_05", "@atomic_r_p_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d_neg_05', palette = Colorblind[8],
- low = dffa['atomic_r_d_neg_05'].min(),
- high = dffa['atomic_r_d_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d_neg_05", "@atomic_r_d_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_val_neg_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_val_neg_05', palette = Colorblind[8],
- low = dffa['atomic_r_val_neg_05'].min(),
- high = dffa['atomic_r_val_neg_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_val_neg_05", "@atomic_r_val_neg_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_s' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s', palette = Colorblind[8],
- low = dffa['atomic_r_s'].min(),
- high = dffa['atomic_r_s'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s", "@atomic_r_s pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p', palette = Colorblind[8],
- low = dffa['atomic_r_p'].min(),
- high = dffa['atomic_r_p'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p", "@atomic_r_p pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d', palette = Colorblind[8],
- low = dffa['atomic_r_d'].min(),
- high = dffa['atomic_r_d'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d", "@atomic_r_d pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_val' :
- color_mapper = linear_cmap(field_name = 'atomic_r_val', palette = Colorblind[8],
- low = dffa['atomic_r_val'].min(),
- high = dffa['atomic_r_val'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_val", "@atomic_r_val pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_s_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s_05', palette = Colorblind[8],
- low = dffa['atomic_r_s_05'].min(),
- high = dffa['atomic_r_s_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s_05", "@atomic_r_s_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p_05', palette = Colorblind[8],
- low = dffa['atomic_r_p_05'].min(),
- high = dffa['atomic_r_p_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p_05", "@atomic_r_p_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d_05', palette = Colorblind[8],
- low = dffa['atomic_r_d_05'].min(),
- high = dffa['atomic_r_d_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d_05", "@atomic_r_d_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_val_05' :
- color_mapper = linear_cmap(field_name = 'atomic_r_val_05', palette = Colorblind[8],
- low = dffa['atomic_r_val_05'].min(),
- high = dffa['atomic_r_val_05'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_val_05", "@atomic_r_val_05 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_s_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s_1', palette = Colorblind[8],
- low = dffa['atomic_r_s_1'].min(),
- high = dffa['atomic_r_s_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s_1", "@atomic_r_s_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p_1', palette = Colorblind[8],
- low = dffa['atomic_r_p_1'].min(),
- high = dffa['atomic_r_p_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p_1", "@atomic_r_p_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d_1', palette = Colorblind[8],
- low = dffa['atomic_r_d_1'].min(),
- high = dffa['atomic_r_d_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d_1", "@atomic_r_d_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_val_1' :
- color_mapper = linear_cmap(field_name = 'atomic_r_val_1', palette = Colorblind[8],
- low = dffa['atomic_r_val_1'].min(),
- high = dffa['atomic_r_val_1'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_val_1", "@atomic_r_val_1 pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
-
-
- # p2 = figure(plot_width=1000, plot_height=550,title="Periodic Table",
- # x_range=groups, y_range=list(reversed(periods)), toolbar_location=None,tools="hover")
-
-
-
-
- p2.rect("group", "period", 0.90, 0.90, source= source, fill_alpha=0.6,color=color_mapper)
- text_props = {"source":source, "text_align": "left", "text_baseline": "middle", "text_color" : "black"}
-
- x1 = dodge("group", -0.4, range=p2.x_range)
-
- r1 = p2.text(x=x1, y="period", text="symbol", **text_props)
- r1.glyph.text_font_style="bold"
-
- r1 = p2.text(x=x1, y=dodge("period", 0.3, range=p2.y_range), text="atomic number", **text_props)
- r1.glyph.text_font_size="8pt"
-
- r1 = p2.text(x=x1, y=dodge("period", -0.35, range=p2.y_range), text="name", **text_props)
- r1.glyph.text_font_size="5pt"
- #Defines color bar
- color_bar = ColorBar(color_mapper=color_mapper['transform'],
- formatter = NumeralTickFormatter(format='0.0000'),label_standoff = 13, width=8, location=(0,0))
- # Set color_bar location
- p2.add_layout(color_bar, 'right')
- p2.outline_line_color = None
- p2.grid.grid_line_color = None
- p2.axis.axis_line_color = None
- p2.axis.major_tick_line_color = None
- p2.axis.major_label_standoff = 0
- p2.axis.visible = False
- output_notebook(hide_banner=True)
- show(p2,notebook_handle=True)
- push_notebook()
-
-def ptableplotgenlda(Feature):
- source = ColumnDataSource(dflda)
-
- p2 = figure(plot_width=950, plot_height=500,title="Periodic Table",
- x_range=groups, y_range=list(reversed(periods)), toolbar_location=None,tools="hover")
-
-
- if Feature == 'atomic_ea' :
- color_mapper = linear_cmap(field_name = 'atomic_ea', palette = Colorblind[8],
- low = dflda['atomic_ea'].min(),
- high = dflda['atomic_ea'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ea", "@atomic_ea eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_ip' :
- color_mapper = linear_cmap(field_name = 'atomic_ip', palette = Colorblind[8],
- low = dflda['atomic_ip'].min(),
- high = dflda['atomic_ip'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_ip", "@atomic_ip eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic number' :
- color_mapper = linear_cmap(field_name = 'atomic number', palette = Colorblind[8],
- low = dflda['atomic number'].min(),
- high = dflda['atomic number'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic number", "@{atomic number}"),
- ("Type", "@metal"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic mass' :
- color_mapper = linear_cmap(field_name = 'atomic mass', palette = Colorblind[8],
- low = dflda['atomic mass'].min(),
- high = dflda['atomic mass'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Atomic mass", "@{atomic mass} amu"),
- ("Type", "@metal")
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_homo' :
- color_mapper = linear_cmap(field_name = 'atomic_homo', palette = Colorblind[8],
- low = dflda['atomic_homo'].min(),
- high = dflda['atomic_homo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_homo", "@atomic_homo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- if Feature == 'atomic_lumo' :
- color_mapper = linear_cmap(field_name = 'atomic_lumo', palette = Colorblind[8],
- low = dflda['atomic_lumo'].min(),
- high = dflda['atomic_lumo'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_lumo", "@atomic_lumo eV"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
- #non spin features
-
- if Feature == 'atomic_r_s' :
- color_mapper = linear_cmap(field_name = 'atomic_r_s', palette = Colorblind[8],
- low = dflda['atomic_r_s'].min(),
- high = dflda['atomic_r_s'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_s", "@atomic_r_s pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_p' :
- color_mapper = linear_cmap(field_name = 'atomic_r_p', palette = Colorblind[8],
- low = dflda['atomic_r_p'].min(),
- high = dflda['atomic_r_p'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_p", "@atomic_r_p pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
- if Feature == 'atomic_r_d' :
- color_mapper = linear_cmap(field_name = 'atomic_r_d', palette = Colorblind[8],
- low = dflda['atomic_r_d'].min(),
- high = dflda['atomic_r_d'].max())
- p2.hover.tooltips = [
- ("Name", "@name"),
- ("Type", "@metal"),
- ("atomic_r_d", "@atomic_r_d pm"),
- ]
- #p2.hover.muted_policy = 'ignore'
-
-
-
- p2.rect("group", "period", 0.90, 0.90, source= source, fill_alpha=0.6,color=color_mapper)
- text_props = {"source":source, "text_align": "left", "text_baseline": "middle", "text_color" : "black"}
-
- x1 = dodge("group", -0.4, range=p2.x_range)
-
- r1 = p2.text(x=x1, y="period", text="symbol", **text_props)
- r1.glyph.text_font_style="bold"
-
- r1 = p2.text(x=x1, y=dodge("period", 0.3, range=p2.y_range), text="atomic number", **text_props)
- r1.glyph.text_font_size="8pt"
-
- r1 = p2.text(x=x1, y=dodge("period", -0.35, range=p2.y_range), text="name", **text_props)
- r1.glyph.text_font_size="5pt"
- #Defines color bar
- color_bar = ColorBar(color_mapper=color_mapper['transform'],
- formatter = NumeralTickFormatter(format='0.0000'),label_standoff = 13, width=8, location=(0,0))
- # Set color_bar location
- p2.add_layout(color_bar, 'right')
- p2.outline_line_color = None
- p2.grid.grid_line_color = None
- p2.axis.axis_line_color = None
- p2.axis.major_tick_line_color = None
- p2.axis.major_label_standoff = 0
- p2.axis.visible = False
- output_notebook(hide_banner=True)
- show(p2,notebook_handle=True)
- push_notebook()
-
-
-# In[7]:
-
-
-def showfigf():
- return interact(ptableplotgenf, Feature = Feature)
-
-def showfigt():
- return interact(ptableplotgent, Feature = Feature)
-
-def showfiglda():
- return interact(ptableplotgenlda, Feature = Feature)
-
-
-# In[8]:
-
-def lda(df3,df4):
- for i in df4.atomic_element_symbol:
- for j in df3.symbol:
- #print("In for",i)
- if (i==j):
- #print("In if",i)
-
- df3["atomic_homo"] = df4["E_HOMO"]
- df3["atomic_lumo"] = df4["E_LUMO"]
- df3["atomic_ip"] = df4["IP"]
- df3["atomic_ea"] = df4["EA"]
- df3["atomic_r_s"] = df4["r_s"]*100
- df3["atomic_r_p"] = df4["r_p"]*100
- df3["atomic_r_d"] = df4["r_d"]*100
- globals()['dflda'] = df3
-
-
-def f(df3,df4):
- for i in df4.atomic_element_symbol:
- for j in df3.symbol:
- #print("In for",i)
- if (i==j):
- #print("In if",i)
-
- df3["atomic_hfomo"] = df4["atomic_hfomo"]*6.242e+18
- df3["atomic_hpomo"] = df4["atomic_hpomo"]*6.242e+18
- df3["atomic_lfumo"] = df4["atomic_lfumo"]*6.242e+18
- df3["atomic_lpumo"] = df4["atomic_lpumo"]*6.242e+18
- df3["atomic_ip_by_half_charged_homo"] = df4["atomic_ip_by_half_charged_homo"]*6.242e+18
- df3["atomic_ea_by_half_charged_homo"] = df4["atomic_ea_by_half_charged_homo"]*6.242e+18
- df3["atomic_ip"] = df4["atomic_ip_by_energy_difference"]*6.242e+18
- df3["atomic_ea"] = df4["atomic_ea_by_energy_difference"]*6.242e+18
- df3["atomic_r_s_neg_1"] = df4["r_s_neg_1.0"]*100
- df3["atomic_r_p_neg_1"] = df4["r_p_neg_1.0"]*100
- df3["atomic_r_d_neg_1"] = df4["r_d_neg_1.0"]*100
- df3["atomic_r_val_neg_1"] = df4["r_val_neg_1.0"]*100
- df3["atomic_r_s_neg_05"] = df4["r_s_neg_0.5"]*100
- df3["atomic_r_p_neg_05"] = df4["r_p_neg_0.5"]*100
- df3["atomic_r_d_neg_05"] = df4["r_d_neg_0.5"]*100
- df3["atomic_r_val_neg_05"] = df4["r_val_neg_0.5"]*100
- df3["atomic_r_s"] = df4["r_s_0.0"]*100
- df3["atomic_r_p"] = df4["r_p_0.0"]*100
- df3["atomic_r_d"] = df4["r_d_0.0"]*100
- df3["atomic_r_val"] = df4["r_val_0.0"]*100
- df3["atomic_r_s_05"] = df4["r_s_0.5"]*100
- df3["atomic_r_p_05"] = df4["r_p_0.5"]*100
- df3["atomic_r_d_05"] = df4["r_d_0.5"]*100
- df3["atomic_r_val_05"] = df4["r_val_0.5"]*100
- df3["atomic_r_s_1"] = df4["r_s_1.0"]*100
- df3["atomic_r_p_1"] = df4["r_p_1.0"]*100
- df3["atomic_r_d_1"] = df4["r_d_1.0"]*100
- df3["atomic_r_val_1"] = df4["r_val_1.0"]*100
- globals()['dffa'] = df3
-
-def t(df3,df4):
- for i in df4.atomic_element_symbol:
- for j in df3.symbol:
- if (i==j):
- df3["atomic_hfomo"] = df4["atomic_hfomo"]*6.242e+18
- df3["atomic_hpomo"] = df4["atomic_hpomo"]*6.242e+18
- df3["atomic_lfumo"] = df4["atomic_lfumo"]*6.242e+18
- df3["atomic_lpumo"] = df4["atomic_lpumo"]*6.242e+18
- df3["atomic_ip_by_half_charged_homo"] = df4["atomic_ip_by_half_charged_homo"]*6.242e+18
- df3["atomic_ea_by_half_charged_homo"] = df4["atomic_ea_by_half_charged_homo"]*6.242e+18
- df3["atomic_ip"] = df4["atomic_ip_by_energy_difference"]*6.242e+18
- df3["atomic_ea"] = df4["atomic_ea_by_energy_difference"]*6.242e+18
- df3["atomic_r_up_s_neg_1"] = df4["r_up_s_neg_1.0"]*100
- df3["atomic_r_dn_s_neg_1"] = df4["r_dn_s_neg_1.0"]*100
- df3["atomic_r_up_p_neg_1"] = df4["r_up_p_neg_1.0"]*100
- df3["atomic_r_dn_p_neg_1"] = df4["r_dn_p_neg_1.0"]*100
- df3["atomic_r_dn_d_neg_1"] = df4["r_dn_d_neg_1.0"]*100
- df3["atomic_r_dn_d_neg_1"] = df4["r_dn_d_neg_1.0"]*100
- df3["atomic_r_up_val_neg_1"] = df4["r_up_val_neg_1.0"]*100
- df3["atomic_r_dn_val_neg_1"] = df4["r_dn_val_neg_1.0"]*100
- df3["atomic_r_up_s_neg_05"] = df4["r_up_s_neg_0.5"]*100
- df3["atomic_r_dn_s_neg_05"] = df4["r_dn_s_neg_0.5"]*100
- df3["atomic_r_up_p_neg_05"] = df4["r_up_p_neg_0.5"]*100
- df3["atomic_r_dn_p_neg_05"] = df4["r_dn_p_neg_0.5"]*100
- df3["atomic_r_up_d_neg_05"] = df4["r_up_d_neg_0.5"]*100
- df3["atomic_r_dn_d_neg_05"] = df4["r_dn_d_neg_0.5"]*100
- df3["atomic_r_up_val_neg_05"] = df4["r_up_val_neg_0.5"]*100
- df3["atomic_r_dn_val_neg_05"] = df4["r_dn_val_neg_0.5"]*100
- df3["atomic_r_up_s"] = df4["r_up_s_0.0"]*100
- df3["atomic_r_dn_s"] = df4["r_dn_s_0.0"]*100
- df3["atomic_r_up_p"] = df4["r_up_p_0.0"]*100
- df3["atomic_r_dn_p"] = df4["r_dn_p_0.0"]*100
- df3["atomic_r_up_d"] = df4["r_up_d_0.0"]*100
- df3["atomic_r_dn_d"] = df4["r_dn_d_0.0"]*100
- df3["atomic_r_up_val"] = df4["r_up_val_0.0"]*100
- df3["atomic_r_dn_val"] = df4["r_dn_val_0.0"]*100
- df3["atomic_r_up_s_05"] = df4["r_up_s_0.5"]*100
- df3["atomic_r_dn_s_05"] = df4["r_dn_s_0.5"]*100
- df3["atomic_r_up_p_05"] = df4["r_up_p_0.5"]*100
- df3["atomic_r_dn_p_05"] = df4["r_dn_p_0.5"]*100
- df3["atomic_r_up_d_05"] = df4["r_up_d_0.5"]*100
- df3["atomic_r_dn_d_05"] = df4["r_dn_d_0.5"]*100
- df3["atomic_r_up_val_05"] = df4["r_up_val_0.5"]*100
- df3["atomic_r_dn_val_05"] = df4["r_dn_val_0.5"]*100
- df3["atomic_r_up_s_1"] = df4["r_up_s_1.0"]*100
- df3["atomic_r_dn_s_1"] = df4["r_dn_s_1.0"]*100
- df3["atomic_r_up_p_1"] = df4["r_up_p_1.0"]*100
- df3["atomic_r_dn_p_1"] = df4["r_dn_p_1.0"]*100
- df3["atomic_r_up_d_1"] = df4["r_up_d_1.0"]*100
- df3["atomic_r_dn_d_1"] = df4["r_dn_d_1.0"]*100
- df3["atomic_r_up_val_1"] = df4["r_up_val_1.0"]*100
- df3["atomic_r_dn_val_1"] = df4["r_dn_val_1.0"]*100
- globals()['dftr'] = df3
-
-
-# In[9]:
-path = os.path.abspath(os.path.join(os.path.dirname(__file__),".."))
-
-def heatmap(Spin = '', method = ''):
- if Spin.lower() == 'false' and method.lower() == 'hse06':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_hse06_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'false' and method.lower() =='pbe':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_pbe_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'false' and method.lower() =='pbe0':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_pbe0_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'false' and method.lower() =='pbesol':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_pbesol_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'false' and method.lower() =='pw-lda':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_pw-lda_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'false' and method.lower() =='revpbe':
- clean();
- path_new = os.path.join(path, "data","dft", "no_spin_revpbe_really_tight.csv")
- df4 = pd.read_csv(path_new)
- f(df3,df4)
- featuref()
- showfigf()
- elif Spin.lower() == 'true' and method.lower() =='hse06':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_hse06_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'true' and method.lower() =='pbe':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_pbe_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'true' and method.lower() =='pbe0':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_pbe0_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'true' and method.lower() =='pbesol':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_pbesol_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'true' and method.lower() =='pw-lda':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_pw-lda_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'true' and method.lower() =='revpbe':
- clean();
- path_new = os.path.join(path, "data","dft", "spin_revpbe_really_tight.csv")
- df4 = pd.read_csv(path_new)
- t(df3,df4)
- featuret()
- showfigt()
- elif Spin.lower() == 'false' and method.lower() =='lda2015':
- clean();
- path_new = os.path.join(path, "data","lda2015", "Atomic_features.csv")
- df4 = pd.read_csv(path_new)
- lda(df3,df4)
- featurelda()
- showfiglda()
-
- else:
- raise Exception("Please check the input parameters or Data for specified functional and spin setting is not available")
-
-
-# In[ ]:
-
-
-
-
-
-# In[ ]:
-
-
-
-
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_hse06_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_hse06_really_tight.csv
deleted file mode 100644
index 989e6941..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_hse06_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
-0,1.0,H,hse06,NAO/really_tight,-1.0541825490111554e-18,-1.0541825490111554e-18,-1.0541825490111554e-18,-1.0541825490111554e-18,-3.310683319681256e-19,1.9364176536492838e-18,-3.033817562082048e-19,1.955482200512333e-18,0.64415,,,0.64415,0.60645,,,0.60645,0.55775,,,0.55775,0.5145500000000001,,,0.5145500000000001,0.52875,,,0.52875
-1,2.0,He,hse06,NAO/really_tight,-2.85816292826064e-18,-2.85816292826064e-18,3.1452649678248963e-19,3.1452649678248963e-19,3.515808583167717e-19,4.5068083935724975e-18,3.4039684267854724e-19,4.4790433589318594e-18,2.86485,,,2.86485,2.78785,,,2.78785,0.29655000000000004,,,0.29655000000000004,0.28035,,,0.28035,0.26695,,,0.26695
-2,3.0,Li,hse06,NAO/really_tight,-4.494313704304703e-19,-4.494313704304703e-19,-4.494313704304703e-19,-4.494313704304703e-19,-8.210029013256131e-20,8.266625729670478e-19,-8.111980448772481e-20,8.350688743505471e-19,2.05605,,,2.05605,1.85635,,,1.85635,1.6841500000000005,,,1.6841500000000005,1.57445,,,1.57445,0.19135,,,0.19135
-3,4.0,Be,hse06,NAO/really_tight,-9.725756828307072e-19,-9.725756828307072e-19,-2.3601663801004803e-19,-2.3601663801004803e-19,1.9577264410825244e-19,1.567082176782981e-18,2.0859858949829766e-19,1.5625820299701697e-18,1.16365,,1.7248500000000002,1.7248500000000002,1.12275,1.4972500000000002,,1.4972500000000002,1.08065,,,1.08065,1.0438500000000002,,,1.0438500000000002,1.01655,,,1.01655
-4,5.0,B,hse06,NAO/really_tight,-1.6795505363482942e-18,-5.129064037933248e-19,-5.129064037933248e-19,-5.129064037933248e-19,3.9778599436873204e-20,1.2188226985126196e-18,5.589673794647041e-20,1.1943794120376383e-18,0.81445,,0.97205,0.97205,0.81005,0.91385,,0.91385,0.80105,0.86695,,0.86695,0.7877500000000001,0.8198500000000001,,0.8198500000000001,0.77135,0.76985,,0.77135
-5,6.0,C,hse06,NAO/really_tight,-2.4659693176082494e-18,-8.239497686021951e-19,-8.239497686021951e-19,-8.239497686021951e-19,-1.3489881886230096e-19,1.6780590847118225e-18,-1.1771672286003839e-19,1.6545341505911237e-18,0.64785,,0.67855,0.67855,0.64515,0.66795,,0.66795,0.64025,0.65095,,0.65095,0.63315,0.62825,,0.62825,0.62455,0.6012500000000001,,0.6012500000000001
-6,7.0,N,hse06,NAO/really_tight,-1.1739821014782335e-18,-1.1739821014782335e-18,-1.1739821014782335e-18,-1.1739821014782335e-18,-3.508389169727571e-19,2.1785625584702523e-18,-3.3053704775414396e-19,2.1560763156131137e-18,0.5438500000000001,,0.53695,0.53695,0.54055,0.5327500000000001,,0.5327500000000001,0.53525,0.5226500000000001,,0.5226500000000001,0.5285500000000001,0.50785,,0.50785,0.52085,0.49025,,0.49025
-7,8.0,O,hse06,NAO/really_tight,-1.5680903131924802e-18,-1.5680935175457214e-18,5.570175305171905e-19,-1.5680935175457214e-18,-6.111350570940711e-19,2.7225466414094683e-18,-5.876879975691647e-19,2.700705816498279e-18,0.46605,,0.44915,0.44915,0.46375,0.44515,,0.44515,0.46035,0.43705,,0.43705,0.45585,0.42595,,0.42595,0.45095,0.41375,,0.41365
-8,9.0,F,hse06,NAO/really_tight,-2.009675824710893e-18,-2.009675824710893e-18,3.480712686921792e-19,-2.009675824710893e-18,-9.12607146784249e-19,3.3074627944373156e-18,-8.862071477332417e-19,3.2871937837784644e-18,0.40805,,0.38745,0.38745,0.40635,0.38215,,0.38205,0.40405,0.37495,,0.37495,0.40125,0.36735,,0.36725,0.39835,0.35985,,0.35995
-9,10.0,Ne,hse06,NAO/really_tight,-2.4934867010704896e-18,-2.4934867010704896e-18,5.301410177032703e-19,5.301410177032703e-19,3.2699533988278793e-19,3.935551768743723e-18,3.193362309981312e-19,3.915825404892173e-18,2.43805,,,2.43805,2.37765,,,2.37765,0.36025,0.32895,,0.32895,0.35815,0.32495,,0.32495,0.35585,0.32135,,0.32135
-10,11.0,Na,hse06,NAO/really_tight,-4.271018348663809e-19,-4.271018348663809e-19,-4.271018348663809e-19,-4.271018348663809e-19,-7.961977832255467e-20,7.950118681108224e-19,-7.85755480138944e-20,7.933513994981568e-19,2.13215,,,2.13215,1.95145,,,1.95145,1.80045,,,1.80045,1.6862500000000002,,,1.6862500000000002,0.32095,0.28665,,0.28665
-11,12.0,Mg,hse06,NAO/really_tight,-8.078575066228801e-19,-8.078575066228801e-19,-1.2343489121967362e-19,-1.2343489121967362e-19,1.5572017558522047e-19,1.3019389293688137e-18,1.6329223901531519e-19,1.2993460133493503e-18,1.44135,,2.32715,2.32715,1.3977500000000005,2.10265,,2.10265,1.35285,,,1.35285,1.3080500000000002,,,1.3080500000000002,1.2748500000000005,,,1.2748500000000005
-12,13.0,Al,hse06,NAO/really_tight,-1.328318173183277e-18,-3.784261069498561e-19,-3.784261069498561e-19,-3.784261069498561e-19,7.115932525946767e-20,8.692221029525943e-19,7.61306264905536e-20,8.59191245553312e-19,1.15315,,1.6294500000000005,1.6294500000000005,1.1298500000000002,1.5351500000000002,,1.5351500000000002,1.1057500000000002,1.43935,,1.43935,1.0813500000000005,1.3516500000000002,,1.3516500000000002,1.0573500000000002,1.27815,,1.0573500000000002
-13,14.0,Si,hse06,NAO/really_tight,-1.886909041142093e-18,-6.323502730505857e-19,-6.323502730505857e-19,-6.323502730505857e-19,-1.1314103316298504e-19,1.2064243419552347e-18,-1.075188686686464e-19,1.1966625137222786e-18,0.96895,,1.28625,1.28615,0.95805,1.2153500000000002,,1.21545,0.94605,1.15775,,1.15775,0.93325,1.1123500000000002,,1.1123500000000002,0.92035,1.0772500000000005,,1.0772500000000005
-14,15.0,P,hse06,NAO/really_tight,-9.01182692607859e-19,-9.01182692607859e-19,-9.01182692607859e-19,-9.01182692607859e-19,-2.9098663374106264e-19,1.561878959781018e-18,-2.865621060430464e-19,1.5536915519013506e-18,0.84835,,1.05615,1.05615,0.8409500000000001,1.01425,,1.01415,0.8330500000000001,0.97925,,0.97915,0.82475,0.95005,,0.94995,0.81635,0.92595,,0.92595
-15,16.0,S,hse06,NAO/really_tight,-1.1921043212361023e-18,-1.1921043212361023e-18,8.332327799431104e-19,-1.1921043212361023e-18,-5.045203774422176e-19,1.93492353474561e-18,-5.004655023328128e-19,1.9272166005681795e-18,0.75775,,0.90075,0.90075,0.75265,0.87475,,0.87475,0.74695,0.8522500000000001,,0.8522500000000001,0.74105,0.8330500000000001,,0.8331500000000001,0.73495,0.8168500000000001,,0.8168500000000001
-16,17.0,Cl,hse06,NAO/really_tight,-1.509378550923264e-18,-1.509378550923264e-18,8.859540038271553e-19,-1.509378550923264e-18,-7.414235222073696e-19,2.3334642353720614e-18,-7.389815358713089e-19,2.3266552538998267e-18,0.6867500000000001,,0.79025,0.79015,0.6827500000000001,0.77275,,0.77285,0.67845,0.7573500000000001,,0.7573500000000001,0.67395,0.74395,,0.74395,0.66925,0.7323500000000001,,0.7323500000000001
-17,18.0,Ar,hse06,NAO/really_tight,-1.8474121830861314e-18,-1.8474121830861314e-18,7.750096815432384e-19,7.750096815432384e-19,3.5500684294590087e-19,2.76687408152374e-18,3.5796631150224e-19,2.7582479898343102e-18,2.49285,,,2.49285,2.45645,,,2.45645,0.62225,0.6829500000000001,,0.6829500000000001,0.61995,0.67725,,0.67735,0.61755,0.6726500000000001,,0.6726500000000001
-18,19.0,K,hse06,NAO/really_tight,-3.5685440092740483e-19,-3.5685440092740483e-19,-3.5685440092740483e-19,-3.5685440092740483e-19,-5.57438726722313e-20,6.66889846036673e-19,-5.60329229592384e-20,6.645299904793536e-19,2.59365,,,2.59365,2.38825,,,2.38825,2.23685,,,2.23685,2.13415,,,2.13415,0.5699500000000001,0.6113500000000001,,0.6113500000000001
-19,20.0,Ca,hse06,NAO/really_tight,-6.315908413323264e-19,-6.315908413323264e-19,-1.498147292811456e-19,-1.498147292811456e-19,2.202032524953983e-19,1.023589048922382e-18,2.2355330607684484e-19,1.0240167675947328e-18,1.9962500000000003,,,2.07055,1.89425,,0.70845,2.02305,1.80815,,,1.80815,1.73995,,,1.73995,1.6818500000000003,,,1.6818500000000003
-20,21.0,Sc,hse06,NAO/really_tight,-7.028252160697152e-19,-3.6203263576583037e-19,-3.6203263576583037e-19,-3.6203263576583037e-19,2.529436292021404e-19,9.931822680980284e-19,2.7014780656295037e-19,1.1351998141951488e-18,1.84895,0.64805,,0.64805,1.75605,,0.61495,0.61495,1.64915,,0.59045,0.59045,1.54235,,0.57315,0.57315,,,0.5720500000000001,0.93655
-21,22.0,Ti,hse06,NAO/really_tight,-7.630254004196545e-19,-5.693158382584512e-19,-5.693158382584512e-19,-5.693158382584512e-19,1.2496782817558613e-19,1.1983393309453754e-18,1.401007324292352e-19,1.2721811087436864e-18,1.7509500000000002,0.55955,,0.55955,1.6480500000000002,,0.54055,0.54055,1.5416500000000002,,0.52475,0.52475,1.47195,,0.51685,0.51685,1.4704500000000005,,0.52105,0.52105
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-23,24.0,Cr,hse06,NAO/really_tight,-7.670436593846209e-19,-7.670436593846209e-19,-7.547437494667393e-19,-7.670436593846209e-19,-5.426016099137746e-19,1.1523730951817438e-18,-1.143761846056704e-19,1.1532547425349442e-18,1.63675,0.43015,,0.45805,1.49385,,0.44305,0.44305,1.4243500000000002,,0.44005,0.44005,1.41305,,0.44165,1.41305,1.38295,,0.44335,0.44335
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-97,98.0,Cf,hse06,NAO/really_tight,-6.066753927022657e-19,-6.1161810757743365e-19,2.53320145514688e-20,-6.1161810757743365e-19,2.2014808793350134e-19,9.336748344338006e-19,2.26483687116288e-19,9.55634267242368e-19,2.12605,,,0.46555,1.9441500000000005,,,0.46365,1.7818500000000002,,,0.46155,1.7483500000000003,,,0.46265,1.7213500000000002,,,0.46395
-98,99.0,Es,hse06,NAO/really_tight,-5.732107296236159e-19,-5.740118179340161e-19,8.991094760605439e-20,-5.740118179340161e-19,1.3293990012836282e-19,9.05376774364613e-19,1.133764263942912e-19,9.182442714427584e-19,2.12495,,,0.45255,1.91925,,,0.45035,1.79015,,,0.44935,1.75195,,,0.45035,1.7205500000000002,,,0.45135
-99,100.0,Fm,hse06,NAO/really_tight,-5.372242405438272e-19,-5.400584909860224e-19,1.5067189377327362e-19,-5.400584909860224e-19,8.792937552660957e-20,8.672839998735143e-19,1.6574517142176e-20,1.057580765623872e-18,2.07955,,,0.44015,1.89215,,,0.43815,1.8011500000000005,,,0.43795,0.50085,,,0.50085,1.7187500000000002,,,0.43965
-100,101.0,Md,hse06,NAO/really_tight,-5.048314336244927e-19,-5.126468511807552e-19,2.02427005154976e-19,-5.126468511807552e-19,3.304969931024928e-20,8.349749867048808e-19,-8.83728580500864e-20,8.483461120071168e-19,2.14455,,,0.42845,1.86615,,,0.42685,1.78825,,,1.78825,1.74215,,,1.74215,1.6798500000000005,,,0.42825
-101,102.0,No,hse06,NAO/really_tight,-6.774675666923137e-19,-6.774675666923137e-19,4.69613989322688e-20,4.69613989322688e-20,3.980973110706866e-19,1.1006419860400028e-18,4.000522869774144e-19,1.1007706407907777e-18,1.80785,,,2.18395,1.7311500000000002,,,2.18375,1.6648500000000002,,,1.6648500000000002,1.6116500000000002,,,1.6116500000000002,1.57245,,,1.57245
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe0_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe0_really_tight.csv
deleted file mode 100644
index caf853cc..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe0_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
-0,1.0,H,pbe0,NAO/really_tight,-1.053655432902912e-18,-1.053655432902912e-18,-1.053655432902912e-18,-1.053655432902912e-18,-3.6254630831926756e-19,1.903519411144361e-18,-3.3547495609944963e-19,1.9216330150446913e-18,0.64385,,,0.64385,0.60655,,,0.60655,0.5579500000000001,,,0.5579500000000001,0.51475,,,0.51475,0.52885,,,0.52885
-1,2.0,He,pbe0,NAO/really_tight,-2.92328980571954e-18,-2.92328980571954e-18,3.5426848786143357e-19,3.5426848786143357e-19,3.7507424111932237e-19,4.537305680054162e-18,3.6467782936677115e-19,4.509574436617825e-18,2.86965,,,2.86965,2.80645,,,2.80645,0.29655000000000004,,,0.29655000000000004,0.28055,,,0.28055,0.26705,,,0.26705
-2,3.0,Li,pbe0,NAO/really_tight,-4.513844237312257e-19,-4.513844237312257e-19,-4.513844237312257e-19,-4.513844237312257e-19,-1.1229712427935229e-19,7.996526924557971e-19,-1.115066862778176e-19,8.068978028270209e-19,2.05995,,,2.05995,1.86435,,,1.86435,1.6923500000000002,,,1.6923500000000002,1.58265,,,1.58265,0.19145,,,0.19145
-3,4.0,Be,pbe0,NAO/really_tight,-1.036406399403379e-18,-1.036406399403379e-18,-1.7625705223082877e-19,-1.7625705223082877e-19,2.438407882620403e-19,1.6003074467165112e-18,2.56540520522496e-19,1.5959441537450881e-18,1.1641500000000002,,1.7266500000000002,1.7266500000000002,1.1225500000000002,1.50395,,1.50395,1.08045,,,1.08045,1.04405,,,1.04405,1.0168500000000005,,,1.0168500000000005
-4,5.0,B,pbe0,NAO/really_tight,-1.7471591853928127e-18,-4.720268673136128e-19,-4.720268673136128e-19,-4.720268673136128e-19,7.058834974269944e-20,1.1666376219981192e-18,8.629643714952959e-20,1.142297456625293e-18,0.81525,,0.97445,0.97445,0.81035,0.91495,,0.91495,0.80115,0.86765,,0.86765,0.7876500000000001,0.82025,,0.82025,0.77135,0.77015,,0.77135
-5,6.0,C,pbe0,NAO/really_tight,-2.535316328286336e-18,-8.027721980284609e-19,-8.027721980284609e-19,-8.027721980284609e-19,-1.235684568338847e-19,1.645675548947746e-18,-1.066440802336896e-19,1.6222054307366208e-18,0.64825,,0.68045,0.68045,0.64535,0.66915,,0.66905,0.64025,0.65185,,0.65185,0.63315,0.62895,,0.62895,0.6244500000000001,0.60175,,0.60175
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-7,8.0,O,pbe0,NAO/really_tight,-1.5903044920398722e-18,-1.5903044920398722e-18,6.140822552202239e-19,-1.5903044920398722e-18,-6.435370295852824e-19,2.7331919144771775e-18,-6.203355505712065e-19,2.7115076912757123e-18,0.46605,,0.44965,0.44965,0.46375,0.44555,,0.44555,0.46025,0.43745,,0.43745,0.45585,0.42625,,0.42625,0.45095,0.41395,,0.41405
-8,9.0,F,pbe0,NAO/really_tight,-2.0544758873817025e-18,-2.0544758873817025e-18,4.02739137170496e-19,-2.0544758873817025e-18,-9.681132644574819e-19,3.340536168974936e-18,-9.419084201319743e-19,3.320342818062816e-18,0.40805,,0.38745,0.38745,0.40635,0.38215,,0.38225,0.40395,0.37505,,0.37505,0.40125,0.36735,,0.36735,0.39835,0.35995,,0.35995
-9,10.0,Ne,pbe0,NAO/really_tight,-2.5603887902252347e-18,-2.5603887902252347e-18,5.892933785432065e-19,5.892933785432065e-19,3.5331269946475287e-19,3.990941186435284e-18,3.4737271968551037e-19,3.97123508114592e-18,2.44475,,,2.44475,2.38475,,,2.38475,0.36025,0.32895,,0.32895,0.35815,0.32485,,0.32485,0.35585,0.32135,,0.32135
-10,11.0,Na,pbe0,NAO/really_tight,-4.2753602473061757e-19,-4.2753602473061757e-19,-4.2753602473061757e-19,-4.2753602473061757e-19,-1.0893586459392883e-19,7.666838754036563e-19,-1.082847090933888e-19,7.651787257980097e-19,2.13665,,,2.13665,1.9583500000000005,,,1.9583500000000005,1.8069500000000005,,,1.8069500000000005,1.6939500000000005,,,1.6939500000000005,0.32095,0.28665,,0.28665
-11,12.0,Mg,pbe0,NAO/really_tight,-8.692497103786945e-19,-8.692497103786945e-19,-6.655762118127361e-20,-6.655762118127361e-20,1.9951168185201472e-19,1.3321099276326405e-18,2.06857023511488e-19,1.3295278165319809e-18,1.44385,,2.33255,2.33255,1.39905,2.11375,,2.11375,1.3537500000000002,,,1.3537500000000002,1.30885,,,1.30885,1.2751500000000002,,,1.2751500000000002
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-14,15.0,P,pbe0,NAO/really_tight,-9.038407036217664e-19,-9.038407036217664e-19,-9.038407036217664e-19,-9.038407036217664e-19,-3.043571153524376e-19,1.5537778443331563e-18,-2.9994188300334716e-19,1.5456117752026562e-18,0.8492500000000001,,1.0560500000000002,1.0559500000000002,0.84155,1.01445,,1.01445,0.83355,0.97935,,0.97935,0.82515,0.95025,,0.95025,0.8167500000000001,0.92625,,0.92625
-15,16.0,S,pbe0,NAO/really_tight,-1.2158870309952577e-18,-1.2158870309952577e-18,8.946618337612033e-19,-1.2158870309952577e-18,-5.389369449211784e-19,1.9479423541304854e-18,-5.348610300281471e-19,1.9402471030251457e-18,0.75825,,0.90075,0.90075,0.75285,0.87485,,0.87495,0.7473500000000001,0.85235,,0.8522500000000001,0.7412500000000001,0.8331500000000001,,0.8330500000000001,0.7351500000000001,0.8168500000000001,,0.8169500000000001
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-19,20.0,Ca,pbe0,NAO/really_tight,-6.877775732471615e-19,-6.877775732471615e-19,-8.606091718627201e-20,-8.606091718627201e-20,2.4345336830545955e-19,1.0496852857005163e-18,2.671613493417792e-19,1.049271877668403e-18,2.00885,,,2.02855,1.90085,,0.70525,2.02275,1.81275,,,1.81275,1.7425500000000005,,,1.7425500000000005,1.68335,,,1.68335
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-22,23.0,V,pbe0,NAO/really_tight,-8.617499216167295e-19,-7.300654229765568e-19,-7.300654229765568e-19,-7.300654229765568e-19,2.3778984699390302e-20,4.441572693553178e-19,3.8718200218252796e-20,1.2605493064766784e-18,1.6803500000000002,0.49745,,0.49735,1.57055,,0.48555,0.48545,1.4633500000000002,,0.47525,0.47525,1.42915,,0.47485,0.47495,1.4687500000000002,,0.48055,0.48255
-23,24.0,Cr,pbe0,NAO/really_tight,-8.572189661331071e-19,-8.572189661331071e-19,-8.477132522419007e-19,-8.572189661331071e-19,-1.1689118212883108e-19,1.114979361505078e-18,-5.48152687274304e-20,1.0655291638396607e-18,1.61065,0.45035,,0.45035,1.4793500000000002,,0.44015,0.44515,1.4085500000000002,,0.43745,0.43755,1.43365,,0.44465,0.44465,1.3886500000000002,,0.44335,0.44325
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-27,28.0,Ni,pbe0,NAO/really_tight,-4.374310675406784e-19,-4.374310675406784e-19,-3.2107939916156165e-19,-3.2107939916156165e-19,6.699437451038158e-21,1.3435840116317183e-18,-1.9365508815609603e-20,1.326475670069357e-18,1.41935,0.33735,,0.33735,1.4243500000000002,,0.33965,1.4243500000000002,1.4025500000000002,,0.34155,0.34145000000000003,1.2932500000000002,,0.34145000000000003,0.34155,1.19325,,0.34035,0.34035
-28,29.0,Cu,pbe0,NAO/really_tight,-7.05542507618592e-19,-7.05542507618592e-19,-7.05542507618592e-19,-7.05542507618592e-19,-2.4042061138229174e-19,1.2220647692976983e-18,-2.3703562234087677e-19,1.2133395701681858e-18,1.38075,0.31895,,1.38075,1.29255,,0.31885,1.29255,1.22805,,0.31855,1.22805,1.1820500000000005,,0.31805,1.1820500000000005,1.14935,,0.31755,0.31755
-29,30.0,Zn,pbe0,NAO/really_tight,-1.0797004160506368e-18,-1.0797004160506368e-18,-2.0892383135232e-21,-2.0892383135232e-21,3.298512793104963e-19,1.6345800629676196e-18,3.3646990778096645e-19,1.6312304916415875e-18,1.1725500000000002,0.29935,1.8996500000000005,1.8996500000000005,1.1427500000000002,1.78405,0.29935,1.78405,1.11515,,0.29935,1.11515,1.0855500000000002,,0.29905,1.0855500000000002,1.06255,,0.29875,1.06255
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-38,39.0,Y,pbe0,NAO/really_tight,-7.250137600911743e-19,-2.3385530174858884e-19,-2.3385530174858884e-19,-2.3385530174858884e-19,2.727329649997833e-19,8.239032814499209e-19,2.8198789179066234e-19,8.063001909474625e-19,1.9802500000000005,1.1056500000000002,,1.1056500000000002,1.89085,,1.01995,1.01995,1.7966500000000003,,0.96485,0.96485,1.7082500000000005,,0.92655,0.92655,1.6342500000000002,,0.89975,1.6342500000000002
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-43,44.0,Ru,pbe0,NAO/really_tight,-6.095400845002561e-19,-6.095400845002561e-19,-3.7083018759064325e-19,-6.095400845002561e-19,1.4360469293922567e-21,1.3388731365239205e-18,5.867331003031679e-20,1.3295758818306047e-18,1.6506500000000002,0.64875,,0.64895,1.6863500000000002,,0.65485,0.65485,1.55875,,0.64905,0.64905,1.4653500000000002,,0.64375,0.64375,1.39935,,0.63885,0.63885
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-54,55.0,Cs,pbe0,NAO/really_tight,-3.122017385057088e-19,-3.122017385057088e-19,-3.122017385057088e-19,-3.122017385057088e-19,-7.19905540277184e-20,5.65612150653272e-19,-7.296953201771521e-20,5.61586938239712e-19,3.03605,,,3.03605,2.79765,,,2.79765,2.59565,,,2.59565,2.46465,,,2.46465,0.81755,0.94155,0.38145,0.94145
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-56,57.0,La,pbe0,NAO/really_tight,-6.256611856587456e-19,-3.2251494941379844e-19,-3.2251494941379844e-19,-3.2251494941379844e-19,1.6786799135478466e-19,8.601080110147844e-19,1.745218949505024e-19,8.488684215854976e-19,2.21505,1.31295,,1.31295,2.12785,,1.24605,1.24605,2.03625,,1.19605,1.19605,1.9481500000000005,,1.15755,1.15755,1.8712500000000003,,1.1278500000000002,1.8712500000000003
-57,58.0,Ce,pbe0,NAO/really_tight,-2.0337068718462719e-19,-2.0337068718462719e-19,-1.437985560700416e-19,-2.0337068718462719e-19,1.7550992523014108e-19,9.180544936266137e-19,-3.68484601017792e-20,1.0631210923785984e-18,2.05635,0.37405,,0.37425,0.72085,,1.23785,2.26135,2.09205,,1.31015,1.2855500000000002,1.98495,,1.1749500000000002,0.58625,1.98535,,1.17955,1.98535
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-77,78.0,Pt,pbe0,NAO/really_tight,-9.169128626708736e-19,-9.169128626708736e-19,-5.848777797762817e-19,-5.848777797762817e-19,-1.438623547270568e-19,1.6715981006520978e-18,-1.397610709856256e-19,1.6638604207008003e-18,1.4269500000000002,0.67625,,1.4269500000000002,1.38105,,0.67445,1.38105,1.3395500000000002,,0.67255,0.67255,1.2770500000000002,,0.66815,0.66805,1.2294500000000002,,0.66415,0.66415
-78,79.0,Au,pbe0,NAO/really_tight,-8.732407323411072e-19,-8.732407323411072e-19,-8.732407323411072e-19,-8.732407323411072e-19,-3.941350161614303e-19,1.3792121306401174e-18,-3.93646784847456e-19,1.3733569601705858e-18,1.3197500000000002,0.64495,,1.3197500000000002,1.2817500000000002,,0.64385,1.2817500000000002,1.2487500000000002,,0.64265,1.2487500000000002,1.2203500000000005,,0.6415500000000001,1.2203500000000005,1.19535,,0.64025,0.64025
-79,80.0,Hg,pbe0,NAO/really_tight,-1.2123766620190847e-18,-1.2123766620190847e-18,-1.55923828736256e-20,-1.55923828736256e-20,3.35682437961523e-19,1.7607215463931083e-18,3.4972311278822397e-19,1.7598724568788612e-18,1.2312500000000002,0.61785,1.96695,1.96695,1.1930500000000002,1.87695,0.61505,1.87695,1.1742500000000002,,0.61485,1.1742500000000002,1.1519500000000005,,0.61375,1.1519500000000005,1.13355,,0.61245,1.13355
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-81,82.0,Pb,pbe0,NAO/really_tight,-2.1084788525623874e-18,-5.122911679709375e-19,-5.122911679709375e-19,-5.122911679709375e-19,-6.505835235131177e-20,9.95543685792274e-19,-6.11102206705536e-20,9.886038577451905e-19,1.05435,0.56725,1.5428500000000005,1.5428500000000005,1.04875,1.4792500000000002,0.56715,1.4790500000000002,1.04265,1.4239500000000005,0.56705,1.4239500000000005,1.03645,1.3778500000000002,0.5669500000000001,1.3778500000000002,1.03025,1.3400500000000002,0.56665,1.3400500000000002
-82,83.0,Bi,pbe0,NAO/really_tight,-7.39092086058144e-19,-7.39092086058144e-19,-7.39092086058144e-19,-7.39092086058144e-19,-2.580069447063057e-19,1.2581497105534074e-18,-2.5458586504511997e-19,1.252198761929069e-18,1.00015,0.54665,1.3920500000000002,1.3921500000000002,0.99645,1.34675,0.54665,1.34665,0.99235,1.3096500000000002,0.54665,1.3095500000000002,0.98815,1.2796500000000002,0.54665,1.2797500000000002,0.98375,1.25575,0.54645,1.25575
-83,84.0,Po,pbe0,NAO/really_tight,-9.656222362964351e-19,-9.656222362964351e-19,8.931125289688897e-19,-9.656222362964351e-19,-4.438002002592132e-19,1.5220154786915506e-18,-4.4157429628206725e-19,1.517556060395827e-18,0.95625,0.52795,1.2737500000000002,1.27385,0.95285,1.24615,0.52795,1.24615,0.94905,1.22195,0.52795,1.22205,0.94485,1.2011500000000002,0.52785,1.2011500000000002,0.94035,1.18335,0.52775,1.18335
-84,85.0,At,pbe0,NAO/really_tight,-1.1932803188757694e-18,-1.1932819210523904e-18,9.074151596627712e-19,-1.1932819210523904e-18,-6.34813875986898e-19,1.78356510828531e-18,-6.347407205688191e-19,1.7803498762693055e-18,0.91605,0.51085,1.1901500000000005,1.19005,0.91325,1.16915,0.51075,1.16915,0.91005,1.15105,0.51075,1.15105,0.90655,1.13555,0.51065,1.1356500000000005,0.90285,1.1224500000000002,0.5105500000000001,1.1224500000000002
-85,86.0,Rn,pbe0,NAO/really_tight,-1.4259740425742783e-18,-1.4259740425742783e-18,4.1176259589884156e-19,4.1176259589884156e-19,3.4146389230129178e-19,2.049440230243458e-18,3.4444554299930876e-19,2.048104030960781e-18,2.69915,,,2.69915,2.65275,,,2.65275,0.87365,1.0917500000000002,0.49495,1.0917500000000002,0.87185,1.08055,0.49495,1.08055,0.86985,1.07085,0.49485,1.07085
-86,87.0,Fr,pbe0,NAO/really_tight,-3.281786437683264e-19,-3.281786437683264e-19,-3.281786437683264e-19,-3.281786437683264e-19,-8.361152562142706e-20,5.925107574285624e-19,-8.433216861242881e-20,5.876912019224063e-19,2.92475,,,2.92475,2.67245,,,2.67245,2.48525,,,2.48525,2.37575,,,2.37575,0.83665,1.0248500000000005,0.48025,1.0248500000000005
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-88,89.0,Ac,pbe0,NAO/really_tight,-7.106198053299071e-19,-2.461952660819904e-19,-2.461952660819904e-19,-2.461952660819904e-19,1.5911666233241628e-19,6.990293712545562e-19,1.6544556439367038e-19,6.871751548377407e-19,2.18245,1.6140500000000002,,1.6140500000000002,2.08375,,1.51205,1.51205,2.00065,,1.4359500000000005,1.4359500000000005,1.9337500000000003,,1.37875,1.37875,1.8817500000000005,,1.3353500000000005,1.8817500000000005
-89,90.0,Th,pbe0,NAO/really_tight,-7.681539677828351e-19,-3.7164569549063037e-19,-3.7164569549063037e-19,-3.7164569549063037e-19,1.0532734736208952e-19,8.726715430204748e-19,1.09981414134816e-19,8.733769173538754e-19,2.01145,1.3938500000000005,,1.3937500000000005,1.94295,,1.3443500000000002,1.3442500000000002,1.87675,,1.30255,1.30255,1.8168500000000003,,1.2675500000000002,1.2675500000000002,1.77815,,1.24995,1.24995
-90,91.0,Pa,pbe0,NAO/really_tight,-7.497161192306687e-19,-2.9369820071208963e-19,-2.9369820071208963e-19,-2.9369820071208963e-19,1.450368142758725e-19,7.701481650166296e-19,1.51541875678368e-19,7.484776367027904e-19,1.9538500000000003,1.34915,,1.34915,1.90825,,1.32055,1.32035,1.86445,,1.2956500000000002,1.2954500000000002,1.82415,,1.2735500000000002,0.59045,1.77195,,1.2388500000000002,0.59055
-91,92.0,U,pbe0,NAO/really_tight,-7.071975560678784e-19,-1.8133434994214397e-19,-1.8133434994214397e-19,-1.8133434994214397e-19,2.610978157959376e-19,7.553609399590111e-19,2.604674554200768e-19,6.521083151382911e-19,1.94095,1.3885500000000002,,1.3884500000000002,1.9079500000000005,,1.3542500000000002,0.56505,1.8755500000000005,,1.3255500000000002,0.56835,1.8393500000000005,,1.2954500000000002,0.57115,1.7446500000000005,,1.2126500000000002,0.56275
-92,93.0,Np,pbe0,NAO/really_tight,-6.653823484416192e-19,-9.76318367416896e-20,-9.76318367416896e-20,-9.76318367416896e-20,4.0729981304552075e-19,8.771009846591953e-19,1.797738299134848e-19,8.3010693335592945e-19,1.9360500000000005,1.4421500000000005,,0.54465,1.90405,,1.4145500000000002,0.42125,1.87595,,1.36055,0.54945,1.80725,,1.2711500000000002,0.54645,1.7331500000000002,,1.2003500000000005,0.54185
-93,94.0,Pu,pbe0,NAO/really_tight,-6.667281768030911e-19,-1.9159789337498878e-19,-1.9159789337498878e-19,-1.9159789337498878e-19,3.836057837454973e-19,9.934611766091247e-19,3.8666770348725113e-19,1.1859263281862978e-18,2.05535,,,0.52205,1.96495,,,0.52275,1.8676500000000005,,,0.52415,1.7613500000000002,,,0.52645,1.74985,,,0.5266500000000001
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-95,96.0,Cm,pbe0,NAO/really_tight,-3.5045050097406717e-19,-3.5045210315068797e-19,6.971711347749121e-20,-3.5045210315068797e-19,-8.417753773854421e-19,-3.2408445763685545e-19,5.087199162831743e-19,1.0337179470336767e-18,1.88435,1.54865,,1.54865,1.85005,,1.46355,1.46355,1.8050500000000005,,1.3839500000000002,0.49315,1.7795500000000002,,1.32655,1.7795500000000002,1.7424500000000005,,1.2514500000000002,1.7424500000000005
-96,97.0,Bk,pbe0,NAO/really_tight,-6.365383627373567e-19,-6.365383627373567e-19,3.40110053063424e-20,-6.365383627373567e-19,-7.893294395000103e-19,9.908024446214673e-19,3.1559194423532163e-19,9.99125351613984e-19,2.03625,,,0.46245,1.95275,,,0.47815,1.7878500000000002,,,0.47465,1.7604500000000003,,,0.47595,1.7485500000000005,,,0.47805
-97,98.0,Cf,pbe0,NAO/really_tight,-6.403050799728577e-19,-6.500158724715265e-19,9.41422960615872e-20,-6.500158724715265e-19,1.5634068307175373e-19,2.820112835000723e-20,1.8700925953301761e-19,9.407067876663744e-19,2.14715,,,0.46595,1.94975,,,0.46365,1.7866500000000003,,,0.46155,1.7632500000000002,,,0.46305,1.6628500000000002,,,1.6628500000000002
-98,99.0,Es,pbe0,NAO/really_tight,-5.9408709099264e-19,-5.949186206588352e-19,1.6450188236401922e-19,-5.949186206588352e-19,9.876156351084416e-20,8.654439640911149e-19,6.4936218441024e-20,8.838487437474239e-19,2.13755,,,0.45265,1.92415,,,0.45025,1.8007500000000003,,,0.44955,1.77415,,,0.45075,1.74575,,,0.45215
-99,100.0,Fm,pbe0,NAO/really_tight,-7.11294321687264e-19,-7.11294321687264e-19,-3.7159122148552326e-19,-3.7159122148552326e-19,5.855912290739663e-19,1.3502204082890349e-18,-4.09628496639936e-20,8.350144003454401e-19,2.08495,,,0.44015,1.89675,,,0.43815,1.71765,,,1.71765,1.78855,,,0.43925,1.7326500000000002,,,0.43995
-100,101.0,Md,pbe0,NAO/really_tight,-4.938789542447039e-19,-5.02947273918432e-19,2.8611670094246403e-19,-5.02947273918432e-19,-1.1958806539649529e-20,7.816289139969715e-19,-1.5676817581541758e-19,7.782316587276671e-19,2.15455,,,0.42845,1.87265,,,0.42685,1.81465,,,1.81465,1.77625,,,1.77625,1.6886500000000002,,,0.42825
-101,102.0,No,pbe0,NAO/really_tight,-7.261288750192512e-19,-7.261288750192512e-19,1.0845934634505598e-19,1.0845934634505598e-19,4.478761375743296e-19,1.1239861799895597e-18,4.502981479823233e-19,1.1238051340680192e-18,1.8210500000000005,,,2.18335,1.73785,,,2.18325,1.6687500000000002,,,1.6687500000000002,1.6154500000000005,,,1.6154500000000005,1.57485,,,1.57485
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe_really_tight.csv
deleted file mode 100644
index 8dd14a15..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbe_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
-0,1.0,H,pbe,NAO/really_tight,-1.0396427961773954e-18,-1.0396427961773954e-18,-1.0396427961773954e-18,-1.0396427961773954e-18,-2.66453521845112e-19,2.0030182572126365e-18,-2.321057248786752e-19,2.0317826577246914e-18,0.62725,,,0.62725,0.59265,,,0.59265,0.54335,,,0.54335,0.49945,,,0.49945,0.52885,,,0.52885
-1,2.0,He,pbe,NAO/really_tight,-2.5256744293823613e-18,-2.5256744293823613e-18,2.8070935484726404e-19,2.8070935484726404e-19,3.4057724946756075e-19,4.321205231906679e-18,3.29022990847488e-19,4.285796825814067e-18,2.86345,,,2.86345,2.77415,,,2.77415,0.29645,,,0.29645,0.27905,,,0.27905,0.26475,,,0.26475
-2,3.0,Li,pbe,NAO/really_tight,-4.499424647725057e-19,-4.499424647725057e-19,-4.499424647725057e-19,-4.499424647725057e-19,-6.751449646248315e-20,8.477758032519384e-19,-6.55226150842368e-20,8.567591414429376e-19,2.05485,,,2.05485,1.83455,,,1.83455,1.65745,,,1.65745,1.55425,,,1.55425,0.19085,,,0.19085
-3,4.0,Be,pbe,NAO/really_tight,-8.933784902879425e-19,-8.933784902879425e-19,-3.100564240104576e-19,-3.100564240104576e-19,1.5394351576214342e-19,1.5272677906003916e-18,1.688229527103168e-19,1.5211241077303486e-18,1.1699500000000005,,1.61075,1.61075,1.12545,1.3824500000000002,,1.3824500000000002,1.08115,,,1.08115,1.0411500000000002,,,1.0411500000000002,1.01245,,,1.01245
-4,5.0,B,pbe,NAO/really_tight,-1.5071915798358718e-18,-5.712688915592065e-19,-5.712688915592065e-19,-5.712688915592065e-19,1.5693954430625977e-20,1.3270911224419632e-18,3.39116703558528e-20,1.3015329844367423e-18,0.8179500000000001,,0.91995,0.91995,0.8127500000000001,0.87695,,0.87695,0.8027500000000001,0.83475,,0.83475,0.78835,0.7887500000000001,,0.7887500000000001,0.77125,0.73945,,0.77125
-5,6.0,C,pbe,NAO/really_tight,-2.2009564871149637e-18,-8.445569642989248e-19,-8.445569642989248e-19,-8.445569642989248e-19,-1.2418694571568608e-19,1.74584569232012e-18,-1.049954404908864e-19,1.7208274126299648e-18,0.65005,,0.66355,0.6636500000000001,0.64715,0.6536500000000001,,0.6536500000000001,0.64185,0.63665,,0.63665,0.63435,0.61355,,0.61355,0.6253500000000001,0.5861500000000001,,0.5861500000000001
-6,7.0,N,pbe,NAO/really_tight,-1.1352655034366016e-18,-1.1352655034366016e-18,-1.1352655034366016e-18,-1.1352655034366016e-18,-2.871752547099892e-19,2.181596177843215e-18,-2.649743782543872e-19,2.1573756808525827e-18,0.54445,,0.52935,0.52935,0.54125,0.52545,,0.52535,0.53605,0.51535,,0.51535,0.52915,0.5003500000000001,,0.5003500000000001,0.52135,0.48255,,0.48255
-7,8.0,O,pbe,NAO/really_tight,-1.446683777574739e-18,-1.446683777574739e-18,5.006385374078593e-19,-1.446683777574739e-18,-4.751234813872414e-19,2.636291029001955e-18,-4.494730270226111e-19,2.612262462676877e-18,0.46605,,0.44465,0.44465,0.46415,0.44105,,0.44115,0.46085,0.43325,,0.43335,0.45645,0.42235,,0.42225,0.45145,0.41005,,0.41015
-8,9.0,F,pbe,NAO/really_tight,-1.7801832499007423e-18,-1.7801832499007423e-18,2.8783904080982396e-19,-1.7801832499007423e-18,-6.874417631156946e-19,3.1039619062092777e-18,-6.533532063726529e-19,3.084455956359053e-18,0.40785,,0.38565,0.38565,0.40655,0.38085,,0.38095,0.40435,0.37405,,0.37405,0.40165,0.36625,,0.36635,0.39885,0.35885,,0.35885
-9,10.0,Ne,pbe,NAO/really_tight,-2.1362974452293373e-18,-2.1362974452293373e-18,4.407684014418047e-19,4.407684014418047e-19,3.0936361063590324e-19,3.6025919436299384e-18,3.050528264236992e-19,3.580057250471117e-18,2.42315,,,2.42315,2.33765,,,2.33765,0.36035,0.32915,,0.32915,0.35835,0.32495,,0.32495,0.35615,0.32125000000000004,,0.32125000000000004
-10,11.0,Na,pbe,NAO/really_tight,-4.281544649062464e-19,-4.281544649062464e-19,-4.281544649062464e-19,-4.281544649062464e-19,-6.635020483787641e-20,8.235102059988381e-19,-6.433219785498241e-20,8.2073420012424965e-19,2.11695,,,2.11695,1.91885,,,1.91885,1.76215,,,1.76215,1.6526500000000002,,,1.6526500000000002,0.32115,0.28655,,0.28655
-11,12.0,Mg,pbe,NAO/really_tight,-7.517028182404609e-19,-7.517028182404609e-19,-1.706382188216832e-19,-1.706382188216832e-19,1.3535222587387932e-19,1.274716454872559e-18,1.4353740128085118e-19,1.2705164472346754e-18,1.4429500000000002,,2.24505,2.24505,1.3980500000000002,2.02055,,2.02055,1.3523500000000002,,,1.3523500000000002,1.3031500000000005,,,1.3031500000000005,1.2676500000000002,,,1.2676500000000002
-12,13.0,Al,pbe,NAO/really_tight,-1.220848971989875e-18,-4.09748659886496e-19,-4.09748659886496e-19,-4.09748659886496e-19,5.3794089734957414e-20,9.207408285552895e-19,5.94103112758848e-20,9.099770400794305e-19,1.15355,,1.5959500000000002,1.5959500000000002,1.1304500000000002,1.49585,,1.49585,1.1059500000000002,1.3996500000000005,,1.3996500000000005,1.08105,1.31685,,1.31685,1.05655,1.2506500000000005,,1.05655
-13,14.0,Si,pbe,NAO/really_tight,-1.7212792264370306e-18,-6.426602796054335e-19,-6.426602796054335e-19,-6.426602796054335e-19,-1.0747559756290172e-19,1.2396858765957017e-18,-1.0104287076737279e-19,1.2291466447089983e-18,0.96955,,1.26785,1.26785,0.95895,1.19775,,1.19775,0.94695,1.1419500000000002,,1.1419500000000002,0.93405,1.09895,,1.09895,0.92075,1.06635,,1.06635
-14,15.0,P,pbe,NAO/really_tight,-8.77545780921197e-19,-8.77545780921197e-19,-8.77545780921197e-19,-8.77545780921197e-19,-2.5083934100275824e-19,1.5610260114168904e-18,-2.4579151757354884e-19,1.5519836316235774e-18,0.84845,,1.0490500000000005,1.04895,0.84145,1.00665,,1.00655,0.83375,0.97165,,0.97155,0.82545,0.94265,,0.94265,0.8169500000000001,0.91925,,0.91925
-15,16.0,S,pbe,NAO/really_tight,-1.1211086708152127e-18,-1.1211086708152127e-18,7.464685072203071e-19,-1.1211086708152127e-18,-4.166332000086712e-19,1.8868520052567047e-18,-4.11943641856992e-19,1.878284524392326e-18,0.7573500000000001,,0.8994500000000001,0.8994500000000001,0.75265,0.87255,,0.87255,0.7472500000000001,0.84945,,0.84945,0.74145,0.8298500000000001,,0.8298500000000001,0.73545,0.81355,,0.81355
-16,17.0,Cl,pbe,NAO/really_tight,-1.3763802674540354e-18,-1.3763802674540354e-18,7.955079292297536e-19,-1.3763802674540354e-18,-5.917460369777336e-19,2.2229895479062988e-18,-5.887278101960639e-19,2.215307183107469e-18,0.6859500000000001,,0.79115,0.79115,0.68245,0.77275,,0.77275,0.67855,0.75675,,0.75675,0.67425,0.74285,,0.74285,0.6696500000000001,0.73095,,0.73095
-17,18.0,Ar,pbe,NAO/really_tight,-1.6451710304191681e-18,-1.6451710304191681e-18,6.945259411739712e-19,6.945259411739712e-19,3.3444121892670637e-19,2.5842862062173835e-18,3.3532595367371523e-19,2.5742011548731523e-18,2.47855,,,2.47855,2.43545,,,2.43545,0.62225,0.68345,,0.68345,0.62005,0.67745,,0.67745,0.61775,0.67255,,0.6726500000000001
-18,19.0,K,pbe,NAO/really_tight,-3.625693649337985e-19,-3.625693649337985e-19,-3.625693649337985e-19,-3.625693649337985e-19,-5.077562871497202e-20,6.909824039370924e-19,-5.02138174724928e-20,6.889792057127615e-19,2.58925,,,2.58925,2.35945,,,2.35945,2.20455,,,2.20455,2.11275,,,2.11275,0.57015,0.61165,,0.61165
-19,20.0,Ca,pbe,NAO/really_tight,-5.952855191049984e-19,-5.952855191049984e-19,-2.996326629155328e-19,-2.996326629155328e-19,1.8749381542177979e-19,1.0059326379843283e-18,2.216114680124352e-19,1.0042779516264768e-18,2.00285,0.6737500000000001,,2.02385,1.93255,,0.68825,2.02455,1.8012500000000002,,,1.8012500000000002,1.7248500000000002,,,1.7248500000000002,1.6627500000000002,,,1.6627500000000002
-20,21.0,Sc,pbe,NAO/really_tight,-6.4307684552684155e-19,-4.861628716389313e-19,-4.861628716389313e-19,-4.861628716389313e-19,1.7471828976030473e-19,1.0904462547011204e-18,1.9584205924348803e-19,1.122766923617741e-18,1.86615,0.63055,,0.63055,1.7693500000000002,,0.6022500000000001,0.6022500000000001,1.6540500000000002,,0.58125,0.58125,1.5759500000000002,,0.5730500000000001,0.5730500000000001,1.5437500000000002,,0.57335,1.5437500000000002
-21,22.0,Ti,pbe,NAO/really_tight,-6.955048710892799e-19,-6.591210422075328e-19,-6.591210422075328e-19,-6.591210422075328e-19,7.168437167594881e-20,1.1388784101124351e-18,8.947515556519679e-20,1.1414899596084095e-18,1.76415,0.5517500000000001,,0.5518500000000001,1.65925,,0.53385,0.53385,1.54825,,0.51935,0.51935,1.50425,,0.51895,0.51895,1.4707500000000002,,0.51975,0.51975
-22,23.0,V,pbe,NAO/really_tight,-7.041966792571199e-19,-7.041966792571199e-19,-6.943817452780992e-19,-7.041966792571199e-19,-1.1151482533479575e-20,1.1556160769018328e-18,-2.8887244473024004e-21,1.1559319796683007e-18,1.68175,0.49395,,0.49395,1.5718500000000002,,0.48235,0.48235,1.48185,,0.47545,0.47535,1.44185,,0.47655,0.47645,1.40705,,0.47755,0.47755
-23,24.0,Cr,pbe,NAO/really_tight,-7.0387143740309765e-19,-7.0387143740309765e-19,-6.985297805493505e-19,-7.0387143740309765e-19,-7.452803170289235e-20,1.1715481164112716e-18,-9.491614736943359e-20,1.1712744229890815e-18,1.6077500000000002,0.44885,,0.44885,1.4969500000000002,,0.44135,0.44135,1.42775,,0.43925,0.43915,1.3864500000000002,,0.44015,0.44005,1.3500500000000002,,0.44095,0.44095
-24,25.0,Mn,pbe,NAO/really_tight,-6.9409014913311355e-19,-6.961104938519424e-19,3.0450648419600637e-19,-6.961104938519424e-19,-8.482728604919993e-20,1.18674756386748e-18,-1.4703655502067842e-19,1.1880556209153408e-18,1.47375,0.41375,,0.41365,1.40525,,0.40825,0.40825,1.3700500000000002,,0.40825,0.40825,1.34075,,0.40895,0.40895,1.3071500000000005,,0.40895,0.40885
-25,26.0,Fe,pbe,NAO/really_tight,-6.995327431139712e-19,-7.0061741668625285e-19,-6.50708012771712e-20,-7.0061741668625285e-19,-1.533169864377523e-19,1.200694439253976e-18,-2.16325887340416e-19,1.1916220660732418e-18,1.4771500000000002,0.38035,,0.38035,1.3825500000000002,,0.37995,0.37995,1.33645,,0.38215,0.38215,1.2953500000000002,,0.38495,0.38495,1.2449500000000002,,0.38615,0.38615
-26,27.0,Co,pbe,NAO/really_tight,-6.997474347811584e-19,-7.03700004504672e-19,4.4973097745856005e-20,-7.03700004504672e-19,-1.6547754704272073e-19,1.2313983293132656e-18,-2.0636515528890237e-19,1.2077383607018686e-18,1.4266500000000002,0.35715,,0.35715,1.3418500000000002,,0.35715,0.35705000000000003,1.2955500000000002,,0.35895,0.35895,1.25385,,0.36105,0.36105,1.1964500000000002,,0.36115,0.36115
-27,28.0,Ni,pbe,NAO/really_tight,-7.060039344853823e-19,-7.060039344853823e-19,-6.986483416192896e-19,-7.060039344853823e-19,-1.6493770644872993e-19,1.2666591477406402e-18,-1.9481506402955517e-19,1.2250514812662336e-18,1.3838500000000002,0.33575,,0.33575,1.30455,,0.33615,1.30455,1.2574500000000002,,0.33765,0.33765,1.2152500000000002,,0.33935,0.33935,1.1526500000000002,,0.33935,0.33935
-28,29.0,Cu,pbe,NAO/really_tight,-7.310475572451072e-19,-7.310475572451072e-19,-7.310475572451072e-19,-7.310475572451072e-19,-1.9391325007675088e-19,1.337415879982041e-18,-2.183750712384192e-19,1.3268906338141442e-18,1.3553500000000005,0.31945,,0.31945,1.2552500000000002,,0.31865,1.2552500000000002,1.2031500000000002,,0.31895,1.2031500000000002,1.1601500000000002,,0.31855,1.1601500000000002,1.1306500000000002,,0.31795,0.31795
-29,30.0,Zn,pbe,NAO/really_tight,-9.534440918017343e-19,-9.534440918017343e-19,-1.1389873597267198e-19,-1.1389873597267198e-19,2.5679385348406895e-19,1.589793641225084e-18,2.6429665754378875e-19,1.5845366562049922e-18,1.1605500000000002,0.29975,1.83745,1.83745,1.13305,1.71345,0.29975,1.71345,1.10725,,0.29975,1.10725,1.0760500000000002,,0.29945,1.0760500000000002,1.05255,,0.29915,1.05255
-30,31.0,Ga,pbe,NAO/really_tight,-1.4105771252483909e-18,-3.87430339558752e-19,-3.87430339558752e-19,-3.87430339558752e-19,7.543650269781214e-20,9.090701952939741e-19,8.21772410574528e-20,8.969897963912253e-19,1.0332500000000002,0.28235,1.5861500000000002,1.5861500000000002,1.0191500000000002,1.45405,0.28235,1.45405,1.00375,1.3474500000000005,0.28235,1.3474500000000005,0.98775,1.2697500000000002,0.28225,1.2697500000000002,0.97195,1.21385,0.28225,0.97195
-31,32.0,Ge,pbe,NAO/really_tight,-1.8655295963141373e-18,-6.105382405350145e-19,-6.105382405350145e-19,-6.105382405350145e-19,-8.85357721771232e-20,1.1915801194840648e-18,-8.248005243878401e-20,1.181332887814464e-18,0.93695,0.26655,1.3056500000000002,1.3057500000000002,0.93005,1.23215,0.26665,1.23205,0.92235,1.17385,0.26655,1.17385,0.91435,1.12925,0.26655,1.12925,0.90625,1.0957500000000002,0.26655,1.0957500000000002
-32,33.0,As,pbe,NAO/really_tight,-8.258996175497089e-19,-8.258996175497089e-19,-8.258996175497089e-19,-8.258996175497089e-19,-2.4550525187300703e-19,1.4653056841763607e-18,-2.399772186166656e-19,1.4564394310187902e-18,0.8671500000000001,0.25245,1.12905,1.12895,0.86195,1.0860500000000002,0.25245,1.0861500000000002,0.85585,1.0512500000000002,0.25245,1.0512500000000002,0.84895,1.0235500000000002,0.25245,1.0235500000000002,0.84165,1.0016500000000002,0.25245,1.0016500000000002
-33,34.0,Se,pbe,NAO/really_tight,-1.0402596341764031e-18,-1.0402596341764031e-18,8.440618917230976e-19,-1.0402596341764031e-18,-4.021644380164489e-19,1.7367708452184047e-18,-3.975576979788288e-19,1.7289969112194243e-18,0.8078500000000001,0.23965,1.00845,1.00855,0.80415,0.98095,0.23965,0.98105,0.7997500000000001,0.95795,0.23965,0.95805,0.7946500000000001,0.93895,0.23965,0.93895,0.78925,0.92335,0.23965,0.92335
-34,35.0,Br,pbe,NAO/really_tight,-1.2578159931615935e-18,-1.2578159931615935e-18,9.223778871244223e-19,-1.2578159931615935e-18,-5.614522929203521e-19,2.0097497603545614e-18,-5.589225185193215e-19,2.003292753053625e-18,0.75775,0.22815,0.91905,0.91905,0.75485,0.89995,0.22815,0.89995,0.7514500000000001,0.8834500000000001,0.22815,0.8834500000000001,0.74755,0.8694500000000001,0.22815,0.8694500000000001,0.7432500000000001,0.85765,0.22815,0.85775
-35,36.0,Kr,pbe,NAO/really_tight,-1.480861409249645e-18,-1.480861409249645e-18,6.770365811813184e-19,6.770365811813184e-19,3.2322966438088657e-19,2.2903002561835936e-18,3.255911285257344e-19,2.2845244174792703e-18,2.55475,,,2.55475,2.50685,,,2.50685,0.70925,0.8218500000000001,0.21765,0.82175,0.7070500000000001,0.81355,0.21765,0.81365,0.70475,0.80665,0.21765,0.80665
-36,37.0,Rb,pbe,NAO/really_tight,-3.4650113560379517e-19,-3.4650113560379517e-19,-3.4650113560379517e-19,-3.4650113560379517e-19,-5.023886750066147e-20,6.644945631535557e-19,-4.9550516351481596e-20,6.609282974357952e-19,2.74275,,,2.74275,2.48065,,,2.48065,2.31375,,,2.31375,2.22085,,,2.22085,0.66745,0.75585,0.20815,0.75585
-37,38.0,Sr,pbe,NAO/really_tight,-5.617343384888256e-19,-5.617343384888256e-19,-1.74428968706496e-19,-1.74428968706496e-19,1.5372727663515082e-19,9.398822707294039e-19,1.5757086630243838e-19,9.38170542075648e-19,2.15985,1.83885,,2.26615,2.05255,,1.1905500000000002,2.26595,1.95895,,,1.95895,1.87715,,,1.87715,1.8132500000000005,,,1.8132500000000005
-38,39.0,Y,pbe,NAO/really_tight,-6.209828299260095e-19,-3.621431859526657e-19,-3.621431859526657e-19,-3.621431859526657e-19,1.7072168581550491e-19,9.8845656003508e-19,1.8131832817593602e-19,9.716448182140226e-19,1.97905,1.0619500000000002,,1.0619500000000002,1.88695,,0.99175,0.99175,1.79055,,0.94505,0.94505,1.7012500000000002,,0.91245,0.91245,1.6379500000000002,,0.89365,1.6379500000000002
-39,40.0,Zr,pbe,NAO/really_tight,-6.858966178943425e-19,-5.489089146393215e-19,-5.489089146393215e-19,-5.489089146393215e-19,3.881992721901457e-20,1.1319239734305823e-18,4.84514231896128e-20,1.186525542242477e-18,1.85565,0.8973500000000001,,0.8974500000000001,1.7627500000000005,,0.86805,0.86805,1.6729500000000002,,0.8451500000000001,0.8451500000000001,1.6021500000000002,,0.82915,0.82915,1.5819500000000002,,0.8289500000000001,0.8289500000000001
-40,41.0,Nb,pbe,NAO/really_tight,-7.244658156868606e-19,-7.244658156868606e-19,-7.1112609314208015e-19,-7.244658156868606e-19,-1.0049298773421047e-19,1.1396992708873306e-18,-9.096197546929919e-20,1.1406664408253183e-18,1.7616500000000002,0.80665,,0.80665,1.66145,,0.78805,0.78805,1.5814500000000002,,0.77335,0.7734500000000001,1.55455,,0.7735500000000001,0.7735500000000001,1.5327500000000005,,0.77375,0.77375
-41,42.0,Mo,pbe,NAO/really_tight,-6.747534794966784e-19,-6.747534794966784e-19,-6.721082858957376e-19,-6.747534794966784e-19,-1.756551625407745e-19,1.116656574460775e-18,-2.1221790648468478e-19,1.0987518982485695e-18,1.68925,0.74065,,0.74075,1.5871500000000005,,0.72805,0.72805,1.5449500000000005,,0.7272500000000001,0.72735,1.5155500000000002,,0.7282500000000001,0.7281500000000001,1.47195,,0.7220500000000001,0.7220500000000001
-42,43.0,Tc,pbe,NAO/really_tight,-6.237786281293056e-19,-6.237786281293056e-19,-6.202089786181631e-19,-6.237786281293056e-19,-1.829508500199071e-19,1.1465791454729852e-18,-1.95217210361376e-19,1.0878667102868543e-18,1.6254500000000005,0.68725,,0.68715,1.5553500000000002,,0.6849500000000001,0.6849500000000001,1.51585,,0.68545,0.68545,1.47755,,0.68515,0.68505,1.4147500000000002,,0.67865,0.67865
-43,44.0,Ru,pbe,NAO/really_tight,-5.762869087355521e-19,-5.762869087355521e-19,-5.661835829647872e-19,-5.762869087355521e-19,-1.3960500296543703e-19,1.226434223774352e-18,-1.426385801965824e-19,1.2095344006937855e-18,1.5779500000000002,0.64585,,0.64575,1.52795,,0.6465500000000001,0.6465500000000001,1.48625,,0.64715,0.64725,1.4282500000000002,,0.64395,0.64395,1.37545,,0.63895,0.63895
-44,45.0,Rh,pbe,NAO/really_tight,-5.561924095574784e-19,-5.561924095574784e-19,-5.223095783808e-19,-5.561924095574784e-19,-8.162388129771013e-20,1.3390104750996832e-18,-8.829114704242558e-20,1.3301222240582976e-18,1.56885,0.61175,,0.61175,1.5129500000000002,,0.61265,0.61265,1.45955,,0.61285,0.61285,1.3817500000000005,,0.60845,0.60845,1.3281500000000002,,0.60445,0.60445
-45,46.0,Pd,pbe,NAO/really_tight,-6.5322503224298885e-19,-6.5322503224298885e-19,-5.38795975808832e-19,-5.38795975808832e-19,-6.549773328790401e-20,1.4520817989977619e-18,-5.91795978424896e-20,1.4385975921695614e-18,1.5611500000000005,0.58195,,1.5611500000000005,1.4883500000000005,,0.58165,1.4883500000000005,1.4200500000000005,,0.58065,0.58065,1.3419500000000002,,0.57725,0.57725,1.28465,,0.57415,0.57415
-46,47.0,Ag,pbe,NAO/really_tight,-6.9625468974781435e-19,-6.9625468974781435e-19,-6.9625468974781435e-19,-6.9625468974781435e-19,-1.8254634850197488e-19,1.2593592737593286e-18,-1.7919384197675523e-19,1.2509090097493248e-18,1.4589500000000002,0.54955,,1.4589500000000002,1.38335,,0.54925,1.38335,1.32505,,0.54865,1.32505,1.2811500000000002,,0.5478500000000001,1.2811500000000002,1.24785,,0.5468500000000001,0.5468500000000001
-47,48.0,Cd,pbe,NAO/really_tight,-9.002213866353792e-19,-9.002213866353792e-19,-1.3022331356200322e-19,-1.3022331356200322e-19,2.395287854029592e-19,1.485762531616287e-18,2.462176965546816e-19,1.4822569050863615e-18,1.2911500000000002,0.51935,1.93625,1.93625,1.2627500000000005,1.83395,0.51935,1.83395,1.23625,,0.51915,1.23625,1.2048500000000002,,0.5185500000000001,1.2048500000000002,1.1800500000000005,,0.51775,1.1800500000000005
-48,49.0,In,pbe,NAO/really_tight,-1.2887380019430336e-18,-3.7199657217058567e-19,-3.7199657217058567e-19,-3.7199657217058567e-19,6.389233627737635e-20,8.534426198080286e-19,6.94799913376128e-20,8.433024600048384e-19,1.16985,0.49305,1.7030500000000002,1.7030500000000002,1.1560500000000002,1.60305,0.49295,1.60305,1.1421500000000002,1.51635,0.49295,1.51635,1.1285500000000002,1.44535,0.49285,1.44535,1.1156500000000005,1.38735,0.49265,1.1156500000000005
-49,50.0,Sn,pbe,NAO/really_tight,-1.6709772892503937e-18,-5.728053789385535e-19,-5.728053789385535e-19,-5.728053789385535e-19,-9.546925078425483e-20,1.0969945668417098e-18,-9.030508305477119e-20,1.0888905011475456e-18,1.08525,0.46945,1.4887500000000002,1.4888500000000002,1.07635,1.41525,0.46945,1.41505,1.06655,1.3580500000000002,0.46945,1.3580500000000002,1.05615,1.3151500000000005,0.46935,1.3151500000000005,1.0456500000000002,1.2828500000000005,0.46925,1.2828500000000005
-50,51.0,Sb,pbe,NAO/really_tight,-7.624870690750656e-19,-7.624870690750656e-19,-7.624870690750656e-19,-7.624870690750656e-19,-2.333868893863453e-19,1.330858408183027e-18,-2.2992035596790395e-19,1.3246139408359871e-18,1.0170500000000002,0.44835,1.32675,1.32675,1.0107500000000005,1.28005,0.44835,1.2798500000000002,1.00375,1.2410500000000002,0.44835,1.2409500000000002,0.99635,1.2092500000000002,0.44825,1.2091500000000002,0.98875,1.18315,0.44825,1.18315
-51,52.0,Te,pbe,NAO/really_tight,-9.479822717014272e-19,-9.479822717014272e-19,7.77560346723552e-19,-9.479822717014272e-19,-3.8075370109168947e-19,1.5576463486425197e-18,-3.7772114923670395e-19,1.5521710862882112e-18,0.95915,0.42925,1.20135,1.20135,0.95475,1.17365,0.42925,1.17375,0.94975,1.14975,0.42925,1.14965,0.94425,1.12915,0.42925,1.12915,0.93835,1.1116500000000002,0.42915,1.1116500000000002
-52,53.0,I,pbe,NAO/really_tight,-1.132083580667693e-18,-1.132083580667693e-18,7.723580792358145e-19,-1.132083580667693e-18,-5.244106888257017e-19,1.7808206277988307e-18,-5.23375025833632e-19,1.7764325544314494e-18,0.90965,0.41195,1.1138500000000002,1.1138500000000002,0.90635,1.09295,0.41195,1.09295,0.90245,1.07515,0.41195,1.07505,0.89805,1.0598500000000002,0.41195,1.0599500000000002,0.8934500000000001,1.0470500000000005,0.41185,1.0471500000000002
-53,54.0,Xe,pbe,NAO/really_tight,-1.3176524834186114e-18,-1.3176524834186114e-18,2.224654281513216e-19,2.224654281513216e-19,3.2447245676525207e-19,2.0105871748107285e-18,3.280440609321792e-19,2.0069809636347073e-18,2.75645,,,2.75645,2.69075,,,2.69075,0.8603500000000001,1.01215,0.39615,1.01225,0.85845,1.00375,0.39605,1.00385,0.85645,0.99675,0.39605,0.99665
-54,55.0,Cs,pbe,NAO/really_tight,-3.187225973523648e-19,-3.187225973523648e-19,-3.187225973523648e-19,-3.187225973523648e-19,-4.375038062224313e-20,6.158111640190552e-19,-4.3670528153145596e-20,6.112624243676161e-19,2.99455,,,2.99455,2.72635,,,2.72635,2.53215,,,2.53215,2.41955,,,2.41955,0.81745,0.94175,0.38155,0.94175
-55,56.0,Ba,pbe,NAO/really_tight,-5.117864823353856e-19,-5.117864823353856e-19,-3.014078746113792e-19,-3.014078746113792e-19,1.7801153176385712e-19,8.559286051256174e-19,1.8516835859571838e-19,8.549550905679168e-19,2.63325,,,1.26635,2.37715,,,1.26635,2.19745,,,2.19745,2.12555,,,2.12555,2.07365,,,2.07365
-56,57.0,La,pbe,NAO/really_tight,-5.210230305542975e-19,-3.9413224436355844e-19,-3.9413224436355844e-19,-3.9413224436355844e-19,9.383676097702608e-20,9.038336220041379e-19,1.005542068980288e-19,9.127488056334143e-19,2.21365,1.2914500000000002,,1.2914500000000002,2.13405,,1.23805,1.23805,2.05225,,1.19725,1.19725,1.97385,,1.16515,0.39765,1.93445,,1.15305,1.93445
-57,58.0,Ce,pbe,NAO/really_tight,-5.55827113287936e-19,-3.8790618601512967e-19,-3.8790618601512967e-19,-3.8790618601512967e-19,1.0536780236443068e-19,9.197060973978918e-19,1.117806584799744e-19,9.961324856863295e-19,2.13325,1.3030500000000005,,1.3030500000000005,2.08415,,1.23825,1.23765,2.02885,,1.1881500000000005,0.38005,1.9603500000000005,,1.1443500000000002,0.38005,1.9219500000000005,,1.1306500000000002,0.38125
-58,59.0,Pr,pbe,NAO/really_tight,-5.120636588907839e-19,-3.07281454103232e-19,-3.07281454103232e-19,-3.07281454103232e-19,1.7783905744959368e-19,8.904004444984954e-19,1.8240300174821762e-19,9.40846177032384e-19,2.18835,,,0.36245,2.10785,,,0.36325,2.02135,,,0.36415,1.93105,,,0.36335,1.8835500000000005,,,0.36435
-59,60.0,Nd,pbe,NAO/really_tight,-5.0957868295192315e-19,-2.6898462633624965e-19,-2.6898462633624965e-19,-2.6898462633624965e-19,2.077671559596796e-19,9.03940711474987e-19,2.2965599682547203e-19,9.442956632969666e-19,2.10395,,,0.34885,2.05695,,,0.34955,2.00125,,,0.35015,1.9278500000000005,,,0.34925,1.88595,,,0.34995000000000004
-60,61.0,Pm,pbe,NAO/really_tight,-5.150709444080257e-19,-2.906877108416064e-19,-2.906877108416064e-19,-2.906877108416064e-19,2.524836971815229e-19,9.151120802334212e-19,2.548854720732096e-19,9.403479001033151e-19,2.15405,,,0.33615,2.07475,,,0.33665,1.97985,,,0.33685000000000004,1.88835,,,0.33615,1.83845,,,0.33675
-61,62.0,Sm,pbe,NAO/really_tight,-5.241568880245824e-19,-3.4493100251541124e-19,-3.4493100251541124e-19,-3.4493100251541124e-19,2.566025087460502e-19,9.270403012032039e-19,2.8664061269746563e-19,9.43592307760435e-19,2.13325,,,0.32435,2.05665,,,0.32485,1.95045,,,0.32455,1.86605,,,0.32425,1.8151500000000005,,,0.32475
-62,63.0,Eu,pbe,NAO/really_tight,-3.889860530575488e-19,-3.889860530575488e-19,-3.889860530575488e-19,-3.889860530575488e-19,2.92604042253614e-19,9.37112336464104e-19,2.9890527472968957e-19,9.477948170367938e-19,2.16385,,,0.31355,2.05465,,,0.31395,1.92325,,,0.31345,1.84685,,,0.31325000000000003,1.8012500000000002,,,0.31375000000000003
-63,64.0,Gd,pbe,NAO/really_tight,-2.618661556100352e-19,-2.618661556100352e-19,-1.3191841642680961e-19,-2.618661556100352e-19,3.970450495344558e-19,9.419100703814035e-19,4.0196047933278725e-19,9.736715716393343e-19,1.94895,1.41715,,0.30345,1.9197500000000003,,1.3153500000000002,0.30385,1.87505,,1.1829500000000002,0.30385,1.82455,,1.09505,0.30335,1.79435,,1.0693500000000002,0.30385
-64,65.0,Tb,pbe,NAO/really_tight,-4.448603605313281e-19,-4.448603605313281e-19,-1.5908652538571522e-19,-4.448603605313281e-19,3.018636457862331e-19,9.588892652889947e-19,3.616048546080768e-19,9.652425204373056e-19,2.12825,,,0.29425,2.01775,,,0.29455000000000003,1.86895,,,0.29395,1.80145,,,0.29395,1.75835,,,0.29425
-65,66.0,Dy,pbe,NAO/really_tight,-4.601627494365889e-19,-4.601627494365889e-19,-1.392035135215872e-19,-4.601627494365889e-19,3.3298147258874317e-19,9.710635164881985e-19,3.6562471574966396e-19,9.768118378161022e-19,2.11045,,,0.28555,1.9924500000000005,,,0.28575,1.84295,,,0.28525,1.77825,,,0.28525,1.7370500000000002,,,0.28545
-66,67.0,Ho,pbe,NAO/really_tight,-4.671210025007232e-19,-4.671210025007232e-19,-1.183591956849792e-19,-4.671210025007232e-19,3.2649747984932416e-19,9.838439352164215e-19,4.009078492929217e-19,9.90569728458912e-19,2.06205,,,0.27745000000000003,1.9723500000000005,,,0.27765,1.81665,,,0.27715,1.74765,,,0.27715,1.7029500000000002,,,0.27735
-67,68.0,Er,pbe,NAO/really_tight,-4.693720606529471e-19,-4.693720606529471e-19,-9.8846286620256e-20,-4.693720606529471e-19,3.434236907879984e-19,9.98738041435123e-19,3.93903133106784e-19,1.0076873834755391e-18,2.02745,,,0.26995,1.93875,,,0.26995,1.79245,,,0.26955,1.7325500000000005,,,0.26955,1.69575,,,0.26975
-68,69.0,Tm,pbe,NAO/really_tight,-4.645270785516479e-19,-4.645270785516479e-19,-7.85851610736192e-20,-4.645270785516479e-19,3.5755347864971293e-19,1.0140122961394666e-18,4.3242426560067847e-19,1.0265946697775998e-18,2.01845,,,0.26265,1.91315,,,0.26285000000000003,1.76795,,,0.26245,1.70985,,,1.70985,1.67545,,,0.26255
-69,70.0,Yb,pbe,NAO/really_tight,-4.532285290217664e-19,-4.532285290217664e-19,-6.49778750331648e-20,-6.49778750331648e-20,2.954400230572777e-19,1.031973272840697e-18,2.978814838689984e-19,1.051877016853824e-18,1.90465,,,2.14465,1.8168500000000003,,,2.14415,1.7434500000000002,,,0.25575000000000003,1.67735,,,1.67735,1.6345500000000002,,,1.6345500000000002
-70,71.0,Lu,pbe,NAO/really_tight,-7.147662384245377e-19,-2.4189021750190076e-19,-2.4189021750190076e-19,-2.4189021750190076e-19,2.4970135727227267e-19,8.409652047654669e-19,2.610137976477696e-19,8.208912134330879e-19,1.7851500000000002,1.1136500000000005,,1.1136500000000005,1.7005500000000002,,1.02845,1.02845,1.62875,,0.97845,0.97845,1.5718500000000002,,0.94585,0.94585,1.5293500000000002,,0.92495,1.5293500000000002
-71,72.0,Hf,pbe,NAO/really_tight,-7.963330501894656e-19,-4.0567432473980153e-19,-4.0567432473980153e-19,-4.0567432473980153e-19,1.6008514604534078e-19,1.0441729986493826e-18,1.6791612074294399e-19,1.0298967557930687e-18,1.6922500000000005,0.96255,,0.96265,1.6061500000000002,,0.92325,0.92325,1.54005,,0.89615,0.89615,1.48975,,0.87615,0.87615,1.4523500000000005,,0.8611500000000001,0.8611500000000001
-72,73.0,Ta,pbe,NAO/really_tight,-8.566197520769279e-19,-5.590923492411263e-19,-5.590923492411263e-19,-5.590923492411263e-19,5.371535847791227e-20,1.2356333131337548e-18,6.044371519630081e-20,1.2239251511018111e-18,1.6064500000000002,0.8742500000000001,,0.8742500000000001,1.5315500000000002,,0.85395,0.85395,1.4685500000000002,,0.83745,0.83745,1.4181500000000002,,0.82375,0.82375,1.3785500000000002,,0.81245,0.81245
-73,74.0,W,pbe,NAO/really_tight,-9.041306975901311e-19,-7.070597688784895e-19,-7.070597688784895e-19,-7.070597688784895e-19,-5.724198951583007e-20,1.40425213249101e-18,-5.0928388245369596e-20,1.4095196886786624e-18,1.53855,0.81355,,0.81335,1.4670500000000002,,0.80125,0.80125,1.4086500000000002,,0.7907500000000001,0.7907500000000001,1.36275,,0.7816500000000001,0.7816500000000001,1.3377500000000002,,0.7774500000000001,0.7774500000000001
-74,75.0,Re,pbe,NAO/really_tight,-8.524973516316096e-19,-8.524973516316096e-19,-8.524973516316096e-19,-8.524973516316096e-19,-1.5918255987231013e-19,1.477999537272082e-18,-1.537640946514176e-19,1.5047466583125311e-18,1.4849500000000002,0.76605,,0.76605,1.41335,,0.7583500000000001,0.7584500000000001,1.35695,,0.75165,0.75165,1.32295,,0.74785,0.74785,1.30875,,0.74775,0.74775
-75,76.0,Os,pbe,NAO/really_tight,-9.514670058516672e-19,-9.575632878938113e-19,8.49153609024e-23,-9.575632878938113e-19,-2.867647653561256e-19,1.4587401566481116e-18,-2.8244130777434877e-19,1.4618868315295103e-18,1.4280500000000005,0.73085,,0.73085,1.36315,,0.7240500000000001,0.7241500000000001,1.31655,,0.7190500000000001,0.7190500000000001,1.29805,,0.71895,0.71895,1.2815500000000002,,0.71855,0.71855
-76,77.0,Ir,pbe,NAO/really_tight,-9.076266469767169e-19,-9.107781283898303e-19,8.67450466033536e-20,-9.107781283898303e-19,-3.4986687608726734e-19,1.4497902859014268e-18,-4.0202456639761927e-19,1.4269385529e-18,1.38305,0.70015,,0.70015,1.3211500000000005,,0.6940500000000001,0.6940500000000001,1.29605,,0.6938500000000001,0.6938500000000001,1.2755500000000002,,0.69375,0.69375,1.2435500000000002,,0.68955,0.68955
-77,78.0,Pt,pbe,NAO/really_tight,-8.622417898393151e-19,-8.622417898393151e-19,-8.501421519990336e-19,-8.622417898393151e-19,-3.414175253165805e-19,1.4933330564961492e-18,-3.5027746589902077e-19,1.463043603049728e-18,1.33895,0.6716500000000001,,0.6716500000000001,1.3012500000000002,,0.6707500000000001,1.3012500000000002,1.2750500000000002,,0.67055,0.67055,1.2454500000000002,,0.66895,0.66895,1.2085500000000002,,0.6647500000000001,0.6647500000000001
-78,79.0,Au,pbe,NAO/really_tight,-9.17991127536672e-19,-9.17991127536672e-19,-9.17991127536672e-19,-9.17991127536672e-19,-3.6290447620596285e-19,1.5098279133819783e-18,-3.612491713982592e-19,1.5026958722379072e-18,1.3035500000000002,0.64585,,1.3035500000000002,1.26215,,0.64475,1.26215,1.22775,,0.6435500000000001,1.22775,1.19925,,0.64235,1.19925,1.17545,,0.64095,0.64095
-79,80.0,Hg,pbe,NAO/really_tight,-1.0879436147646527e-18,-1.0879436147646527e-18,-1.199421461863296e-19,-1.199421461863296e-19,2.6694473506427983e-19,1.7187517607704602e-18,2.740555153410816e-19,1.716538385816083e-18,1.2031500000000002,0.61615,1.9320500000000005,1.9320500000000005,1.18515,1.82425,0.61605,1.82425,1.16775,,0.61575,1.16775,1.14315,,0.61465,1.14315,1.12335,,0.6133500000000001,1.12335
-80,81.0,Tl,pbe,NAO/really_tight,-1.496804668803226e-18,-3.435002587930368e-19,-3.435002587930368e-19,-3.435002587930368e-19,8.830258656750271e-20,8.205913821022267e-19,9.396765880992e-20,8.107958985454273e-19,1.11475,0.59065,1.7411500000000002,1.7411500000000002,1.10675,1.6363500000000002,0.59065,1.6363500000000002,1.09845,1.5472500000000002,0.59045,1.5472500000000002,1.0900500000000002,1.4762500000000005,0.5901500000000001,1.4762500000000005,1.0817500000000002,1.41705,0.58975,1.0817500000000002
-81,82.0,Pb,pbe,NAO/really_tight,-1.903512397463443e-18,-5.368765682171136e-19,-5.368765682171136e-19,-5.368765682171136e-19,-6.731171769937038e-20,1.0481359504210266e-18,-6.275084953025281e-20,1.0404951541396608e-18,1.05065,0.56775,1.5297500000000002,1.5296500000000002,1.0455500000000002,1.46385,0.56775,1.46365,1.04015,1.4080500000000002,0.56755,1.4080500000000002,1.03435,1.3623500000000002,0.56745,1.3623500000000002,1.02845,1.3258500000000002,0.56715,1.3258500000000002
-82,83.0,Bi,pbe,NAO/really_tight,-7.184208032965823e-19,-7.184208032965823e-19,-7.184208032965823e-19,-7.184208032965823e-19,-2.1620426610191785e-19,1.263779070251352e-18,-2.1222591736778886e-19,1.2571831333963775e-18,0.99685,0.54695,1.3886500000000002,1.3886500000000002,0.99375,1.3413500000000005,0.54695,1.3413500000000005,0.99015,1.3033500000000002,0.54695,1.3032500000000002,0.98615,1.2731500000000002,0.5468500000000001,1.2731500000000002,0.98215,1.2494500000000002,0.5467500000000001,1.2494500000000002
-83,84.0,Po,pbe,NAO/really_tight,-8.925790041541633e-19,-8.925790041541633e-19,7.604507025900289e-19,-8.925790041541633e-19,-3.50818056294008e-19,1.4734210612417349e-18,-3.4811612963756157e-19,1.4683564207243009e-18,0.95225,0.52815,1.2750500000000002,1.2750500000000002,0.94955,1.24575,0.52815,1.24575,0.94625,1.22025,0.52815,1.22025,0.94265,1.1983500000000002,0.52805,1.1985500000000002,0.93845,1.1800500000000005,0.52795,1.1801500000000005
-84,85.0,At,pbe,NAO/really_tight,-1.063274901334195e-18,-1.063274901334195e-18,7.711147901780735e-19,-1.063274901334195e-18,-4.859531467244138e-19,1.6766357765407459e-18,-4.854611182790208e-19,1.672848631543488e-18,0.91185,0.51095,1.19375,1.19375,0.90985,1.17105,0.51095,1.1709500000000002,0.90725,1.15165,0.51095,1.15165,0.90425,1.13515,0.51085,1.13515,0.90095,1.12125,0.51075,1.12125
-85,86.0,Rn,pbe,NAO/really_tight,-1.2331713123804479e-18,-1.2331713123804479e-18,2.6829889474254716e-19,2.6829889474254716e-19,2.8985308896777e-19,1.878549812791679e-18,2.9317428895708803e-19,1.8765782062911747e-18,2.67435,,,2.67435,2.61615,,,2.61615,0.87195,1.0933500000000005,0.49515,1.09325,0.8703500000000001,1.0813500000000005,0.4950500000000001,1.0812500000000005,0.86875,1.07095,0.49495,1.07105
-86,87.0,Fr,pbe,NAO/really_tight,-3.3435022811164797e-19,-3.3435022811164797e-19,-3.3435022811164797e-19,-3.3435022811164797e-19,-5.33920392037162e-20,6.447229057824414e-19,-5.2870226309779195e-20,6.393998501821056e-19,2.88065,,,2.88065,2.60545,,,2.60545,2.43205,,,2.43205,2.33735,,,2.33735,0.8361500000000001,1.0250500000000002,0.48035,1.0250500000000002
-87,88.0,Ra,pbe,NAO/really_tight,-5.20410999085152e-19,-5.20410999085152e-19,-1.8176533545313921e-19,-1.8176533545313921e-19,1.7494304315721765e-19,8.695262460945852e-19,2.0363504632705926e-19,8.682900065828352e-19,2.35865,,,2.65255,2.27255,,,2.65295,2.16335,,,2.16335,2.09905,,,2.09905,2.05335,,,2.05335
-88,89.0,Ac,pbe,NAO/really_tight,-6.182062578421633e-19,-3.465860509646976e-19,-3.465860509646976e-19,-3.465860509646976e-19,7.572069359705136e-20,8.230191122791744e-19,8.273319634487038e-20,8.103777304473984e-19,2.17625,1.56225,,1.56225,2.07665,,1.4712500000000002,1.4712500000000002,1.99315,,1.4042500000000002,1.4042500000000002,1.92685,,1.3541500000000002,1.3541500000000002,1.8757500000000005,,1.31665,1.8757500000000005
-89,90.0,Th,pbe,NAO/really_tight,-6.462395421763007e-19,-4.0615497772604156e-19,-4.0615497772604156e-19,-4.0615497772604156e-19,5.962814322684114e-20,8.94689855835516e-19,6.46606440622464e-20,8.880063920784e-19,2.00925,1.37905,,1.37925,1.95095,,1.34265,1.34265,1.89635,,1.3116500000000002,1.3116500000000002,1.84675,,1.2849500000000005,1.2849500000000005,1.8029500000000005,,1.2616500000000002,0.61715
-90,91.0,Pa,pbe,NAO/really_tight,-6.211847041802304e-19,-3.3173547586650244e-19,-3.3173547586650244e-19,-3.3173547586650244e-19,1.321902737566884e-19,8.587733178053974e-19,1.367505811151424e-19,8.148926641648126e-19,1.98985,1.3941500000000002,,1.3941500000000002,1.93905,,1.3497500000000002,1.3497500000000002,1.88845,,1.3111500000000005,0.5880500000000001,1.83975,,1.2773500000000002,0.59085,1.7664500000000003,,1.22385,0.58595
-91,92.0,U,pbe,NAO/really_tight,-5.952454646894784e-19,-2.60818332100032e-19,-2.60818332100032e-19,-2.60818332100032e-19,2.0791995554654142e-19,8.758218549055329e-19,2.100085049246016e-19,8.269314192935041e-19,1.95645,1.4101500000000002,,0.56255,1.91885,,1.3617500000000002,0.56475,1.8796500000000005,,1.3194500000000002,0.56725,1.82845,,1.27005,0.56755,1.76405,,1.2187500000000002,0.5639500000000001
-92,93.0,Np,pbe,NAO/really_tight,-5.679347620113217e-19,-1.8997969498798076e-19,-1.8997969498798076e-19,-1.8997969498798076e-19,2.8227953601692415e-19,9.038766083601497e-19,2.8162259552112e-19,9.671715410887487e-19,1.93765,1.43555,,0.54335,1.90445,,1.38295,0.54545,1.86915,,1.33475,0.54755,1.7952500000000002,,1.2449500000000002,0.54395,1.7530500000000002,,1.21155,0.54395
-93,94.0,Pu,pbe,NAO/really_tight,-5.768140248437952e-19,-2.8113232947515516e-19,-2.8113232947515516e-19,-2.8113232947515516e-19,2.9074947471932914e-19,9.885646524479068e-19,2.9791032304817284e-19,1.0428984190708607e-18,2.03765,,,0.5225500000000001,1.94725,,,0.52315,1.85395,,,0.52445,1.77445,,,0.52615,1.7445500000000005,,,0.5265500000000001
-94,95.0,Am,pbe,NAO/really_tight,-3.699089360336832e-19,-3.699089360336832e-19,-3.699089360336832e-19,-3.699089360336832e-19,3.4165147514466927e-19,1.0136998877077358e-18,3.6911425642976638e-19,1.0476969380501568e-18,1.93925,,,0.50685,1.90075,,,0.50815,1.82155,,,0.50605,1.7529500000000002,,,0.50455,1.7203500000000005,,,0.50595
-95,96.0,Cm,pbe,NAO/really_tight,-3.180112309327296e-19,-3.180112309327296e-19,-6.73378811956032e-20,-3.180112309327296e-19,4.361444556255951e-19,9.973830326529786e-19,4.830658642309247e-19,1.0389170101681728e-18,1.87455,1.5414500000000002,,0.49345,1.85085,,1.4873500000000002,0.49485,1.7936500000000002,,1.3398500000000002,0.49265,1.74015,,1.2390500000000002,0.49115,1.7147500000000002,,1.2105500000000002,0.49245
-96,97.0,Bk,pbe,NAO/really_tight,-5.460618467841599e-19,-5.460618467841599e-19,-9.7139968519104e-20,-5.460618467841599e-19,2.955090768359642e-19,1.0089030830117847e-18,4.2176979107235843e-19,1.012024475588045e-18,2.00455,,,0.47745,1.93145,,,0.47815,1.7715500000000002,,,0.47455,1.71765,,,0.47505,1.6781500000000005,,,0.47605
-97,98.0,Cf,pbe,NAO/really_tight,-5.859672598784257e-19,-5.941271454081599e-19,-6.261466451748481e-20,-5.941271454081599e-19,2.806007914167821e-19,9.979183999346868e-19,3.4640180065330555e-19,1.0000113552852864e-18,2.05385,,,0.46425,1.92325,,,0.46385,1.75215,,,0.46105,1.7044500000000002,,,0.46185,1.6665500000000002,,,0.46265
-98,99.0,Es,pbe,NAO/really_tight,-5.793646900241088e-19,-5.832355487399615e-19,-1.6238060051808e-20,-5.832355487399615e-19,2.4797063799709937e-19,9.877749877375995e-19,2.767023111186432e-19,9.916944564467135e-19,2.04765,,,0.45155,1.89685,,,0.45065,1.73975,,,0.44885,1.6887500000000002,,,0.44935,1.6481500000000002,,,0.45005
-99,100.0,Fm,pbe,NAO/really_tight,-5.726707961024064e-19,-5.733324950467969e-19,2.7301089618432e-20,-5.733324950467969e-19,2.2373771658289475e-19,9.798340235143446e-19,2.263202651009664e-19,9.861893775776448e-19,2.01875,,,0.43965,1.86895,,,0.43855,1.72765,,,0.43735,1.67345,,,0.43785,1.6285500000000002,,,0.43845
-100,101.0,Md,pbe,NAO/really_tight,-5.6711765193471365e-19,-5.702098528128575e-19,6.501152074220161e-20,-5.702098528128575e-19,1.8216011178350384e-19,9.744817923563438e-19,1.615362534389184e-19,9.840504717888768e-19,2.08165,,,0.43375,1.84095,,,0.42725,1.7067500000000002,,,1.7067500000000002,1.6581500000000002,,,1.6581500000000002,1.62125,,,0.42735
-101,102.0,No,pbe,NAO/really_tight,-6.333756660878977e-19,-6.333756660878977e-19,1.55282958087936e-20,1.55282958087936e-20,3.704390962584287e-19,1.0900507974352068e-18,3.7286975842892156e-19,1.0886613898907711e-18,1.7907500000000005,,,2.18365,1.7131500000000002,,,2.18335,1.6507500000000002,,,1.6507500000000002,1.5961500000000002,,,1.5961500000000002,1.55635,,,1.55635
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbesol_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbesol_really_tight.csv
deleted file mode 100644
index 2eef3d0d..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pbesol_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
-0,1.0,H,pbesol,NAO/really_tight,-1.0137420089255422e-18,-1.0137420089255422e-18,-1.0137420089255422e-18,-1.0137420089255422e-18,-2.536010625292494e-19,1.9635973954390537e-18,-2.194132816886976e-19,1.990553846741645e-18,0.63895,,,0.63895,0.60385,,,0.60385,0.55205,,,0.55205,0.5065500000000001,,,0.5065500000000001,0.52885,,,0.52885
-1,2.0,He,pbesol,NAO/really_tight,-2.4858507272957567e-18,-2.4858507272957567e-18,2.9779336415485446e-19,2.9779336415485446e-19,3.489037210054273e-19,4.262978617756115e-18,3.3595400690906876e-19,4.228120069641888e-18,0.30005,,,0.30005,0.29915,,,0.29915,0.29835,,,0.29835,0.28045000000000003,,,0.28045000000000003,0.26575,,,0.26575
-2,3.0,Li,pbesol,NAO/really_tight,-4.402765332192193e-19,-4.402765332192193e-19,-4.402765332192193e-19,-4.402765332192193e-19,-6.149505699002057e-20,8.295994643710973e-19,-6.00063209788224e-20,8.397760692624576e-19,2.07505,,,2.07505,1.85785,,,1.85785,1.6729500000000002,,,1.6729500000000002,1.5641500000000002,,,1.5641500000000002,1.49435,,,1.49435
-3,4.0,Be,pbesol,NAO/really_tight,-8.82983568372192e-19,-8.82983568372192e-19,-3.0260309837049604e-19,-3.0260309837049604e-19,1.560108797184926e-19,1.511335257987806e-18,1.7065584276451202e-19,1.505219300415667e-18,1.17535,,1.6304500000000002,1.6304500000000002,1.1304500000000002,1.3961500000000002,,1.3961500000000002,1.0842500000000002,,,1.0842500000000002,1.0431500000000002,,,1.0431500000000002,1.01395,,,1.01395
-4,5.0,B,pbesol,NAO/really_tight,-1.4923041546753983e-18,-5.619137822703552e-19,-5.619137822703552e-19,-5.619137822703552e-19,1.8322177888979396e-20,1.3117020495009797e-18,3.6478357302374395e-20,1.2864949546739136e-18,0.8189500000000001,,0.92705,0.92705,0.81445,0.88295,,0.88295,0.8047500000000001,0.84035,,0.84035,0.79045,0.7937500000000001,,0.7937500000000001,0.77315,0.7444500000000001,,0.7444500000000001
-5,6.0,C,pbesol,NAO/really_tight,-2.1838051863893e-18,-8.360125563801984e-19,-8.360125563801984e-19,-8.360125563801984e-19,-1.216681771481781e-19,1.7326086454243378e-18,-1.024688079598848e-19,1.7076527142771262e-18,0.6505500000000001,,0.6656500000000001,0.6656500000000001,0.64785,0.65615,,0.65615,0.64285,0.63935,,0.63935,0.63535,0.61595,,0.61595,0.62625,0.58825,,0.58825
-6,7.0,N,pbesol,NAO/really_tight,-1.126136301051283e-18,-1.126136301051283e-18,-1.126136301051283e-18,-1.126136301051283e-18,-2.8258609743686907e-19,2.1701186698310462e-18,-2.599723828442496e-19,2.146011442081248e-18,0.5458500000000001,,0.53035,0.53035,0.5427500000000001,0.5266500000000001,,0.5266500000000001,0.53755,0.51665,,0.51665,0.53055,0.5014500000000001,,0.5014500000000001,0.52245,0.48355,,0.48345
-7,8.0,O,pbesol,NAO/really_tight,-1.437017846021453e-18,-1.437017846021453e-18,5.308171362372479e-19,-1.437017846021453e-18,-4.686775012263604e-19,2.6249184563486314e-18,-4.424058259482625e-19,2.60109368945328e-18,0.46695,,0.44535,0.44535,0.46505,0.44195,,0.44195,0.46175,0.43415,,0.43415,0.45725,0.42305,,0.42305,0.45215,0.41055,,0.41055
-8,9.0,F,pbesol,NAO/really_tight,-1.7706262663576706e-18,-1.7706262663576706e-18,3.2037604362503035e-19,-1.7706262663576706e-18,-6.750832837088458e-19,3.095479125854175e-18,-6.440125166733889e-19,3.0728610041543235e-18,0.40845,,0.38615,0.38615,0.40705,0.38145,,0.38145,0.40485,0.37435,,0.37435,0.40215,0.36655,,0.36655,0.39915,0.35895,,0.35905000000000004
-9,10.0,Ne,pbesol,NAO/really_tight,-2.1269295185275197e-18,-2.1269295185275197e-18,4.794080950056384e-19,4.794080950056384e-19,3.2073176192254757e-19,3.589857723364142e-18,3.12352343108064e-19,3.567537842356186e-18,2.43105,,,2.43105,2.36145,,,2.36145,0.36075,0.32925,,0.32925,0.35875,0.32505,,0.32505,0.35645,0.32135,,0.32135
-10,11.0,Na,pbesol,NAO/really_tight,-4.216576387089025e-19,-4.216576387089025e-19,-4.216576387089025e-19,-4.216576387089025e-19,-6.34035391151193e-20,8.025483654630147e-19,-6.191771768743681e-20,8.023123733382912e-19,2.13255,,,2.13255,1.93535,,,1.93535,1.77645,,,1.77645,1.6666500000000002,,,1.6666500000000002,0.32175000000000004,0.28665,,0.28665
-11,12.0,Mg,pbesol,NAO/really_tight,-7.477870985792256e-19,-7.477870985792256e-19,-1.689447181334976e-19,-1.689447181334976e-19,1.3586804070872598e-19,1.2678923003063736e-18,1.4382098654273278e-19,1.2641942582889984e-18,1.44585,,2.25405,2.25405,1.40095,2.01865,,2.01865,1.3533500000000005,,,1.3533500000000005,1.30435,,,1.30435,1.2692500000000002,,,1.2692500000000002
-12,13.0,Al,pbesol,NAO/really_tight,-1.2164574058722622e-18,-4.07866102357056e-19,-4.07866102357056e-19,-4.07866102357056e-19,5.465354694189902e-20,9.175364995063239e-19,6.011847334227839e-20,9.066813627704448e-19,1.1547500000000002,,1.5995500000000002,1.5995500000000002,1.1320500000000002,1.49795,,1.49795,1.1077500000000002,1.39955,,1.39955,1.08235,1.31465,,1.31465,1.0573500000000002,1.24815,,1.24815
-13,14.0,Si,pbesol,NAO/really_tight,-1.7153527751166911e-18,-6.399141488773825e-19,-6.399141488773825e-19,-6.399141488773825e-19,-1.0642606308923803e-19,1.2355764353554955e-18,-1.0008957567799679e-19,1.2248976723106368e-18,0.97005,,1.27035,1.27035,0.95985,1.1988500000000002,,1.1988500000000002,0.94795,1.1420500000000002,,1.1420500000000002,0.93485,1.09845,,1.09845,0.92145,1.0655500000000002,,1.0655500000000002
-14,15.0,P,pbesol,NAO/really_tight,-8.744247408638783e-19,-8.744247408638783e-19,-8.744247408638783e-19,-8.744247408638783e-19,-2.490839051329694e-19,1.5563571633209053e-18,-2.4411564082819198e-19,1.5472524040623553e-18,0.84885,,1.05025,1.05015,0.8419500000000001,1.0074500000000002,,1.0073500000000002,0.83425,0.97185,,0.97185,0.8260500000000001,0.94265,,0.94275,0.81745,0.91905,,0.91915
-15,16.0,S,pbesol,NAO/really_tight,-1.1171128423229378e-18,-1.1171128423229378e-18,7.486282413051456e-19,-1.1171128423229378e-18,-4.142356516436463e-19,1.881265761722031e-18,-4.0961087269710717e-19,1.8726352496273854e-18,0.75765,,0.90015,0.90025,0.75305,0.87295,,0.87295,0.74785,0.84965,,0.84965,0.74205,0.8299500000000001,,0.8299500000000001,0.73585,0.81365,,0.81355
-16,17.0,Cl,pbesol,NAO/really_tight,-1.3716618573057791e-18,-1.3716618573057791e-18,8.01416756607264e-19,-1.3716618573057791e-18,-5.887668215939204e-19,2.216593067633233e-18,-5.8579582698e-19,2.208856820032128e-18,0.68635,,0.7916500000000001,0.7916500000000001,0.6829500000000001,0.77315,,0.77315,0.67905,0.75695,,0.75695,0.67465,0.74295,,0.74295,0.66995,0.73105,,0.73095
-17,18.0,Ar,pbesol,NAO/really_tight,-1.637994881334605e-18,-1.637994881334605e-18,7.165029978814848e-19,7.165029978814848e-19,3.4249760384670033e-19,2.5754574359809437e-18,3.3987773745340804e-19,2.5652529984459844e-18,2.47935,,,2.47935,2.43775,,,2.43775,0.62255,0.68355,,0.68355,0.6203500000000001,0.67755,,0.67755,0.61795,0.6726500000000001,,0.6726500000000001
-18,19.0,K,pbesol,NAO/really_tight,-3.5931534421695357e-19,-3.5931534421695357e-19,-3.5931534421695357e-19,-3.5931534421695357e-19,-4.972741267242783e-20,6.755114788687265e-19,-4.9603388179968e-20,6.753350696100289e-19,2.59055,,,2.59055,2.36605,,,2.36605,2.21205,,,2.21205,2.12195,,,2.12195,0.57025,0.61165,,0.61165
-19,20.0,Ca,pbesol,NAO/really_tight,-5.956107609590207e-19,-5.956107609590207e-19,-2.999178503540352e-19,-2.999178503540352e-19,1.883305826029802e-19,1.0053408948779353e-18,2.2255034351222396e-19,1.00428436033296e-18,2.00095,0.67555,,2.02405,1.93145,,0.6899500000000001,0.6899500000000001,1.80005,,,1.80005,1.7247500000000002,,,1.7247500000000002,1.6637500000000005,,,1.6637500000000005
-20,21.0,Sc,pbesol,NAO/really_tight,-6.458918698495871e-19,-4.893079443455615e-19,-4.893079443455615e-19,-4.893079443455615e-19,1.7099289105765768e-19,1.0923916576075333e-18,1.9196158746791038e-19,1.1257886287245698e-18,1.86275,0.63065,,0.63065,1.7669500000000002,,0.60235,0.60235,1.6524500000000002,,0.58135,0.58135,1.57465,,0.57315,0.57315,1.5437500000000002,,0.57345,0.57345
-21,22.0,Ti,pbesol,NAO/really_tight,-6.993597080389247e-19,-6.6296306174421105e-19,-6.6296306174421105e-19,-6.6296306174421105e-19,6.669877934959158e-20,1.1408651235439963e-18,8.435459908511999e-20,1.1450548025896895e-18,1.7605500000000005,0.55195,,0.55195,1.6563500000000002,,0.53405,0.53405,1.54605,,0.51945,0.51945,1.50225,,0.51905,0.51905,1.4692500000000002,,0.51995,0.51995
-22,23.0,V,pbesol,NAO/really_tight,-7.089102828755135e-19,-7.089102828755135e-19,-6.99101757602976e-19,-7.089102828755135e-19,-1.6918193641164822e-20,1.156580229941937e-18,-8.7655082923968e-21,1.1589056194765055e-18,1.6784500000000002,0.49405,,0.49405,1.5690500000000005,,0.48245,0.48245,1.4791500000000002,,0.47555,0.47555,1.4391500000000002,,0.47665,0.47665,1.4043500000000002,,0.47775,0.47775
-23,24.0,Cr,pbesol,NAO/really_tight,-7.0894553076117135e-19,-7.0894553076117135e-19,-7.036198956736321e-19,-7.0894553076117135e-19,-8.069463808212067e-20,1.170956937271006e-18,-1.0124955155145599e-19,1.1729647193240256e-18,1.6043500000000002,0.44895,,0.44895,1.49395,,0.44145,0.44145,1.4245500000000002,,0.43935,0.43935,1.38315,,0.44025,0.44025,1.34675,,0.44105,0.44105
-24,25.0,Mn,pbesol,NAO/really_tight,-6.996064432385281e-19,-7.015867335418368e-19,2.971701174493632e-19,-7.015867335418368e-19,-9.213119429910178e-20,1.1853262457505828e-18,-1.550778794804736e-19,1.187949877258368e-18,1.47195,0.41375,,0.41375,1.40345,,0.40825,0.40825,1.3681500000000002,,0.40825,0.40825,1.3380500000000002,,0.40905,0.40905,1.30255,,0.40875,0.40875
-25,26.0,Fe,pbesol,NAO/really_tight,-7.039227070549631e-19,-7.050554459258689e-19,-6.642143616850561e-20,-7.050554459258689e-19,-1.5981992814386266e-19,1.1971094569101174e-18,-2.2185820321203837e-19,1.1873827067346048e-18,1.47395,0.38035,,0.38025,1.3797500000000005,,0.37985,0.37985,1.33295,,0.38215,0.38215,1.29075,,0.38505,0.38505,1.23965,,0.38625,0.38635
-26,27.0,Co,pbesol,NAO/really_tight,-7.030062620278656e-19,-7.070165101097279e-19,4.23823781500224e-20,-7.070165101097279e-19,-1.7144111919473086e-19,1.2270281618657034e-18,-2.1187664286445441e-19,1.2002978524748738e-18,1.42345,0.35715,,0.35725,1.33885,,0.35715,0.35715,1.2915500000000002,,0.35905000000000004,0.35895,1.2485500000000005,,0.36125,0.36125,1.19155,,0.36135,0.36135
-27,28.0,Ni,pbesol,NAO/really_tight,-7.080082574380031e-19,-7.080082574380031e-19,-7.005533296214207e-19,-7.080082574380031e-19,-1.706144152821454e-19,1.2622812049313197e-18,-2.0020959271178886e-19,1.215034673032992e-18,1.3802500000000002,0.33585000000000004,,0.33585000000000004,1.3012500000000002,,0.33615,0.33625,1.2531500000000002,,0.33775,0.33775,1.20965,,0.33955,0.33955,1.1477500000000005,,0.33955,0.33945000000000003
-28,29.0,Cu,pbesol,NAO/really_tight,-7.330502780211071e-19,-7.330502780211071e-19,-7.330502780211071e-19,-7.330502780211071e-19,-1.9781936469154182e-19,1.335090123547682e-18,-2.2230521048924164e-19,1.3256136990473664e-18,1.35105,0.31955,,0.31955,1.2513500000000002,,0.31875000000000003,1.2513500000000002,1.1988500000000002,,0.31905,1.1988500000000002,1.1565500000000002,,0.31855,1.1565500000000002,1.1283500000000002,,0.31795,1.1283500000000002
-29,30.0,Zn,pbesol,NAO/really_tight,-9.577875926207231e-19,-9.577875926207231e-19,-1.1194408049529602e-19,-1.1194408049529602e-19,2.5599016163884237e-19,1.5927755178268222e-18,2.6291718347327997e-19,1.5878723879294975e-18,1.15955,0.29975,1.83285,1.83285,1.1320500000000002,1.7061500000000005,0.29975,1.7061500000000005,1.10495,,0.29975,1.10495,1.0737500000000002,,0.29945,1.0737500000000002,1.05065,,0.29915,1.05065
-30,31.0,Ga,pbesol,NAO/really_tight,-1.4158562972139262e-18,-3.8916709901569926e-19,-3.8916709901569926e-19,-3.8916709901569926e-19,7.213178911092489e-20,9.088671194085892e-19,7.863482854886401e-20,8.967847177837633e-19,1.03255,0.28235,1.5819500000000002,1.5819500000000002,1.0188500000000005,1.4480500000000005,0.28235,1.4480500000000005,1.0033500000000002,1.3397500000000002,0.28235,1.3397500000000002,0.98685,1.26225,0.28225,1.26225,0.97045,1.2086500000000002,0.28225,1.2086500000000002
-31,32.0,Ge,pbesol,NAO/really_tight,-1.869555866162208e-18,-6.127444377418561e-19,-6.127444377418561e-19,-6.127444377418561e-19,-9.139650819961007e-20,1.193452871691631e-18,-8.544728354050559e-20,1.18304721679872e-18,0.93665,0.26665,1.3036500000000002,1.3036500000000002,0.92995,1.22965,0.26665,1.22965,0.92235,1.17105,0.26665,1.17105,0.91415,1.1262500000000002,0.26665,1.1262500000000002,0.90585,1.09295,0.26655,1.09295
-32,33.0,As,pbesol,NAO/really_tight,-8.273287590954625e-19,-8.273287590954625e-19,-8.273287590954625e-19,-8.273287590954625e-19,-2.4732418216151466e-19,1.4670317346839738e-18,-2.4180530214099843e-19,1.4580351989331072e-18,0.86685,0.25245,1.1280500000000002,1.1280500000000002,0.86185,1.08485,0.25245,1.08495,0.85585,1.0498500000000002,0.25245,1.0498500000000002,0.84895,1.02215,0.25245,1.02215,0.84155,1.00035,0.25245,1.00035
-33,34.0,Se,pbesol,NAO/really_tight,-1.0407899546378879e-18,-1.0407899546378879e-18,8.558378898859777e-19,-1.0407899546378879e-18,-4.030996765796512e-19,1.7375969803551777e-18,-3.9847734735916794e-19,1.7296986645793343e-18,0.8077500000000001,0.23965,1.00805,1.00805,0.80415,0.98045,0.23965,0.98045,0.7997500000000001,0.95725,0.23965,0.95735,0.7947500000000001,0.93815,0.23965,0.93825,0.78925,0.92255,0.23965,0.92265
-34,35.0,Br,pbesol,NAO/really_tight,-1.257525999193229e-18,-1.257525999193229e-18,9.352449675660671e-19,-1.257525999193229e-18,-5.616550852212856e-19,2.009599461770736e-18,-5.591003601242303e-19,2.0030380069709184e-18,0.75765,0.22815,0.91885,0.91885,0.75485,0.8995500000000001,0.22815,0.8995500000000001,0.75155,0.88305,0.22815,0.88305,0.74755,0.86905,0.22815,0.86905,0.7433500000000001,0.8572500000000001,0.22815,0.8571500000000001
-35,36.0,Kr,pbesol,NAO/really_tight,-1.478850677590541e-18,-1.478850677590541e-18,6.8432167827609595e-19,6.8432167827609595e-19,3.2968516083276902e-19,2.2886099262065367e-18,3.290101734345216e-19,2.282693129601696e-18,2.55405,,,2.55405,2.50505,,,2.50505,0.70935,0.82165,0.21765,0.82165,0.7071500000000001,0.81345,0.21765,0.81345,0.70475,0.80645,0.21765,0.80645
-36,37.0,Rb,pbesol,NAO/really_tight,-3.4546933386000004e-19,-3.4546933386000004e-19,-3.4546933386000004e-19,-3.4546933386000004e-19,-5.095710886293912e-20,6.511739257310989e-19,-5.0742535757356794e-20,6.490497599691839e-19,2.73545,,,2.73545,2.48165,,,2.48165,2.31695,,,2.31695,2.22635,,,2.22635,0.66755,0.75585,0.20815,0.75585
-37,38.0,Sr,pbesol,NAO/really_tight,-5.637306505583424e-19,-5.637306505583424e-19,-1.7614329769075199e-19,-1.7614329769075199e-19,1.541769451257407e-19,9.4161248529137e-19,1.5852576356843522e-19,9.405321504147072e-19,2.15115,1.7798500000000002,,2.26655,2.04685,,1.18755,2.26615,1.9539500000000003,,,1.9539500000000003,1.87375,,,1.87375,1.8111500000000005,,,1.8111500000000005
-38,39.0,Y,pbesol,NAO/really_tight,-6.261690756475393e-19,-3.6641458882371843e-19,-3.6641458882371843e-19,-3.6641458882371843e-19,1.663807709080302e-19,9.923033636725508e-19,1.768770945830784e-19,9.751631980732991e-19,1.97295,1.0612500000000002,,1.0612500000000002,1.8816500000000005,,0.99195,0.99195,1.78595,,0.94535,0.94535,1.69765,,0.91275,0.91275,1.6342500000000002,,0.89365,0.89365
-39,40.0,Zr,pbesol,NAO/really_tight,-6.924142723877569e-19,-5.535295920137088e-19,-5.535295920137088e-19,-5.535295920137088e-19,3.3630627748943204e-20,1.1388266165519791e-18,4.3165842517593594e-20,1.1955618183837887e-18,1.84975,0.89785,,0.89785,1.7572500000000002,,0.86845,0.86845,1.6682500000000002,,0.84555,0.84555,1.5972500000000005,,0.82925,0.82925,1.57665,,0.8288500000000001,0.8288500000000001
-40,41.0,Nb,pbesol,NAO/really_tight,-7.338657859210943e-19,-7.338657859210943e-19,-7.198211056631617e-19,-7.338657859210943e-19,-1.0586140093164419e-19,1.147994059689629e-18,-9.63484932684288e-20,1.1510869975670018e-18,1.7552500000000002,0.80705,,0.80715,1.6559500000000005,,0.7885500000000001,0.7885500000000001,1.5759500000000002,,0.7735500000000001,0.7735500000000001,1.54825,,0.7735500000000001,0.7735500000000001,1.52635,,0.77375,0.77375
-41,42.0,Mo,pbesol,NAO/really_tight,-6.856018173961152e-19,-6.856018173961152e-19,-6.828028148395777e-19,-6.856018173961152e-19,-1.8340851176668144e-19,1.122690083232532e-18,-2.174746479775296e-19,1.1054169529910975e-18,1.6826500000000002,0.7412500000000001,,0.74115,1.5815500000000002,,0.72845,0.72845,1.5377500000000002,,0.72745,0.72745,1.5072500000000002,,0.7282500000000001,0.7282500000000001,1.4647500000000002,,0.7220500000000001,0.72195
-42,43.0,Tc,pbesol,NAO/really_tight,-6.330263915845632e-19,-6.330263915845632e-19,-6.295416574343232e-19,-6.330263915845632e-19,-1.9240732902590587e-19,1.1502295607081981e-18,-2.059101371285952e-19,1.0913161965514368e-18,1.61865,0.68745,,0.68745,1.5471500000000002,,0.68505,0.68505,1.5065500000000005,,0.68555,0.68555,1.46755,,0.68515,0.68505,1.4079500000000005,,0.67865,0.67865
-43,44.0,Ru,pbesol,NAO/really_tight,-5.814475196311488e-19,-5.814475196311488e-19,-5.712753002656896e-19,-5.814475196311488e-19,-1.4833005628691906e-19,1.2294031692135152e-18,-1.5200971125164162e-19,1.2130079196076799e-18,1.5695500000000002,0.64595,,0.64595,1.51815,,0.6466500000000001,0.6466500000000001,1.47565,,0.64735,0.64735,1.41965,,0.64395,0.64395,1.3699500000000002,,0.63895,0.63885
-44,45.0,Rh,pbesol,NAO/really_tight,-5.63493528418464e-19,-5.63493528418464e-19,-5.256869666974465e-19,-5.63493528418464e-19,-8.813149015027154e-20,1.3424909955200621e-18,-9.515166733269119e-20,1.3336037538552962e-18,1.55815,0.61195,,0.61195,1.5007500000000005,,0.61275,0.61275,1.4462500000000005,,0.61295,0.61295,1.37335,,0.60855,0.60855,1.32285,,0.60445,0.60445
-45,46.0,Pd,pbesol,NAO/really_tight,-6.56315630944512e-19,-6.56315630944512e-19,-5.402363325909311e-19,-5.402363325909311e-19,-7.210065561878369e-20,1.4519971560149236e-18,-6.61763031455232e-20,1.4382547263727101e-18,1.5496500000000002,0.5821500000000001,,0.5820500000000001,1.4754500000000002,,0.58175,0.58175,1.40755,,0.58065,0.58065,1.3336500000000002,,0.57725,0.57725,1.27995,,0.57415,0.57415
-46,47.0,Ag,pbesol,NAO/really_tight,-7.015114312406593e-19,-7.015114312406593e-19,-7.015114312406593e-19,-7.015114312406593e-19,-1.8938634490038223e-19,1.2616632678342529e-18,-1.861136428019904e-19,1.2537656906642111e-18,1.4509500000000002,0.5498500000000001,,1.4509500000000002,1.37515,,0.54945,1.37515,1.3170500000000005,,0.5488500000000001,1.3170500000000005,1.27435,,0.54805,1.27435,1.2430500000000002,,0.54695,1.2430500000000002
-47,48.0,Cd,pbesol,NAO/really_tight,-9.083588416924223e-19,-9.083588416924223e-19,-1.2850738240112642e-19,-1.2850738240112642e-19,2.375824612411154e-19,1.4927701797950523e-18,2.436446009016768e-19,1.4895500130642437e-18,1.28805,0.5195500000000001,1.92965,1.92965,1.2594500000000002,1.8231500000000005,0.5195500000000001,1.8231500000000005,1.23185,,0.51935,1.23185,1.2008500000000002,,0.51865,1.2008500000000002,1.1765500000000002,,0.51785,1.1765500000000002
-48,49.0,In,pbesol,NAO/really_tight,-1.2988012732982784e-18,-3.755037367935168e-19,-3.755037367935168e-19,-3.755037367935168e-19,5.910613804664333e-20,8.545424499786994e-19,6.44363393353344e-20,8.444063596965695e-19,1.1682500000000002,0.49315,1.6966500000000002,1.6966500000000002,1.1548500000000002,1.5953500000000005,0.49315,1.5953500000000005,1.14095,1.5070500000000002,0.49305,1.5070500000000002,1.12695,1.43575,0.49295,1.43575,1.1135500000000005,1.3798500000000002,0.49265,1.3798500000000002
-49,50.0,Sn,pbesol,NAO/really_tight,-1.6804701857286339e-18,-5.773187104793473e-19,-5.773187104793473e-19,-5.773187104793473e-19,-1.0004904060564154e-19,1.1016292632690552e-18,-9.495459960833278e-20,1.0934903502258622e-18,1.0838500000000002,0.46955,1.4846500000000002,1.4846500000000002,1.0753500000000005,1.4108500000000002,0.46955,1.4108500000000002,1.0658500000000002,1.3539500000000002,0.46955,1.3539500000000002,1.0553500000000002,1.31095,0.46945,1.31095,1.04465,1.2790500000000002,0.46925,1.2790500000000002
-50,51.0,Sb,pbesol,NAO/really_tight,-7.669122809017153e-19,-7.669122809017153e-19,-7.669122809017153e-19,-7.669122809017153e-19,-2.374021362683202e-19,1.3358142288727887e-18,-2.3397226064190717e-19,1.3295230100021183e-18,1.01615,0.44845,1.32425,1.3240500000000002,1.01005,1.2776500000000002,0.44845,1.2775500000000002,1.0032500000000002,1.2386500000000005,0.44835,1.2385500000000005,0.99585,1.2065500000000002,0.44835,1.2067500000000002,0.98825,1.1808500000000002,0.44825,1.1807500000000002
-51,52.0,Te,pbesol,NAO/really_tight,-9.509078462110078e-19,-9.509078462110078e-19,7.872326869833217e-19,-9.509078462110078e-19,-3.8330689770234645e-19,1.5616486499383867e-18,-3.802301578248768e-19,1.5560819994195843e-18,0.95845,0.42935,1.20005,1.19995,0.95425,1.1723500000000002,0.42935,1.1724500000000002,0.94935,1.1483500000000002,0.42935,1.1483500000000002,0.94385,1.1277500000000005,0.42925,1.1277500000000005,0.93805,1.1102500000000002,0.42925,1.1103500000000002
-52,53.0,I,pbesol,NAO/really_tight,-1.1344067367678528e-18,-1.1344067367678528e-18,7.834243131556801e-19,-1.1344067367678528e-18,-5.26590498182872e-19,1.7839251974833253e-18,-5.255219425055041e-19,1.7794318290655867e-18,0.90905,0.41205,1.11315,1.11315,0.90595,1.0921500000000002,0.41195,1.0920500000000002,0.90215,1.07435,0.41195,1.07425,0.89785,1.05905,0.41195,1.05905,0.89325,1.04635,0.41195,1.04635
-53,54.0,Xe,pbesol,NAO/really_tight,-1.3185304762068098e-18,-1.3185304762068098e-18,2.326825084621632e-19,2.326825084621632e-19,3.285941682708194e-19,2.0126602792067875e-18,3.293242000521985e-19,2.008932414758841e-18,2.75385,,,2.75385,2.68475,,,2.68475,0.8603500000000001,1.01185,0.39615,1.01185,0.8583500000000001,1.0034500000000002,0.39615,1.0033500000000002,0.85645,0.99635,0.39605,0.99635
-54,55.0,Cs,pbesol,NAO/really_tight,-3.193522527643392e-19,-3.193522527643392e-19,-3.193522527643392e-19,-3.193522527643392e-19,-4.553964342351632e-20,6.047664633377482e-19,-4.591517759888639e-20,6.012151747785792e-19,2.97885,,,2.97885,2.72115,,,2.72115,2.53205,,,2.53205,2.42185,,,2.42185,0.81755,0.94165,0.38155,0.94165
-55,56.0,Ba,pbesol,NAO/really_tight,-5.149924377536063e-19,-5.149924377536063e-19,-3.0389124837361924e-19,-3.0389124837361924e-19,1.7531862533728705e-19,8.59168478635921e-19,1.8247990622601601e-19,8.587121947436928e-19,2.61815,,,2.61815,2.36655,,,2.36655,2.19055,,,2.19055,2.12015,,,2.12015,2.07035,,,2.07035
-56,57.0,La,pbesol,NAO/really_tight,-5.274413500972224e-19,-3.9882181533264e-19,-3.9882181533264e-19,-3.9882181533264e-19,8.890031063426337e-20,9.098354717619735e-19,9.557143760734079e-20,9.169913693252929e-19,2.20715,1.2928500000000005,,1.2928500000000005,2.12765,,1.23965,1.23965,2.04665,,1.1983500000000002,1.1983500000000002,1.96925,,1.1659500000000005,0.39765,1.92845,,1.15315,1.15315
-57,58.0,Ce,pbesol,NAO/really_tight,-5.616942840733057e-19,-3.9304436643803524e-19,-3.9304436643803524e-19,-3.9304436643803524e-19,9.991357657164899e-20,9.248592741729621e-19,1.062547513148352e-19,1.0015991123164992e-18,2.12905,1.30425,,1.30425,2.07975,,1.2392500000000002,1.2392500000000002,2.02455,,1.18925,0.38005,1.95685,,1.14505,0.38015,1.91885,,1.13085,0.38135
-58,59.0,Pr,pbesol,NAO/really_tight,-5.178811622009088e-19,-3.1232991263537283e-19,-3.1232991263537283e-19,-3.1232991263537283e-19,1.7269150428721189e-19,8.960531158692264e-19,1.7718150814103037e-19,9.46950469957632e-19,2.18145,,,0.36255,2.10135,,,0.36315,2.01575,,,0.36425,1.92645,,,0.36335,1.87985,,,0.36445
-59,60.0,Nd,pbesol,NAO/really_tight,-5.170976978333375e-19,-2.883228981493056e-19,-2.883228981493056e-19,-2.883228981493056e-19,2.3451086436158175e-19,9.232546141951782e-19,2.236366192611264e-19,9.501291883732994e-19,2.09965,,,0.34895000000000004,2.05265,,,0.34955,1.99605,,,0.35005000000000003,1.92485,,,0.34925,1.8833500000000003,,,0.35005000000000003
-60,61.0,Pm,pbesol,NAO/really_tight,-5.20899662954496e-19,-2.9971437392319364e-19,-2.9971437392319364e-19,-2.9971437392319364e-19,2.4683464670759046e-19,9.20015894277197e-19,2.493643714379328e-19,9.456703308376128e-19,2.14745,,,0.33615,2.06885,,,0.33665,1.9744500000000005,,,0.33685000000000004,1.88455,,,0.33615,1.8350500000000003,,,0.33675
-61,62.0,Sm,pbesol,NAO/really_tight,-5.299327347425665e-19,-3.5404097878128006e-19,-3.5404097878128006e-19,-3.5404097878128006e-19,2.714564163611374e-19,9.313489386582066e-19,2.81133931651776e-19,9.485558509316736e-19,2.12775,,,0.32445,2.05085,,,0.32485,1.94465,,,0.32455,1.86225,,,0.32425,1.81205,,,0.32475
-62,63.0,Eu,pbesol,NAO/really_tight,-3.9840204505799037e-19,-3.9840204505799037e-19,-3.9840204505799037e-19,-3.9840204505799037e-19,2.8647563655049573e-19,9.408011558589421e-19,3.048141021072e-19,9.521879853310272e-19,2.15615,,,0.31355,2.04925,,,0.31355,1.9180500000000005,,,0.31345,1.8430500000000003,,,0.31335,1.79825,,,0.31375000000000003
-63,64.0,Gd,pbesol,NAO/really_tight,-2.736565733625024e-19,-2.736565733625024e-19,-1.3999819312550402e-19,-2.736565733625024e-19,3.8924115161635527e-19,9.466822335365433e-19,3.9461610170303997e-19,9.785245646237377e-19,1.9462500000000005,1.4142500000000002,,0.30345,1.91735,,1.3133500000000002,0.30395,1.87265,,1.1808500000000002,0.30385,1.8228500000000003,,1.09475,0.30335,1.7926500000000003,,1.0681500000000002,0.30385
-64,65.0,Tb,pbesol,NAO/really_tight,-4.545743573832384e-19,-4.545743573832384e-19,-1.6554169499091845e-19,-4.545743573832384e-19,3.2627746894730605e-19,9.617760350845055e-19,3.5636413488144005e-19,9.690124420260478e-19,2.12425,,,0.29225,2.01195,,,0.29455000000000003,1.86405,,,0.29395,1.7977500000000002,,,0.29395,1.75575,,,0.29425
-65,66.0,Dy,pbesol,NAO/really_tight,-4.700417704804415e-19,-4.700417704804415e-19,-1.4568592012934402e-19,-4.700417704804415e-19,3.264938749569357e-19,9.737052654239045e-19,3.779182169610624e-19,9.803750786207616e-19,2.10275,,,0.28565,1.98995,,,0.28585,1.83825,,,0.28525,1.7748500000000005,,,0.28525,1.7348500000000002,,,0.28555
-66,67.0,Ho,pbesol,NAO/really_tight,-4.771057672015489e-19,-4.771057672015489e-19,-1.249393350666048e-19,-4.771057672015489e-19,3.3278475735510142e-19,9.863907231273954e-19,3.9617181520183685e-19,9.94120151850605e-19,2.06475,,,0.27745000000000003,1.96685,,,0.27765,1.81215,,,0.27715,1.7444500000000005,,,0.27715,1.7002500000000005,,,0.27735
-67,68.0,Er,pbesol,NAO/really_tight,-4.79339201410944e-19,-4.79339201410944e-19,-1.0533349975787519e-19,-4.79339201410944e-19,3.382089263041494e-19,1.001285133751743e-18,4.1224805541494395e-19,1.0110888044414977e-18,2.02115,,,0.26995,1.9379500000000005,,,0.26995,1.78805,,,0.26955,1.7291500000000002,,,0.26955,1.69335,,,0.26975
-68,69.0,Tm,pbesol,NAO/really_tight,-4.74436540951296e-19,-4.74436540951296e-19,-8.502911544247679e-20,-4.74436540951296e-19,3.6001501474762367e-19,1.0166877388264258e-18,4.0261737174731523e-19,1.0300265320993535e-18,2.01975,,,0.26275,1.90445,,,0.26275,1.7636500000000002,,,0.26245,1.7068500000000002,,,1.7068500000000002,1.67345,,,1.67345
-69,70.0,Yb,pbesol,NAO/really_tight,-4.619812199011968e-19,-4.619812199011968e-19,-6.7427603086368e-20,-6.7427603086368e-20,2.9262501474555715e-19,1.0357733794119658e-18,2.9480370258044163e-19,1.0559465454706559e-18,1.89635,,,0.25585,1.81145,,,0.25585,1.7393500000000002,,,0.25575000000000003,1.6740500000000005,,,1.6740500000000005,1.6314500000000005,,,1.6314500000000005
-70,71.0,Lu,pbesol,NAO/really_tight,-7.201030887484223e-19,-2.483838393460032e-19,-2.483838393460032e-19,-2.483838393460032e-19,2.4429570945199295e-19,8.484438447742305e-19,2.555055144254592e-19,8.282836563614591e-19,1.77995,1.1078500000000002,,1.1078500000000002,1.6969500000000002,,1.02595,1.02595,1.62535,,0.97695,0.97695,1.56875,,0.94515,0.94515,1.5267500000000005,,0.92435,0.92435
-71,72.0,Hf,pbesol,NAO/really_tight,-8.028250698569471e-19,-4.1339521387543686e-19,-4.1339521387543686e-19,-4.1339521387543686e-19,1.5289034763136303e-19,1.0520305053773459e-18,1.6064063670789118e-19,1.03768974287664e-18,1.6870500000000002,0.96075,,0.96075,1.6022500000000002,,0.92225,0.92225,1.53635,,0.8956500000000001,0.8956500000000001,1.4869500000000002,,0.87585,0.87585,1.44975,,0.86095,0.86095
-72,73.0,Ta,pbesol,NAO/really_tight,-8.639080535249472e-19,-5.672858804798975e-19,-5.672858804798975e-19,-5.672858804798975e-19,4.5833466607864545e-20,1.2438104380529823e-18,5.24937148038912e-20,1.2320642083354751e-18,1.6017500000000002,0.87385,,0.87385,1.5273500000000002,,0.85375,0.85365,1.4649500000000002,,0.83725,0.83725,1.41505,,0.82365,0.82365,1.3758500000000002,,0.81235,0.81235
-73,74.0,W,pbesol,NAO/really_tight,-9.12013406564467e-19,-7.152372783510528e-19,-7.152372783510528e-19,-7.152372783510528e-19,-6.54071622583322e-20,1.4124551165483898e-18,-5.916037172304e-20,1.4174408498918978e-18,1.53415,0.81335,,0.81335,1.4629500000000002,,0.80115,0.80125,1.40525,,0.7907500000000001,0.7907500000000001,1.3597500000000002,,0.7816500000000001,0.7816500000000001,1.33475,,0.77735,0.7774500000000001
-74,75.0,Re,pbesol,NAO/really_tight,-8.605498913277505e-19,-8.605498913277505e-19,-8.605498913277505e-19,-8.605498913277505e-19,-1.6742796956337023e-19,1.4869908723907242e-18,-1.620473477809536e-19,1.514624077179763e-18,1.4803500000000005,0.76615,,0.76605,1.40915,,0.7584500000000001,0.7584500000000001,1.3536500000000002,,0.75175,0.75175,1.3194500000000002,,0.74795,0.74785,1.30475,,0.74775,0.74775
-75,76.0,Os,pbesol,NAO/really_tight,-9.61289950713792e-19,-9.675656765374656e-19,-7.959613452134399e-21,-9.675656765374656e-19,-2.9486231022704817e-19,1.4675691752041592e-18,-2.9035926463434236e-19,1.4716713241527358e-18,1.42365,0.73095,,0.73095,1.35915,,0.7241500000000001,0.7241500000000001,1.31275,,0.7191500000000001,0.7191500000000001,1.2933500000000002,,0.71895,0.71885,1.27665,,0.71845,0.71845
-76,77.0,Ir,pbesol,NAO/really_tight,-9.186528264810623e-19,-9.216809402943744e-19,7.752932668051199e-20,-9.216809402943744e-19,-3.592448324278076e-19,1.4576440755799136e-18,-4.1225286194480645e-19,1.435037555718144e-18,1.3786500000000002,0.70025,,0.70025,1.31695,,0.69415,0.69415,1.2910500000000005,,0.6938500000000001,0.6938500000000001,1.26985,,0.69365,0.69375,1.2385500000000005,,0.68945,0.68945
-77,78.0,Pt,pbesol,NAO/really_tight,-8.71680212312448e-19,-8.71680212312448e-19,-8.597664269601793e-19,-8.71680212312448e-19,-3.517872930598635e-19,1.4985349714834594e-18,-3.6119950392301434e-19,1.467105120783456e-18,1.3341500000000002,0.6717500000000001,,0.6717500000000001,1.2954500000000002,,0.6707500000000001,0.6707500000000001,1.26865,,0.67055,0.67055,1.23985,,0.66895,0.66895,1.2043500000000005,,0.6647500000000001,0.6646500000000001
-78,79.0,Au,pbesol,NAO/really_tight,-9.260084193471552e-19,-9.260084193471552e-19,-9.260084193471552e-19,-9.260084193471552e-19,-3.721249385746121e-19,1.5158677347512275e-18,-3.7056582844821113e-19,1.5088834783474369e-18,1.29855,0.64595,,1.29855,1.2571500000000002,,0.64485,1.2571500000000002,1.2226500000000002,,0.64365,1.2226500000000002,1.1945500000000002,,0.64235,1.1945500000000002,1.17135,,0.64095,1.17135
-79,80.0,Hg,pbesol,NAO/really_tight,-1.0982488147896386e-18,-1.0982488147896386e-18,-1.13882714206464e-19,-1.13882714206464e-19,2.6707991072227987e-19,1.7291446479190389e-18,2.740314826917696e-19,1.727034244858944e-18,1.2009500000000002,0.6163500000000001,1.92485,1.92485,1.1826500000000002,1.80755,0.61615,1.80755,1.1639500000000005,,0.61595,1.1639500000000005,1.13965,,0.61485,1.13965,1.1200500000000002,,0.61355,1.1200500000000002
-80,81.0,Tl,pbesol,NAO/really_tight,-1.508305092587328e-18,-3.460605370330752e-19,-3.460605370330752e-19,-3.460605370330752e-19,8.273835536473274e-20,8.192680002305201e-19,8.80187770168896e-20,8.091728936285569e-19,1.1138500000000002,0.59085,1.7332500000000002,1.7332500000000002,1.1059500000000002,1.62695,0.59075,1.62695,1.09735,1.53605,0.59055,1.53605,1.08855,1.4649500000000002,0.59025,1.4649500000000002,1.0799500000000002,1.40925,0.58985,1.40925
-81,82.0,Pb,pbesol,NAO/really_tight,-1.91532204133536e-18,-5.428286543633856e-19,-5.428286543633856e-19,-5.428286543633856e-19,-7.386567747227957e-20,1.0529437941335627e-18,-6.944634562857601e-20,1.045316103591648e-18,1.0499500000000002,0.5678500000000001,1.5250500000000002,1.5250500000000002,1.0450500000000005,1.4588500000000002,0.5678500000000001,1.4588500000000002,1.0396500000000002,1.4028500000000002,0.56775,1.4028500000000002,1.0337500000000002,1.35705,0.56755,1.35705,1.0277500000000002,1.32055,0.56725,1.32055
-82,83.0,Bi,pbesol,NAO/really_tight,-7.2448664398293125e-19,-7.2448664398293125e-19,-7.2448664398293125e-19,-7.2448664398293125e-19,-2.222770121777009e-19,1.27014732176683e-18,-2.1835744729559036e-19,1.2634492461603264e-18,0.99635,0.54705,1.3856500000000005,1.3855500000000005,0.99335,1.33845,0.54705,1.3383500000000002,0.98985,1.30035,0.54705,1.30035,0.98585,1.27025,0.54695,1.27025,0.98175,1.2467500000000002,0.5468500000000001,1.2468500000000002
-83,84.0,Po,pbesol,NAO/really_tight,-8.980776743167486e-19,-8.980776743167486e-19,7.693668154847809e-19,-8.980776743167486e-19,-3.559675160827106e-19,1.4798317383782715e-18,-3.532382882942592e-19,1.474691427082944e-18,0.95175,0.52825,1.2735500000000002,1.2735500000000002,0.94915,1.24405,0.52825,1.24385,0.94595,1.2184500000000005,0.52825,1.2185500000000002,0.94235,1.1966500000000002,0.52815,1.1966500000000002,0.93815,1.1783500000000002,0.52805,1.1784500000000002
-84,85.0,At,pbesol,NAO/really_tight,-1.068289714157299e-18,-1.068289714157299e-18,7.80804754380672e-19,-1.068289714157299e-18,-4.907374383698468e-19,1.6823912595852744e-18,-4.902388089622464e-19,1.6784947019551871e-18,0.91145,0.51105,1.1926500000000002,1.1926500000000002,0.90945,1.1700500000000005,0.51105,1.1699500000000005,0.90695,1.1505500000000002,0.51095,1.1505500000000002,0.90405,1.1340500000000002,0.51095,1.1340500000000002,0.90075,1.1202500000000002,0.51085,1.1203500000000002
-85,86.0,Rn,pbesol,NAO/really_tight,-1.2371334951636863e-18,-1.2371334951636863e-18,2.7149363492442244e-19,2.7149363492442244e-19,2.924764929746795e-19,1.8834059140035522e-18,2.939225054390016e-19,1.8813286599718462e-18,2.67115,,,2.67115,2.60655,,,2.60655,0.87185,1.09255,0.49515,1.09265,0.8702500000000001,1.08065,0.4950500000000001,1.08055,0.86865,1.07035,0.49495,1.07025
-86,87.0,Fr,pbesol,NAO/really_tight,-3.3565119552773758e-19,-3.3565119552773758e-19,-3.3565119552773758e-19,-3.3565119552773758e-19,-5.635843715542544e-20,6.351483944353755e-19,-5.643667146768e-20,6.300767844256705e-19,2.85895,,,2.85895,2.59525,,,2.59525,2.42565,,,2.42565,2.33335,,,2.33335,0.8361500000000001,1.0249500000000002,0.48035,1.0249500000000002
-87,88.0,Ra,pbesol,NAO/really_tight,-5.24977202454432e-19,-5.24977202454432e-19,-1.8594381208018557e-19,-1.8594381208018557e-19,1.7371853163352135e-19,8.739179083641393e-19,2.04213432087168e-19,8.732086888086914e-19,2.34435,,,2.34435,2.26505,,,2.26505,2.15585,,,2.15585,2.09275,,,2.09275,2.04845,,,2.04845
-88,89.0,Ac,pbesol,NAO/really_tight,-6.246438035045377e-19,-3.515704224320064e-19,-3.515704224320064e-19,-3.515704224320064e-19,7.088638196031434e-20,8.279699021189537e-19,7.781130976577281e-20,8.152098951357312e-19,2.16775,1.5597500000000002,,1.5597500000000002,2.06945,,1.4703500000000005,1.4703500000000005,1.98685,,1.40365,1.40365,1.92145,,1.3536500000000002,1.3536500000000002,1.8712500000000003,,1.3159500000000002,1.3159500000000002
-89,90.0,Th,pbesol,NAO/really_tight,-6.54232801337472e-19,-4.120782246931392e-19,-4.120782246931392e-19,-4.120782246931392e-19,5.414865115958742e-20,9.008438002730413e-19,5.9136339073728e-20,8.941907938346882e-19,2.00515,1.3801500000000002,,1.3801500000000002,1.94665,,1.3436500000000002,1.3436500000000002,1.8915500000000005,,1.31235,1.31235,1.84205,,1.2853500000000002,1.2853500000000002,1.79815,,1.2616500000000002,0.6172500000000001
-90,91.0,Pa,pbesol,NAO/really_tight,-6.298749101714496e-19,-3.38996540311968e-19,-3.38996540311968e-19,-3.38996540311968e-19,1.2535119059730747e-19,8.6639024167248e-19,1.2986282382232322e-19,8.221873743193153e-19,1.98535,1.3945500000000002,,1.3943500000000002,1.93455,,1.3500500000000002,1.3501500000000002,1.88385,,1.3112500000000002,0.5881500000000001,1.8351500000000005,,1.2773500000000002,0.59095,1.76195,,1.2233500000000002,0.58595
-91,92.0,U,pbesol,NAO/really_tight,-6.043314083060352e-19,-2.6912882223212164e-19,-2.6912882223212164e-19,-2.6912882223212164e-19,2.0001935025499117e-19,8.844871630764298e-19,2.0205530017895037e-19,8.3592924319591685e-19,1.95265,1.40945,,0.56275,1.91505,,1.36125,0.5649500000000001,1.87585,,1.3192500000000005,0.56745,1.82415,,1.2694500000000002,0.56765,1.7595500000000002,,1.21815,0.56405
-92,93.0,Np,pbesol,NAO/really_tight,-5.7723059076520315e-19,-1.9899674500984323e-19,-1.9899674500984323e-19,-1.9899674500984323e-19,2.735290561118124e-19,9.126838694129902e-19,2.7278819363402875e-19,9.761933976404736e-19,1.9338500000000003,1.43385,,0.54355,1.90095,,1.3818500000000002,0.54555,1.8652500000000003,,1.3337500000000002,0.54765,1.7911500000000002,,1.24425,0.54405,1.7485500000000005,,1.2105500000000002,0.54405
-93,94.0,Pu,pbesol,NAO/really_tight,-5.845669575118464e-19,-2.8646277109255683e-19,-2.8646277109255683e-19,-2.8646277109255683e-19,2.8323811823806712e-19,9.94817114707281e-19,2.8996833353886715e-19,1.0509717870630719e-18,2.02895,,,0.5225500000000001,1.9401500000000005,,,0.52315,1.84785,,,0.5245500000000001,1.7687500000000005,,,0.52615,1.7394500000000002,,,0.5266500000000001
-94,95.0,Am,pbesol,NAO/really_tight,-3.7880261845574405e-19,-3.7880261845574405e-19,-3.7880261845574405e-19,-3.7880261845574405e-19,3.3290451999629977e-19,1.0203598314859977e-18,3.7507915998900473e-19,1.0557382625099522e-18,1.93505,,,0.50695,1.89835,,,0.50835,1.8170500000000005,,,0.50615,1.74825,,,0.50465,1.7143500000000005,,,0.50615
-95,96.0,Cm,pbesol,NAO/really_tight,-3.2767876466263677e-19,-3.2767876466263677e-19,-7.71896652369024e-20,-3.2767876466263677e-19,4.2624476651114938e-19,1.0037875574317609e-18,4.730859060599617e-19,1.0467692777867135e-18,1.8716500000000005,1.53825,,0.49355,1.84775,,1.4844500000000005,0.49495,1.79035,,1.33695,0.49275,1.7365500000000005,,1.2367500000000002,0.49135,1.70955,,1.2069500000000002,0.49265
-96,97.0,Bk,pbesol,NAO/really_tight,-5.534270527099776e-19,-5.534270527099776e-19,-1.049489773688832e-19,-5.534270527099776e-19,3.0533527412862307e-19,1.012225500667913e-18,4.1344007482081927e-19,1.0171754734239168e-18,2.00045,,,0.47765,1.92465,,,0.47825,1.7653500000000002,,,0.47465,1.7112500000000002,,,0.47515,1.67135,,,0.47625
-97,98.0,Cf,pbesol,NAO/really_tight,-5.9353113570522245e-19,-6.017022364713024e-19,-7.014649681186559e-20,-6.017022364713024e-19,2.729236897309959e-19,9.993849202768578e-19,3.379375015656192e-19,1.0035537677938754e-18,2.04515,,,0.46435,1.9159500000000005,,,0.46395,1.7463500000000003,,,0.46125,1.6984500000000002,,,0.46195,1.6608500000000002,,,0.46285
-98,99.0,Es,pbesol,NAO/really_tight,-5.865921087605375e-19,-5.904453435335615e-19,-2.3359735131264003e-20,-5.904453435335615e-19,2.4000788424919544e-19,9.872252007853632e-19,2.6788232882113924e-19,9.935321530307712e-19,2.04005,,,0.45155,1.8893500000000003,,,0.45065,1.73385,,,0.44895,1.6827500000000002,,,0.44955,1.6418500000000005,,,0.45025
-99,100.0,Fm,pbesol,NAO/really_tight,-5.795905969276415e-19,-5.802218545162368e-19,2.06248196395584e-20,-5.802218545162368e-19,2.154982029139709e-19,9.77253237471715e-19,2.1716863224295683e-19,9.862710885853056e-19,2.01235,,,0.43975,1.86195,,,0.43865,1.72175,,,0.43745,1.6669500000000002,,,0.43795,1.6216500000000005,,,0.43865
-100,101.0,Md,pbesol,NAO/really_tight,-5.731258142627136e-19,-5.762612739096193e-19,5.93462242110528e-20,-5.762612739096193e-19,1.7461530184433128e-19,9.701471035146309e-19,1.5231732916283522e-19,9.825524366484288e-19,2.07565,,,0.43125,1.8331500000000005,,,0.42735,1.70145,,,1.70145,1.65305,,,1.65305,1.61725,,,1.61725
-101,102.0,No,pbesol,NAO/really_tight,-6.407873351357184e-19,-6.407873351357184e-19,8.602086277075201e-21,8.602086277075201e-21,3.662014993314578e-19,1.0946882976666914e-18,3.6803599156396793e-19,1.09392614226672e-18,1.78195,,,1.78195,1.7072500000000002,,,1.7072500000000002,1.64525,,,1.64525,1.5911500000000005,,,1.5911500000000005,1.5515500000000002,,,1.5515500000000002
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pw-lda_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pw-lda_really_tight.csv
deleted file mode 100644
index 4cad8c7c..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_pw-lda_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
-0,1.0,H,pw-lda,NAO/really_tight,-1.017199506073229e-18,-1.017199506073229e-18,-1.017199506073229e-18,-1.017199506073229e-18,-2.662162619741204e-19,1.945184277585527e-18,-2.3411966089102076e-19,1.975416482028326e-18,0.6446500000000001,,,0.6446500000000001,0.60995,,,0.60995,0.55905,,,0.55905,0.5144500000000001,,,0.5144500000000001,0.52885,,,0.52885
-1,2.0,He,pw-lda,NAO/really_tight,-2.4862785084535102e-18,-2.4862785084535102e-18,3.1147755467310724e-19,3.1147755467310724e-19,3.431914470135243e-19,4.246201310214298e-18,3.3008363177045763e-19,4.212635032601856e-18,2.84535,,,2.84535,2.75635,,,2.75635,0.30135,,,0.30135,0.28335,,,0.28335,0.26835000000000003,,,0.26835000000000003
-2,3.0,Li,pw-lda,NAO/really_tight,-4.4951308143813115e-19,-4.4951308143813115e-19,-4.4951308143813115e-19,-4.4951308143813115e-19,-6.757220329150998e-20,8.382654787610544e-19,-6.591194400309119e-20,8.515040021267136e-19,2.07895,,,2.07895,1.83465,,,1.83465,1.6516500000000005,,,1.6516500000000005,1.55075,,,1.55075,0.19335,,,0.19335
-3,4.0,Be,pw-lda,NAO/really_tight,-8.917602919009345e-19,-8.917602919009345e-19,-3.239825431984512e-19,-3.239825431984512e-19,1.4200216090759526e-19,1.5207023038289122e-18,1.5587736561425279e-19,1.514385352863264e-18,1.17185,,1.78025,1.78025,1.12675,1.3820500000000002,,1.3820500000000002,1.08075,,,1.08075,1.03845,,,1.03845,1.00795,,,1.00795
-4,5.0,B,pw-lda,NAO/really_tight,-1.498365188831885e-18,-5.893798960807296e-19,-5.893798960807296e-19,-5.893798960807296e-19,-5.193916670841887e-21,1.3428110178904604e-18,1.24841602292736e-20,1.3175130940526016e-18,0.8177500000000001,,0.90385,0.90385,0.8129500000000001,0.8661500000000001,,0.8661500000000001,0.80355,0.82555,,0.82555,0.78925,0.77835,,0.77835,0.77185,0.72695,,0.77185
-5,6.0,C,pw-lda,NAO/really_tight,-2.183383813938029e-18,-8.657473522856256e-19,-8.657473522856256e-19,-8.657473522856256e-19,-1.482391334114059e-19,1.7653948890831176e-18,-1.293965904256704e-19,1.740351536931034e-18,0.65105,,0.6546500000000001,0.6545500000000001,0.64825,0.64615,,0.64615,0.64335,0.63005,,0.63005,0.63585,0.60655,,0.60655,0.62665,0.57845,,0.57845
-6,7.0,N,pw-lda,NAO/really_tight,-1.15929494839536e-18,-1.15929494839536e-18,-1.15929494839536e-18,-1.15929494839536e-18,-3.1420296429072384e-19,2.2050434791365178e-18,-2.921200567406016e-19,2.1808219335213696e-18,0.54595,,0.52415,0.52415,0.54285,0.5205500000000001,,0.5205500000000001,0.5376500000000001,0.51085,,0.51085,0.5306500000000001,0.49565,,0.49565,0.5226500000000001,0.47745,,0.47745
-7,8.0,O,pw-lda,NAO/really_tight,-1.4734529445550655e-18,-1.4734529445550655e-18,5.072395050855552e-19,-1.4734529445550655e-18,-5.049288735204404e-19,2.6623039378554974e-18,-4.791181010372735e-19,2.6384003720686084e-18,0.46755,,0.44135,0.44145,0.46565,0.43795,,0.43795,0.46235,0.43025,,0.43015,0.45785,0.41915,,0.41915,0.45275,0.40675,,0.40665
-8,9.0,F,pw-lda,NAO/really_tight,-1.809616836601459e-18,-1.809616836601459e-18,3.1191815324382717e-19,-1.809616836601459e-18,-7.181050822168938e-19,3.1310886780503287e-18,-6.834452876645184e-19,3.1118451656916287e-18,0.40935,,0.38405,0.38405,0.40795,0.37905,,0.37905,0.40575,0.37185,,0.37185,0.40305,0.36415,,0.36415,0.39995,0.35685,,0.35675
-9,10.0,Ne,pw-lda,NAO/really_tight,-2.168334568938854e-18,-2.168334568938854e-18,4.388730264993984e-19,4.388730264993984e-19,2.9955327618559336e-19,3.6319049293695104e-18,2.8927298888544e-19,3.609727959311712e-18,2.43895,,,2.43895,2.35885,,,2.35885,0.36165,0.32765,,0.32765,0.35955000000000004,0.32345,,0.32345,0.35725,0.31975000000000003,,0.31975000000000003
-10,11.0,Na,pw-lda,NAO/really_tight,-4.410183409946496e-19,-4.410183409946496e-19,-4.410183409946496e-19,-4.410183409946496e-19,-7.371596928250643e-20,8.279546522763539e-19,-7.168779072107519e-20,8.342918186894592e-19,2.07295,,,2.07295,1.86685,,,1.86685,1.7171500000000002,,,1.7171500000000002,1.6202500000000002,,,1.6202500000000002,0.32225000000000004,0.28545,,0.28545
-11,12.0,Mg,pw-lda,NAO/really_tight,-7.641116761685568e-19,-7.641116761685568e-19,-1.797930560329344e-19,-1.797930560329344e-19,1.2923161317756292e-19,1.2916734211871569e-18,1.3657434168685438e-19,1.2872976451609342e-18,1.4146500000000002,,2.32065,2.32065,1.3736500000000005,2.09205,,2.09205,1.33075,,,1.33075,1.28275,,,1.28275,1.2490500000000002,,,1.2490500000000002
-12,13.0,Al,pw-lda,NAO/really_tight,-1.233922733215603e-18,-4.218915564955392e-19,-4.218915564955392e-19,-4.218915564955392e-19,4.3217942417166367e-20,9.340468499554002e-19,4.869815838921599e-20,9.230347795389503e-19,1.1345500000000002,,1.6184500000000002,1.6184500000000002,1.1141500000000002,1.50385,,1.50385,1.09265,1.39745,,1.39745,1.07025,1.3094500000000002,,1.3094500000000002,1.0478500000000002,1.2409500000000002,,1.0478500000000002
-13,14.0,Si,pw-lda,NAO/really_tight,-1.7324848497229055e-18,-6.562627591160257e-19,-6.562627591160257e-19,-6.562627591160257e-19,-1.1907464461092328e-19,1.2536001247766077e-18,-1.12945440883296e-19,1.2429974615958144e-18,0.95935,,1.2677500000000002,1.26785,0.94965,1.1961500000000005,,1.1961500000000005,0.93855,1.13705,,1.13705,0.92635,1.09045,,1.09045,0.91355,1.05465,,1.05465
-14,15.0,P,pw-lda,NAO/really_tight,-8.922313318274498e-19,-8.922313318274498e-19,-8.922313318274498e-19,-8.922313318274498e-19,-2.6509663618665676e-19,1.575243626774194e-18,-2.6019828974778237e-19,1.5661805186604861e-18,0.8421500000000001,,1.0439500000000002,1.04405,0.83555,1.00195,,1.00195,0.82825,0.96685,,0.96685,0.82035,0.93785,,0.93775,0.8119500000000001,0.91405,,0.91405
-15,16.0,S,pw-lda,NAO/really_tight,-1.136968617184512e-18,-1.136968617184512e-18,7.262009729671871e-19,-1.136968617184512e-18,-4.31151794497907e-19,1.9022901642107387e-18,-4.267060972410432e-19,1.893854476793261e-18,0.7533500000000001,,0.8974500000000001,0.8974500000000001,0.74885,0.86975,,0.86975,0.74375,0.84575,,0.84565,0.7381500000000001,0.82525,,0.82525,0.7321500000000001,0.80825,,0.80815
-16,17.0,Cl,pw-lda,NAO/really_tight,-1.3934770941745922e-18,-1.3934770941745922e-18,7.711804794195264e-19,-1.3934770941745922e-18,-6.082678377020256e-19,2.2391244454074853e-18,-6.054721580600449e-19,2.2315580605722438e-18,0.68335,,0.78925,0.78935,0.68005,0.7704500000000001,,0.77035,0.67625,0.75385,,0.75385,0.67195,0.73945,,0.73945,0.66745,0.72705,,0.72705
-17,18.0,Ar,pw-lda,NAO/really_tight,-1.6635528027896062e-18,-1.6635528027896062e-18,6.958541455926143e-19,6.958541455926143e-19,3.1513402613549597e-19,2.599230635220209e-18,3.084382256234496e-19,2.5890885800336256e-18,2.44545,,,2.44545,2.40405,,,2.40405,0.62075,0.68125,,0.68125,0.61855,0.67495,,0.67495,0.6162500000000001,0.6698500000000001,,0.6698500000000001
-18,19.0,K,pw-lda,NAO/really_tight,-3.8120748556356477e-19,-3.8120748556356477e-19,-3.8120748556356477e-19,-3.8120748556356477e-19,-6.081320756730651e-20,7.064458035820504e-19,-6.009123633972481e-20,7.120825925846976e-19,2.47265,,,2.47265,2.25255,,,2.25255,2.12985,,,2.12985,2.06215,,,2.06215,0.56925,0.60985,,0.60985
-19,20.0,Ca,pw-lda,NAO/really_tight,-6.1160368798784635e-19,-6.1160368798784635e-19,-3.312724468230912e-19,-3.312724468230912e-19,1.8655921452876818e-19,1.0301911509400777e-18,2.3094895335845763e-19,1.0282144703412286e-18,1.98565,0.68135,,2.00675,1.90255,,0.69915,0.69915,1.76205,,,1.76205,1.69545,,,1.69545,1.6439500000000002,,,1.6439500000000002
-20,21.0,Sc,pw-lda,NAO/really_tight,-6.618094945772353e-19,-5.192109687961728e-19,-5.192109687961728e-19,-5.192109687961728e-19,1.5108834914330273e-19,1.1172521708055912e-18,1.7173250545368962e-19,1.1434958847376513e-18,1.84465,0.63405,,0.63405,1.7405500000000005,,0.6031500000000001,0.6031500000000001,1.62685,,0.58055,0.58055,1.55675,,0.57245,0.57245,1.5253500000000002,,0.57275,1.5253500000000002
-21,22.0,Ti,pw-lda,NAO/really_tight,-7.168122179692992e-19,-7.168122179692992e-19,-6.933291152382335e-19,-7.168122179692992e-19,4.1558607824202587e-20,1.166224306203802e-18,5.940550474602241e-20,1.1680684675708607e-18,1.74565,0.5507500000000001,,0.5507500000000001,1.63525,,0.53215,0.53225,1.5271500000000002,,0.51705,0.51705,1.4873500000000002,,0.51735,0.51735,1.45405,,0.51805,0.51805
-22,23.0,V,pw-lda,NAO/really_tight,-7.251803864597376e-19,-7.251803864597376e-19,-7.158461054669569e-19,-7.251803864597376e-19,-4.1307485866036286e-20,1.186645079037688e-18,-3.5464179501407996e-20,1.1875957962251713e-18,1.6661500000000002,0.49185,,0.49195,1.5515500000000002,,0.47995,0.48005,1.46605,,0.47345,0.47345,1.4265500000000002,,0.47445,0.47445,1.39095,,0.47545,0.47535
-23,24.0,Cr,pw-lda,NAO/really_tight,-7.291970432480831e-19,-7.291970432480831e-19,-7.2413736947959685e-19,-7.291970432480831e-19,-1.0409301611204453e-19,1.2058583570423803e-18,-1.2900565933019518e-19,1.2070125746926464e-18,1.59295,0.44655,,0.44655,1.4791500000000002,,0.43895,0.43885,1.41345,,0.43705,0.43705,1.3723500000000002,,0.43795,0.43785,1.3342500000000002,,0.43865,0.43865
-24,25.0,Mn,pw-lda,NAO/really_tight,-7.235477684831423e-19,-7.253502171815425e-19,2.6793199629638396e-19,-7.253502171815425e-19,-1.1483509926062533e-19,1.2247441885961931e-18,-1.830775181055744e-19,1.2273506047170814e-18,1.4628500000000002,0.41135,,0.41145,1.3926500000000002,,0.40585,0.40585,1.35885,,0.40605,0.40605,1.32845,,0.40675,0.40675,1.2908500000000005,,0.40645,0.40645
-25,26.0,Fe,pw-lda,NAO/really_tight,-7.327586818761215e-19,-7.340163905234495e-19,-9.218764058421118e-20,-7.340163905234495e-19,-1.8224377743394482e-19,1.241845522240572e-18,-2.383365897569664e-19,1.233579867418752e-18,1.4631500000000002,0.37835,,0.37835,1.3697500000000002,,0.37795,0.37795,1.3235500000000002,,0.38005,0.38015,1.2813500000000002,,0.38285,0.38275,1.2288500000000002,,0.38405,0.38405
-26,27.0,Co,pw-lda,NAO/really_tight,-7.351763663969089e-19,-7.393003690188479e-19,2.5219862188012796e-20,-7.393003690188479e-19,-1.9477117079859978e-19,1.2741978950265874e-18,-2.3047470907870076e-19,1.24933727448432e-18,1.4129500000000002,0.35525,,0.35525,1.3296500000000002,,0.35525,0.35525,1.2831500000000002,,0.35705000000000003,0.35705000000000003,1.23985,,0.35925,0.35915,1.18115,,0.35925,0.35935
-27,28.0,Ni,pw-lda,NAO/really_tight,-7.432449278592574e-19,-7.432449278592574e-19,-7.356826542090816e-19,-7.432449278592574e-19,-1.9515606649613044e-19,1.311503382419159e-18,-2.212093216806144e-19,1.2655625171231614e-18,1.37075,0.33405,,0.33405,1.2928500000000005,,0.33445,1.2928500000000005,1.24565,,0.33585000000000004,0.33585000000000004,1.2008500000000002,,0.33765,0.33765,1.1383500000000002,,0.33765,0.33765
-28,29.0,Cu,pw-lda,NAO/really_tight,-7.721738289244224e-19,-7.721738289244224e-19,-7.721738289244224e-19,-7.721738289244224e-19,-2.271992800777647e-19,1.3849583066626654e-18,-2.4876515738175356e-19,1.3752987982349951e-18,1.3413500000000005,0.31785,,0.31785,1.2473500000000002,,0.31715,1.2473500000000002,1.1950500000000002,,0.31735,1.1950500000000002,1.15295,,0.31685,1.15295,1.1245500000000002,,0.31625000000000003,0.31625000000000003
-29,30.0,Zn,pw-lda,NAO/really_tight,-9.926910103048514e-19,-9.926910103048514e-19,-1.426033323109248e-19,-1.426033323109248e-19,2.392764698217238e-19,1.6371102907838826e-18,2.454246191273856e-19,1.6318777709963903e-18,1.1500500000000002,0.29825,1.81675,1.81675,1.12495,1.7027500000000002,0.29825,1.7027500000000002,1.0998500000000002,,0.29825,1.0998500000000002,1.0694500000000002,,0.29805,1.0694500000000002,1.04655,,0.29765,1.04655
-30,31.0,Ga,pw-lda,NAO/really_tight,-1.4489588683762753e-18,-4.1506948844417287e-19,-4.1506948844417287e-19,-4.1506948844417287e-19,5.394726070234783e-20,9.416485791266837e-19,6.053343708706561e-20,9.29590886271264e-19,1.0216500000000002,0.28105,1.57485,1.57485,1.01015,1.44555,0.28105,1.44555,0.99695,1.33675,0.28105,1.33675,0.98255,1.2550500000000002,0.28105,1.2550500000000002,0.96755,1.19725,0.28095000000000003,0.96755
-31,32.0,Ge,pw-lda,NAO/really_tight,-1.901354265555225e-18,-6.361586468782271e-19,-6.361586468782271e-19,-6.361586468782271e-19,-1.0849305133546949e-19,1.2220220376475179e-18,-1.0256974508699519e-19,1.2116845217188991e-18,0.92895,0.26545,1.2976500000000002,1.2976500000000002,0.92285,1.22415,0.26545,1.22405,0.91605,1.1645500000000002,0.26545,1.1645500000000002,0.90865,1.1182500000000002,0.26545,1.1182500000000002,0.90095,1.0832500000000005,0.26535000000000003,1.0832500000000005
-32,33.0,As,pw-lda,NAO/really_tight,-8.500412148719231e-19,-8.500412148719231e-19,-8.500412148719231e-19,-8.500412148719231e-19,-2.65428734713983e-19,1.493298401399554e-18,-2.600380720857024e-19,1.4843205085739519e-18,0.86005,0.25145,1.12295,1.12295,0.85545,1.0795500000000002,0.25145,1.0794500000000002,0.8500500000000001,1.0437500000000002,0.25145,1.0437500000000002,0.84385,1.0150500000000002,0.25145,1.0150500000000002,0.8370500000000001,0.99245,0.25145,0.99245
-33,34.0,Se,pw-lda,NAO/really_tight,-1.06360494971808e-18,-1.06360494971808e-18,8.255743756956864e-19,-1.06360494971808e-18,-4.2236571906612415e-19,1.7628288075970387e-18,-4.1789252365002245e-19,1.7549874203620413e-18,0.80205,0.23885,1.00375,1.00375,0.7987500000000001,0.97575,0.23885,0.97575,0.7946500000000001,0.95205,0.23885,0.95205,0.78995,0.93245,0.23875,0.93245,0.78485,0.91635,0.23875,0.91625
-34,35.0,Br,pw-lda,NAO/really_tight,-1.280810432023315e-18,-1.280810432023315e-18,9.033440288693185e-19,-1.280810432023315e-18,-5.821603071817533e-19,2.0345251435006314e-18,-5.7976202982606715e-19,2.0280399731385024e-18,0.75295,0.22735,0.91525,0.91525,0.7502500000000001,0.8956500000000001,0.22735,0.8956500000000001,0.74705,0.87875,0.22735,0.87875,0.7433500000000001,0.8643500000000001,0.22735,0.8643500000000001,0.7393500000000001,0.8522500000000001,0.22735,0.8521500000000001
-35,36.0,Kr,pw-lda,NAO/really_tight,-1.5037805458101887e-18,-1.5037805458101887e-18,6.319224918928321e-19,6.319224918928321e-19,3.0020285033706045e-19,2.313458344573813e-18,2.953900992236544e-19,2.307501232398164e-18,2.50825,,,2.50825,2.46155,,,2.46155,0.70555,0.81805,0.21695,0.81805,0.70345,0.8098500000000001,0.21695,0.8098500000000001,0.70125,0.8028500000000001,0.21695,0.8028500000000001
-36,37.0,Rb,pw-lda,NAO/really_tight,-3.693273459203328e-19,-3.693273459203328e-19,-3.693273459203328e-19,-3.693273459203328e-19,-6.293916296464928e-20,6.849709122858219e-19,-6.201705263792639e-20,6.887757292819201e-19,2.59365,,,2.59365,2.36215,,,2.36215,2.24005,,,2.24005,2.17375,,,2.17375,0.66455,0.75305,0.20745,0.75305
-37,38.0,Sr,pw-lda,NAO/really_tight,-5.805855486091585e-19,-5.805855486091585e-19,-1.9677292386017281e-19,-1.9677292386017281e-19,1.609925772363905e-19,9.679558385939186e-19,1.7994686498853121e-19,9.6603239351136e-19,2.10075,1.46965,,2.24425,2.01765,,1.2572500000000002,1.2572500000000002,1.91425,,,1.91425,1.8453500000000005,,,1.8453500000000005,1.7931500000000002,,,1.7931500000000002
-38,39.0,Y,pw-lda,NAO/really_tight,-6.429791127529728e-19,-3.8538596219061117e-19,-3.8538596219061117e-19,-3.8538596219061117e-19,1.5144148008720747e-19,1.0150747154589207e-18,1.6202331513164158e-19,9.980631085143935e-19,1.94865,1.0817500000000002,,1.0817500000000002,1.85415,,1.0070500000000002,1.0070500000000002,1.76185,,0.95715,0.95715,1.6799500000000005,,0.92235,0.92235,1.6216500000000005,,0.90205,1.6216500000000005
-39,40.0,Zr,pw-lda,NAO/really_tight,-7.112782999210559e-19,-5.727493027568256e-19,-5.727493027568256e-19,-5.727493027568256e-19,1.7391891576456998e-20,1.1664904998378674e-18,2.6987063000755203e-20,1.2204724604839871e-18,1.83265,0.90785,,0.90785,1.7382500000000003,,0.87675,0.87675,1.6526500000000002,,0.85245,0.85245,1.5854500000000002,,0.8351500000000001,0.8351500000000001,1.5634500000000002,,0.83445,0.83445
-40,41.0,Nb,pw-lda,NAO/really_tight,-7.573152429431232e-19,-7.573152429431232e-19,-7.425864332681088e-19,-7.573152429431232e-19,-1.2014703253134493e-19,1.1891613470909085e-18,-1.106495217856896e-19,1.1906126948021377e-18,1.7448500000000002,0.8119500000000001,,0.8118500000000001,1.6463500000000002,,0.79245,0.79245,1.5672500000000005,,0.77675,0.77675,1.5387500000000005,,0.7764500000000001,0.7764500000000001,1.51445,,0.7764500000000001,0.7764500000000001
-41,42.0,Mo,pw-lda,NAO/really_tight,-7.184880947146559e-19,-7.184880947146559e-19,-7.153942916598912e-19,-7.184880947146559e-19,-2.0214819438878808e-19,1.1677981002568643e-18,-2.329292436617664e-19,1.1566321308515905e-18,1.6760500000000005,0.74385,,0.74385,1.5753500000000005,,0.73075,0.73065,1.53055,,0.7292500000000001,0.7292500000000001,1.4986500000000005,,0.72995,0.72995,1.4567500000000002,,0.72455,0.72455
-42,43.0,Tc,pw-lda,NAO/really_tight,-6.740260913108353e-19,-6.740260913108353e-19,-6.709130621366206e-19,-6.740260913108353e-19,-2.1749363376182803e-19,1.1942432750976007e-18,-2.3136872363310725e-19,1.1314939796712384e-18,1.6143500000000002,0.6889500000000001,,0.6889500000000001,1.54225,,0.68635,0.68635,1.5009500000000002,,0.6867500000000001,0.6867500000000001,1.46145,,0.6867500000000001,0.6867500000000001,1.4005500000000002,,0.68025,0.68025
-43,44.0,Ru,pw-lda,NAO/really_tight,-6.300912040152577e-19,-6.300912040152577e-19,-6.205518444150143e-19,-6.300912040152577e-19,-1.8323824846229682e-19,1.2711319714516684e-18,-1.861905472797888e-19,1.2524150557728768e-18,1.5634500000000002,0.6466500000000001,,0.6466500000000001,1.5131500000000002,,0.64735,0.64735,1.4691500000000002,,0.64795,0.64795,1.4141500000000002,,0.64485,0.64485,1.36505,,0.63975,0.63985
-44,45.0,Rh,pw-lda,NAO/really_tight,-6.015836754013632e-19,-6.015836754013632e-19,-5.726964309283392e-19,-6.015836754013632e-19,-1.2772122638118915e-19,1.3830420217150918e-18,-1.3552812035347199e-19,1.3743599227352063e-18,1.55225,0.61215,,0.6122500000000001,1.4953500000000002,,0.61295,0.61305,1.4399500000000005,,0.6133500000000001,0.6133500000000001,1.3681500000000002,,0.60895,0.60895,1.31875,,0.60485,0.60485
-45,46.0,Pd,pw-lda,NAO/really_tight,-6.978216184829568e-19,-6.978216184829568e-19,-5.906888743799232e-19,-5.906888743799232e-19,-1.1184876700762247e-19,1.4959073697804347e-18,-1.0569719385079679e-19,1.482465188047066e-18,1.54225,0.58225,,1.54225,1.4712500000000002,,0.58195,1.4712500000000002,1.4021500000000002,,0.5809500000000001,0.5809500000000001,1.32845,,0.57745,0.57745,1.2757500000000002,,0.57425,0.57425
-46,47.0,Ag,pw-lda,NAO/really_tight,-7.475563851458302e-19,-7.475563851458302e-19,-7.475563851458302e-19,-7.475563851458302e-19,-2.2562839715967867e-19,1.3172532370318478e-18,-2.2244940638511363e-19,1.309396467291629e-18,1.44525,0.54965,,1.44525,1.37285,,0.54925,1.37285,1.3160500000000002,,0.54865,1.3160500000000002,1.27255,,0.5478500000000001,1.27255,1.24035,,0.5468500000000001,0.5468500000000001
-47,48.0,Cd,pw-lda,NAO/really_tight,-9.487016490041664e-19,-9.487016490041664e-19,-1.628548447978368e-19,-1.628548447978368e-19,2.1703960896043845e-19,1.5422862653699726e-18,2.2237891061379837e-19,1.538946720460128e-18,1.2810500000000002,0.51935,1.90915,1.90915,1.2551500000000002,1.8152500000000005,0.51925,1.8152500000000005,1.2292500000000002,,0.51915,1.2292500000000002,1.1986500000000002,,0.5185500000000001,1.1986500000000002,1.1742500000000002,,0.51775,1.1742500000000002
-48,49.0,In,pw-lda,NAO/really_tight,-1.3356529377532992e-18,-4.046649534686977e-19,-4.046649534686977e-19,-4.046649534686977e-19,3.878233534946359e-20,8.912821543291055e-19,4.42232790873216e-20,8.814631027590528e-19,1.1605500000000002,0.49295,1.6889500000000002,1.6889500000000002,1.1486500000000002,1.5891500000000005,0.49295,1.5891500000000005,1.1361500000000002,1.5016500000000002,0.49285,1.5016500000000002,1.12325,1.42915,0.49275,1.42915,1.1103500000000002,1.3705500000000002,0.49255,1.1103500000000002
-49,50.0,Sn,pw-lda,NAO/really_tight,-1.7150099093198398e-18,-6.026042619088128e-19,-6.026042619088128e-19,-6.026042619088128e-19,-1.1897021778465415e-19,1.1328553170924615e-18,-1.1390194032591358e-19,1.1246446746173185e-18,1.07685,0.46945,1.4763500000000005,1.4765500000000005,1.0692500000000005,1.4041500000000002,0.46935,1.4041500000000002,1.06085,1.34685,0.46935,1.34685,1.0514500000000002,1.30265,0.46925,1.30265,1.0418500000000002,1.2692500000000002,0.46915,1.2692500000000002
-50,51.0,Sb,pw-lda,NAO/really_tight,-7.898458370518463e-19,-7.898458370518463e-19,-7.898458370518463e-19,-7.898458370518463e-19,-2.5550796575466897e-19,1.3633040709299975e-18,-2.5209287822315523e-19,1.3569955325189759e-18,1.00985,0.44825,1.31455,1.31455,1.00415,1.2695500000000002,0.44825,1.2694500000000002,0.99805,1.23185,0.44825,1.23195,0.99145,1.2010500000000002,0.44815,1.2010500000000002,0.98455,1.17555,0.44815,1.17555
-51,52.0,Te,pw-lda,NAO/really_tight,-9.738061544754818e-19,-9.738061544754818e-19,7.50924160402752e-19,-9.738061544754818e-19,-4.033079419107704e-19,1.5871131484699129e-18,-4.003006243536384e-19,1.5814909184488511e-18,0.95265,0.42925,1.19395,1.19395,0.94885,1.1664500000000002,0.42925,1.1664500000000002,0.94435,1.1424500000000002,0.42925,1.1425500000000002,0.93935,1.1218500000000002,0.42915,1.1220500000000002,0.93395,1.10455,0.42915,1.1044500000000002
-52,53.0,I,pw-lda,NAO/really_tight,-1.1568468225187776e-18,-1.1568468225187776e-18,7.53671893307424e-19,-1.1568468225187776e-18,-5.461568718662311e-19,1.808287590775641e-18,-5.452239084114817e-19,1.8038457964133374e-18,0.90395,0.41195,1.10895,1.10885,0.90095,1.0875500000000002,0.41195,1.0877500000000002,0.8974500000000001,1.0692500000000005,0.41195,1.0693500000000002,0.8934500000000001,1.0535500000000002,0.41185,1.0536500000000002,0.88915,1.04045,0.41185,1.04045
-53,54.0,Xe,pw-lda,NAO/really_tight,-1.3416947457903359e-18,-1.3416947457903359e-18,2.1342114112690557e-19,2.1342114112690557e-19,2.984945247119946e-19,2.03489945201586e-18,2.9533081868868483e-19,2.0312347133203773e-18,2.69635,,,2.69635,2.63875,,,2.63875,0.85585,1.0075500000000002,0.39605,1.0075500000000002,0.85395,0.99885,0.39605,0.99885,0.85195,0.99145,0.39605,0.99145
-54,55.0,Cs,pw-lda,NAO/really_tight,-3.4345219349441283e-19,-3.4345219349441283e-19,-3.4345219349441283e-19,-3.4345219349441283e-19,-5.814598562942295e-20,6.386487177383433e-19,-5.778890853563521e-20,6.407344633072321e-19,2.84415,,,2.84415,2.60325,,,2.60325,2.45905,,,2.45905,2.37465,,,2.37465,0.81365,0.93825,0.38155,0.93825
-55,56.0,Ba,pw-lda,NAO/really_tight,-5.312721543975552e-19,-5.312721543975552e-19,-3.221704814403264e-19,-3.221704814403264e-19,1.5989677814652307e-19,8.842916494546515e-19,1.668843189991488e-19,8.831405816810305e-19,2.58285,,,1.2818500000000002,2.30975,,,1.2817500000000002,2.14815,,,2.14815,2.08475,,,2.08475,2.03905,,,2.03905
-56,57.0,La,pw-lda,NAO/really_tight,-5.422855164889344e-19,-4.12304131596672e-19,-4.12304131596672e-19,-4.12304131596672e-19,7.882460636236034e-20,9.30428231851623e-19,8.555302719747841e-20,9.34813982055072e-19,2.19045,1.3100500000000002,,1.3100500000000002,2.10655,,1.2551500000000002,1.2551500000000002,2.02335,,1.21195,1.21195,1.94695,,1.17735,0.39875,1.90515,,1.16345,1.90515
-57,58.0,Ce,pw-lda,NAO/really_tight,-5.767595508386879e-19,-4.074847843213056e-19,-4.074847843213056e-19,-4.074847843213056e-19,8.971194124589623e-20,9.46870088764125e-19,9.61418124843456e-20,1.021435661058624e-18,2.11085,1.3201500000000002,,1.32025,2.05835,,1.2547500000000005,1.2546500000000005,2.00015,,1.2030500000000002,0.38085,1.93105,,1.1567500000000002,0.38085,1.89425,,1.14285,0.38195
-58,59.0,Pr,pw-lda,NAO/really_tight,-5.341592766682367e-19,-3.2897652772548483e-19,-3.2897652772548483e-19,-3.2897652772548483e-19,1.6141533716243283e-19,9.21667770401125e-19,1.658396998423872e-19,9.698712086947969e-19,2.15115,,,0.36285,2.06855,,,0.36365,1.98575,,,0.36455,1.9039500000000005,,,0.36365,1.86075,,,0.36465
-59,60.0,Nd,pw-lda,NAO/really_tight,-5.3238246279576965e-19,-2.93094180126048e-19,-2.93094180126048e-19,-2.93094180126048e-19,2.0940424400241501e-19,9.370070093590043e-19,2.12200282541856e-19,9.7468414726368e-19,2.07295,,,0.34895000000000004,2.02245,,,0.34965,1.96485,,,0.35025,1.8936500000000005,,,0.34925,1.85445,,,0.34995000000000004
-60,61.0,Pm,pw-lda,NAO/really_tight,-5.395506009972288e-19,-3.264466908412417e-19,-3.264466908412417e-19,-3.264466908412417e-19,2.3293454686239054e-19,9.48848280211791e-19,2.3592210958942076e-19,9.717794010501694e-19,2.11635,,,0.33605,2.03365,,,0.33655,1.94135,,,0.33665,1.86045,,,0.33595,1.81535,,,0.33655
-61,62.0,Sm,pw-lda,NAO/really_tight,-5.4910598236368e-19,-3.812523465089472e-19,-3.812523465089472e-19,-3.812523465089472e-19,2.5637573666236384e-19,9.611084561539645e-19,2.669658837940416e-19,9.759466624408704e-19,2.09625,,,0.32415,2.01495,,,0.32465,1.9118500000000005,,,0.32435,1.83775,,,0.32395,1.7918500000000002,,,0.32445
-62,63.0,Eu,pw-lda,NAO/really_tight,-4.2581849139312005e-19,-4.2581849139312005e-19,-4.2581849139312005e-19,-4.2581849139312005e-19,2.707607032049718e-19,9.712283324082654e-19,2.911443311785344e-19,9.805849637580864e-19,2.12645,,,0.31325000000000003,2.01385,,,0.31365,1.8854500000000003,,,0.31305,1.81745,,,0.31295,1.7754500000000002,,,0.31335
-63,64.0,Gd,pw-lda,NAO/really_tight,-3.0545497275552003e-19,-3.0545497275552003e-19,-1.6545677963001598e-19,-3.0545497275552003e-19,3.721493397147957e-19,9.782948285219321e-19,3.7861997032097285e-19,1.0068382298665151e-18,1.9301500000000005,1.3960500000000002,,0.30315000000000003,1.89805,,1.3116500000000002,0.30355,1.8492500000000005,,1.1908500000000002,0.30345,1.7989500000000005,,1.10885,0.30295,1.7697500000000002,,1.0832500000000005,0.30345
-64,65.0,Tb,pw-lda,NAO/really_tight,-4.827806767924224e-19,-4.827806767924224e-19,-1.89473407175808e-19,-4.827806767924224e-19,2.9830460268777384e-19,9.934987316325606e-19,3.4160969038049277e-19,9.989859622479743e-19,2.08985,,,0.29385,1.9723500000000005,,,0.29415,1.83225,,,0.29345,1.77235,,,0.29345,1.7328500000000002,,,0.29375
-65,66.0,Dy,pw-lda,NAO/really_tight,-4.986374188084799e-19,-4.986374188084799e-19,-1.7006143523819518e-19,-4.986374188084799e-19,3.0825764430801874e-19,1.0059434142266127e-18,3.618099332155392e-19,1.0109157693664512e-18,2.06605,,,0.28515,1.94865,,,0.28535,1.80655,,,0.28475,1.74985,,,0.28475,1.7121500000000005,,,0.28495
-66,67.0,Ho,pw-lda,NAO/really_tight,-5.06239746874176e-19,-5.06239746874176e-19,-1.496224680866496e-19,-5.06239746874176e-19,3.193875487071172e-19,1.0192261153028939e-18,3.814654359995136e-19,1.025306519774477e-18,2.02785,,,0.27705,1.92855,,,0.27715,1.7813500000000002,,,0.27665,1.7203500000000005,,,0.27665,1.67935,,,0.27685
-67,68.0,Er,pw-lda,NAO/really_tight,-5.089970928385728e-19,-5.089970928385728e-19,-1.303418746319424e-19,-5.089970928385728e-19,3.228648007126828e-19,1.0342438454791527e-18,3.983059144607424e-19,1.0423264420172351e-18,1.98155,,,0.26945,1.89525,,,0.26955,1.7573500000000002,,,0.26905,1.7050500000000002,,,0.26905,1.67135,,,0.26915
-68,69.0,Tm,pw-lda,NAO/really_tight,-5.047272921441407e-19,-5.047272921441407e-19,-1.102393645707648e-19,-5.047272921441407e-19,3.431601967937228e-19,1.049899578436189e-18,3.8883865280843523e-19,1.061417978630688e-18,1.97935,,,0.26225,1.8614500000000005,,,0.26225,1.73365,,,0.26195,1.68315,,,1.68315,1.6519500000000005,,,0.26205
-69,70.0,Yb,pw-lda,NAO/really_tight,-4.940808284989249e-19,-4.940808284989249e-19,-8.958891010527359e-20,-8.958891010527359e-20,2.837429801423527e-19,1.0690552181208372e-18,2.86493212448352e-19,1.0876087598509056e-18,1.84985,,,2.14575,1.77205,,,2.14525,1.7103500000000005,,,0.25525000000000003,1.6521500000000002,,,1.6521500000000002,1.61285,,,1.61285
-70,71.0,Lu,pw-lda,NAO/really_tight,-7.403690208249215e-19,-2.7290355035072643e-19,-2.7290355035072643e-19,-2.7290355035072643e-19,2.290373323341045e-19,8.800182759059586e-19,2.4026721258503036e-19,8.6014454064268795e-19,1.7516500000000002,1.1139500000000002,,1.1139500000000002,1.67125,,1.03395,1.03395,1.6054500000000005,,0.98415,0.98415,1.5532500000000002,,0.95125,0.95125,1.51425,,0.92955,1.51425
-71,72.0,Hf,pw-lda,NAO/really_tight,-8.227241034872832e-19,-4.37370184829088e-19,-4.37370184829088e-19,-4.37370184829088e-19,1.3569050096377617e-19,1.082032912823966e-18,1.4350856210167682e-19,1.0679596657734144e-18,1.67165,0.97045,,0.97045,1.58705,,0.92965,0.92965,1.5234500000000002,,0.90095,0.90095,1.4763500000000005,,0.87955,0.87955,1.4408500000000002,,0.8633500000000001,0.8633500000000001
-72,73.0,Ta,pw-lda,NAO/really_tight,-8.851833568725505e-19,-5.915572541083968e-19,-5.915572541083968e-19,-5.915572541083968e-19,2.64461841914201e-20,1.2728380332037084e-18,3.31794756401472e-20,1.2612110054210686e-18,1.59055,0.87795,,0.87805,1.5167500000000005,,0.85765,0.85765,1.4571500000000002,,0.84085,0.84085,1.40955,,0.8270500000000001,0.8269500000000001,1.3723500000000002,,0.81535,0.81535
-73,74.0,W,pw-lda,NAO/really_tight,-9.355718115967106e-19,-7.401911792200128e-19,-7.401911792200128e-19,-7.401911792200128e-19,-8.58188122787254e-20,1.4420021694234142e-18,-7.953845616299521e-20,1.4465892491541118e-18,1.52655,0.81635,,0.81635,1.4562500000000005,,0.80395,0.80395,1.4002500000000002,,0.79325,0.79315,1.35675,,0.78395,0.78405,1.3321500000000002,,0.7796500000000001,0.7796500000000001
-74,75.0,Re,pw-lda,NAO/really_tight,-8.860901888399233e-19,-8.860901888399233e-19,-8.860901888399233e-19,-8.860901888399233e-19,-1.883781111711749e-19,1.5231948248865753e-18,-1.8304387239653762e-19,1.5495739579858943e-18,1.47585,0.76875,,0.76875,1.40505,,0.7605500000000001,0.76065,1.35085,,0.7534500000000001,0.7534500000000001,1.3171500000000005,,0.7493500000000001,0.7493500000000001,1.3016500000000002,,0.74915,0.74905
-75,76.0,Os,pw-lda,NAO/really_tight,-9.92795151785203e-19,-9.994345717017984e-19,-1.9144408441939198e-20,-9.994345717017984e-19,-3.1849553688004404e-19,1.5142827174289163e-18,-3.1361966481511683e-19,1.517259657720979e-18,1.41955,0.7322500000000001,,0.7322500000000001,1.3563500000000002,,0.72545,0.72545,1.31075,,0.7202500000000001,0.7202500000000001,1.29075,,0.7200500000000001,0.71995,1.2731500000000002,,0.71955,0.71955
-76,77.0,Ir,pw-lda,NAO/really_tight,-9.597566676876863e-19,-9.624146787015936e-19,5.9192415255456e-20,-9.624146787015936e-19,-3.8717009799990344e-19,1.505705112402703e-18,-4.401691873856257e-19,1.4906074496339712e-18,1.3757500000000005,0.70125,,0.70125,1.31495,,0.6949500000000001,0.6949500000000001,1.28865,,0.69455,0.69455,1.2668500000000005,,0.69435,0.69435,1.2371500000000002,,0.69055,0.69045
-77,78.0,Pt,pw-lda,NAO/really_tight,-9.201909160370303e-19,-9.201909160370303e-19,-9.089356252759104e-19,-9.201909160370303e-19,-3.8631004961764124e-19,1.5444926708475517e-18,-3.956927643922177e-19,1.5081576923382146e-18,1.3357500000000002,0.67235,,0.67225,1.29605,,0.67105,1.29605,1.2687500000000005,,0.67095,0.67095,1.24035,,0.6696500000000001,0.6696500000000001,1.2045500000000002,,0.66535,0.66535
-78,79.0,Au,pw-lda,NAO/really_tight,-9.700586633594303e-19,-9.700586633594303e-19,-9.700586633594303e-19,-9.700586633594303e-19,-4.059297277304605e-19,1.5680711511595704e-18,-4.0463130775966074e-19,1.5613082995566337e-18,1.30065,0.64635,,1.30065,1.2595500000000002,,0.64525,1.2595500000000002,1.2248500000000002,,0.64405,1.2248500000000002,1.19575,,0.64275,1.19575,1.17165,,0.64135,0.64135
-79,80.0,Hg,pw-lda,NAO/really_tight,-1.1383272629589504e-18,-1.1383272629589504e-18,-1.5039952374773762e-19,-1.5039952374773762e-19,2.416518937385806e-19,1.7766972179956413e-18,2.4696911738983676e-19,1.774548394725389e-18,1.2001500000000005,0.61655,1.92145,1.92145,1.18335,1.81975,0.6163500000000001,1.81975,1.16535,,0.61615,1.16535,1.14105,,0.61505,1.14105,1.12115,,0.61375,1.12115
-80,81.0,Tl,pw-lda,NAO/really_tight,-1.5472059409403519e-18,-3.8177946261719038e-19,-3.8177946261719038e-19,-3.8177946261719038e-19,5.673111948280724e-20,8.60899261960289e-19,6.201865481454719e-20,8.515825087811328e-19,1.11145,0.59095,1.7274500000000002,1.7274500000000002,1.1043500000000002,1.6263500000000002,0.59085,1.6263500000000002,1.0963500000000002,1.5377500000000002,0.59075,1.5377500000000002,1.0880500000000002,1.4644500000000005,0.59045,1.4644500000000005,1.0792500000000005,1.4045500000000002,0.5900500000000001,1.0792500000000005
-81,82.0,Pb,pw-lda,NAO/really_tight,-1.951742720279386e-18,-5.7289349865269755e-19,-5.7289349865269755e-19,-5.7289349865269755e-19,-9.65821547183089e-20,1.0897337907774356e-18,-9.21267578726208e-20,1.082222242051776e-18,1.0475500000000002,0.56805,1.51985,1.51985,1.0430500000000005,1.45575,0.5679500000000001,1.45565,1.03805,1.4008500000000002,0.5678500000000001,1.4008500000000002,1.03255,1.35525,0.56765,1.35525,1.02675,1.31825,0.56745,1.31825
-82,83.0,Bi,pw-lda,NAO/really_tight,-7.5164674205873295e-19,-7.5164674205873295e-19,-7.5164674205873295e-19,-7.5164674205873295e-19,-2.4391596155622946e-19,1.3020908783846468e-18,-2.400332947983936e-19,1.2954447132777023e-18,0.99385,0.54735,1.38145,1.3815500000000005,0.99095,1.33505,0.54725,1.33515,0.98775,1.2972500000000002,0.54725,1.2971500000000002,0.98405,1.2667500000000005,0.54715,1.2667500000000005,0.98025,1.2426500000000005,0.54695,1.2426500000000005
-83,84.0,Po,pw-lda,NAO/really_tight,-9.236259827120255e-19,-9.236259827120255e-19,7.347966505377793e-19,-9.236259827120255e-19,-3.7767064862337024e-19,1.508790183597633e-18,-3.750198794540352e-19,1.5036363499143168e-18,0.94905,0.52845,1.2693500000000002,1.2693500000000002,0.94665,1.24015,0.52845,1.24025,0.94365,1.2149500000000002,0.52845,1.2148500000000002,0.94025,1.19325,0.52835,1.19335,0.93645,1.17505,0.52825,1.17505
-84,85.0,At,pw-lda,NAO/really_tight,-1.0927869946893312e-18,-1.0927869946893312e-18,7.4654541169810555e-19,-1.0927869946893312e-18,-5.11814920997307e-19,1.7095362010145647e-18,-5.114131751827393e-19,1.7057044675062337e-18,0.90875,0.51135,1.18975,1.18985,0.90675,1.1668500000000002,0.51125,1.1668500000000002,0.90445,1.14715,0.51125,1.14715,0.90165,1.1303500000000002,0.51115,1.1303500000000002,0.8985500000000001,1.1161500000000002,0.51105,1.1161500000000002
-85,86.0,Rn,pw-lda,NAO/really_tight,-1.2615506668646783e-18,-1.2615506668646783e-18,2.3038498718793603e-19,2.3038498718793603e-19,2.626320440948473e-19,1.9092965113985213e-18,2.608631930454144e-19,1.9072743081690814e-18,2.62245,,,2.62245,2.56725,,,2.56725,0.86905,1.0895500000000002,0.49545,1.0895500000000002,0.86765,1.07715,0.49535,1.07715,0.86605,1.06675,0.49525,1.06675
-86,87.0,Fr,pw-lda,NAO/really_tight,-3.6307885709921285e-19,-3.6307885709921285e-19,-3.6307885709921285e-19,-3.6307885709921285e-19,-7.167024686427218e-20,6.70910963275589e-19,-7.109658754799999e-20,6.70735220531712e-19,2.74815,,,2.74815,2.52325,,,2.52325,2.38835,,,2.38835,2.30775,,,2.30775,0.83365,1.02215,0.48065,1.02225
-87,88.0,Ra,pw-lda,NAO/really_tight,-5.434086423001152e-19,-5.434086423001152e-19,-2.03380300244352e-19,-2.03380300244352e-19,1.6918498055015082e-19,9.010292041185155e-19,2.056617997523712e-19,8.997807880646593e-19,2.29245,,,2.65305,2.23345,,,1.50395,2.12835,,,2.12835,2.07085,,,2.07085,2.02955,,,2.02955
-88,89.0,Ac,pw-lda,NAO/really_tight,-6.418607934716543e-19,-3.674576058038592e-19,-3.674576058038592e-19,-3.674576058038592e-19,5.925063837186466e-20,8.473496702881771e-19,6.62435945635968e-20,8.348077195613568e-19,2.14695,1.5579500000000002,,1.5579500000000002,2.05035,,1.4750500000000002,1.4750500000000002,1.97135,,1.41115,1.41115,1.90945,,1.3615500000000005,1.3615500000000005,1.8611500000000003,,1.3234500000000002,1.8611500000000003
-89,90.0,Th,pw-lda,NAO/really_tight,-6.70623068168256e-19,-4.256486606713153e-19,-4.256486606713153e-19,-4.256486606713153e-19,4.395464215610221e-20,9.188039437478292e-19,4.901378718351361e-20,9.119909760917759e-19,1.9963500000000003,1.38475,,1.3845500000000002,1.93675,,1.34905,1.34915,1.88195,,1.3181500000000002,1.3181500000000002,1.8329500000000003,,1.2908500000000005,1.2908500000000005,1.79025,,1.2669500000000002,0.61755
-90,91.0,Pa,pw-lda,NAO/really_tight,-6.480580126409088e-19,-3.55394818025856e-19,-3.55394818025856e-19,-3.55394818025856e-19,1.1341532721249474e-19,8.875233357752058e-19,1.1811085830875522e-19,8.444159727562945e-19,1.9724500000000005,1.3998500000000005,,1.3997500000000005,1.92125,,1.35655,1.35655,1.87105,,1.31825,0.5891500000000001,1.8230500000000005,,1.28445,0.59175,1.7529500000000002,,1.2309500000000002,0.58675
-91,92.0,U,pw-lda,NAO/really_tight,-6.2488893652752e-19,-2.8881957290175363e-19,-2.8881957290175363e-19,-2.8881957290175363e-19,1.8635497862697207e-19,9.089995040214864e-19,1.8852972514615679e-19,8.573551511458753e-19,1.93965,1.41155,,0.56375,1.90095,,1.3660500000000002,0.5659500000000001,1.86105,,1.3251500000000005,0.56825,1.81035,,1.27645,0.56865,1.7469500000000002,,1.22375,0.56475
-92,93.0,Np,pw-lda,NAO/really_tight,-6.004477321772161e-19,-2.21869418448384e-19,-2.21869418448384e-19,-2.21869418448384e-19,2.5758570041714284e-19,9.403348423559204e-19,2.5702598003859844e-19,9.977346623071294e-19,1.92085,1.4309500000000002,,0.54455,1.88635,,1.38305,0.54645,1.84955,,1.3379500000000002,0.54845,1.7773500000000002,,1.2510500000000002,0.54495,1.7353500000000002,,1.2166500000000002,0.54465
-93,94.0,Pu,pw-lda,NAO/really_tight,-6.094775996120449e-19,-3.10197415553088e-19,-3.10197415553088e-19,-3.10197415553088e-19,2.660700107011151e-19,1.0284994655193365e-18,2.7287150681831037e-19,1.0842121454148095e-18,2.00325,,,0.52345,1.91645,,,0.52415,1.83055,,,0.52535,1.7573500000000002,,,0.52705,1.7284500000000005,,,0.52745
-94,95.0,Am,pw-lda,NAO/really_tight,-3.997094211805632e-19,-3.997094211805632e-19,-3.997094211805632e-19,-3.997094211805632e-19,3.1572152833276225e-19,1.0562084212786569e-18,3.569216923454784e-19,1.0918160756571266e-18,1.9160500000000005,,,0.50775,1.87815,,,0.50915,1.7991500000000002,,,0.50685,1.7329500000000002,,,0.50525,1.7012500000000002,,,0.50665
-95,96.0,Cm,pw-lda,NAO/really_tight,-3.4816579711280643e-19,-3.4816579711280643e-19,-1.0277001716459519e-19,-3.4816579711280643e-19,4.0641509107576183e-19,1.0412260670963762e-18,4.512674648379071e-19,1.0848930704786495e-18,1.84675,1.5332500000000002,,0.49425,1.82415,,1.4793500000000002,0.49555,1.7708500000000005,,1.3377500000000002,0.49355,1.7206500000000002,,1.24005,0.49195,1.6966500000000002,,1.2123500000000005,0.49305
-96,97.0,Bk,pw-lda,NAO/really_tight,-5.758607297544193e-19,-5.758607297544193e-19,-1.317902422971456e-19,-5.758607297544193e-19,3.002009869876489e-19,1.0550110345036838e-18,3.930251403185856e-19,1.0595402276311105e-18,1.97175,,,0.47875,1.89495,,,0.47885,1.7483500000000003,,,0.47525,1.69785,,,0.47565,1.65935,,,0.47665
-97,98.0,Cf,pw-lda,NAO/really_tight,-6.229935615851136e-19,-6.315764217427393e-19,-1.000591343222016e-19,-6.315764217427393e-19,2.5451248535985607e-19,1.0450263979691993e-18,3.1824194436612476e-19,1.0484451545320704e-18,2.01225,,,0.46495,1.8835500000000005,,,0.46455,1.72805,,,0.46175,1.6839500000000005,,,0.46235,1.64685,,,0.46325
-98,99.0,Es,pw-lda,NAO/really_tight,-6.180172010009088e-19,-6.220723100281535e-19,-5.442914416181762e-20,-6.220723100281535e-19,2.205706780698556e-19,1.0353260837424036e-18,2.4783749711831035e-19,1.0411440356710848e-18,2.00795,,,0.45215,1.8572500000000003,,,0.45125,1.7142500000000005,,,0.44935,1.66735,,,0.44995,1.62705,,,0.45065
-99,100.0,Fm,pw-lda,NAO/really_tight,-6.125649939603264e-19,-6.133580713876224e-19,-1.1244075524774402e-20,-6.133580713876224e-19,1.9470323211424583e-19,1.0274662538758724e-18,1.9649094077491199e-19,1.0363775602242049e-18,1.98335,,,0.44025,1.83195,,,0.43905,1.70135,,,0.43785,1.65115,,,0.43835,1.6062500000000002,,,0.43895
-100,101.0,Md,pw-lda,NAO/really_tight,-6.079138752301439e-19,-6.1087790197862395e-19,2.6703477738873603e-20,-6.1087790197862395e-19,1.5408853539676664e-19,1.0216325685885633e-18,1.332257925493824e-19,1.0340560063006656e-18,2.03065,,,0.42915,1.79635,,,0.42775,1.67935,,,1.67935,1.63535,,,1.63535,1.5994500000000005,,,0.42775
-101,102.0,No,pw-lda,NAO/really_tight,-6.7128476711264625e-19,-6.7128476711264625e-19,-2.0680895821286398e-20,-2.0680895821286398e-20,3.532953257998439e-19,1.1362385052637351e-18,3.5585143836278396e-19,1.1353680427403328e-18,1.7434500000000002,,,2.18405,1.6802500000000002,,,2.18375,1.62895,,,1.62895,1.5797500000000002,,,1.5797500000000002,1.54265,,,1.54265
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_revpbe_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_revpbe_really_tight.csv
deleted file mode 100644
index 42058ab3..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/no_spin_revpbe_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_s_neg_1.0,r_p_neg_1.0,r_d_neg_1.0,r_val_neg_1.0,r_s_neg_0.5,r_p_neg_0.5,r_d_neg_0.5,r_val_neg_0.5,r_s_0.0,r_p_0.0,r_d_0.0,r_val_0.0,r_s_0.5,r_p_0.5,r_d_0.5,r_val_0.5,r_s_1.0,r_p_1.0,r_d_1.0,r_val_1.0
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-1,2.0,He,revpbe,NAO/really_tight,-2.530565874605664e-18,-2.530565874605664e-18,2.5038495794538236e-19,2.5038495794538236e-19,3.3677749771815726e-19,4.3342805039753455e-18,3.265300040255232e-19,4.298154414090298e-18,0.29745,,,0.29745,0.29675,,,0.29675,0.29605000000000004,,,0.29605000000000004,0.27865,,,0.27865,0.26445,,,0.26445
-2,3.0,Li,revpbe,NAO/really_tight,-4.510175252850625e-19,-4.510175252850625e-19,-4.510175252850625e-19,-4.510175252850625e-19,-6.899861333441071e-20,8.523829421858118e-19,-6.698700451564799e-20,8.578550302515648e-19,2.04055,,,2.04055,1.84295,,,1.84295,1.67105,,,1.67105,1.5636500000000002,,,1.5636500000000002,1.4773500000000002,,,1.4773500000000002
-3,4.0,Be,revpbe,NAO/really_tight,-8.939264346922559e-19,-8.939264346922559e-19,-3.045930017335296e-19,-3.045930017335296e-19,1.5853407131884053e-19,1.5286569442369707e-18,1.7386980906583678e-19,1.5228336301847425e-18,1.1743500000000002,,1.55875,1.55875,1.1298500000000002,1.3695500000000005,,1.3695500000000005,1.0855500000000002,,,1.0855500000000002,1.04625,,,1.04625,1.01805,,,1.01805
-4,5.0,B,revpbe,NAO/really_tight,-1.5100242281014466e-18,-5.64310638495072e-19,-5.64310638495072e-19,-5.64310638495072e-19,2.3322427599484244e-20,1.3190101699538653e-18,4.18440468054336e-20,1.29383773012704e-18,0.82035,,0.93155,0.93155,0.8149500000000001,0.8853500000000001,,0.8853500000000001,0.80445,0.84165,,0.84165,0.78945,0.7958500000000001,,0.7958500000000001,0.77225,0.74765,,0.74765
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-7,8.0,O,revpbe,NAO/really_tight,-1.4369169088943424e-18,-1.4369169088943424e-18,5.022182835559679e-19,-1.4369169088943424e-18,-4.642323911671114e-19,2.6263680567285935e-18,-4.384548584013696e-19,2.6024074742823363e-18,0.46615,,0.44625,0.44625,0.46425,0.44265,,0.44265,0.46085,0.43465,,0.43465,0.45645,0.42365,,0.42365,0.45145,0.41135,,0.41135
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-9,10.0,Ne,revpbe,NAO/really_tight,-2.1244669730613508e-18,-2.1244669730613508e-18,4.397333953447679e-19,4.397333953447679e-19,3.150761294003966e-19,3.59111444074507e-18,3.145537337850432e-19,3.568462298266388e-18,2.42235,,,2.42235,2.33985,,,2.33985,0.36035,0.32975,,0.32975,0.35835,0.32555,,0.32555,0.35605000000000003,0.32185,,0.32185
-10,11.0,Na,revpbe,NAO/really_tight,-4.2213668951852153e-19,-4.2213668951852153e-19,-4.2213668951852153e-19,-4.2213668951852153e-19,-6.38236887852288e-20,8.177310805865944e-19,-6.195777210295679e-20,8.093955961788479e-19,2.14305,,,2.14305,1.95655,,,1.95655,1.80215,,,1.80215,1.6885500000000002,,,1.6885500000000002,0.32115,0.28705,,0.28705
-11,12.0,Mg,revpbe,NAO/really_tight,-7.476893658053569e-19,-7.476893658053569e-19,-1.7019281372110082e-19,-1.7019281372110082e-19,1.3585685543308895e-19,1.2671297179079186e-18,1.4472301198024323e-19,1.2634925049290878e-18,1.4610500000000002,,2.16735,2.16735,1.41335,1.9740500000000003,,1.9740500000000003,1.3662500000000002,,,1.3662500000000002,1.31665,,,1.31665,1.2808500000000005,,,1.2808500000000005
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-14,15.0,P,revpbe,NAO/really_tight,-8.731413973906175e-19,-8.731413973906175e-19,-8.731413973906175e-19,-8.731413973906175e-19,-2.4522672003352663e-19,1.5576493524108683e-18,-2.401566623981952e-19,1.5486991695509375e-18,0.85175,,1.0518500000000002,1.0516500000000002,0.84435,1.0094500000000002,,1.0094500000000002,0.8360500000000001,0.97395,,0.97385,0.82735,0.94465,,0.94465,0.81825,0.92075,,0.92075
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-17,18.0,Ar,revpbe,NAO/really_tight,-1.6387238716970687e-18,-1.6387238716970687e-18,6.966792665523264e-19,6.966792665523264e-19,3.4265517631459017e-19,2.5791719799370245e-18,3.4818662540887684e-19,2.5691559006942527e-18,2.51805,,,2.51805,2.47435,,,2.47435,0.62285,0.68445,,0.68445,0.62065,0.67845,,0.67845,0.6183500000000001,0.67355,,0.67355
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-22,23.0,V,revpbe,NAO/really_tight,-6.959743088391745e-19,-6.959743088391745e-19,-6.861113095615295e-19,-6.959743088391745e-19,-2.4954605830900585e-21,1.1397603202245739e-18,6.0466145668992e-21,1.1407449474797375e-18,1.6866500000000002,0.49465,,0.49465,1.58065,,0.48295,0.48305,1.49015,,0.47605,0.47605,1.4508500000000002,,0.47715,0.47715,1.41765,,0.47825,0.47825
-23,24.0,Cr,revpbe,NAO/really_tight,-6.935149677262464e-19,-6.935149677262464e-19,-6.881701065192575e-19,-6.935149677262464e-19,-6.56670080462336e-20,1.1534907944213804e-18,-8.585744075543039e-20,1.153613630098003e-18,1.6122500000000002,0.44955,,0.44955,1.5046500000000005,,0.44195,0.44205,1.43515,,0.43985,0.43985,1.3946500000000002,,0.44075,0.44075,1.3604500000000002,,0.44155,0.44155
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-25,26.0,Fe,revpbe,NAO/really_tight,-6.848856444466177e-19,-6.860023615513153e-19,-5.2504930040236806e-20,-6.860023615513153e-19,-1.4353060805181025e-19,1.1796670887607084e-18,-2.078327490735552e-19,1.1685122704948226e-18,1.48195,0.38075,,0.38075,1.3886500000000002,,0.38025,0.38035,1.34275,,0.38275,0.38275,1.30285,,0.38555,0.38555,1.25445,,0.38665,0.38665
-26,27.0,Co,revpbe,NAO/really_tight,-6.836840119810177e-19,-6.876750339434305e-19,5.994383609061119e-20,-6.876750339434305e-19,-1.5507409033341485e-19,1.2103356604365318e-18,-1.9686424792755844e-19,1.184095040308723e-18,1.43135,0.35745,,0.35745,1.3477500000000002,,0.35745,0.35745,1.3016500000000002,,0.35935,0.35935,1.2613500000000002,,0.36155,0.36155,1.20535,,0.36155,0.36155
-27,28.0,Ni,revpbe,NAO/really_tight,-6.887997619312321e-19,-6.887997619312321e-19,-6.813977059431359e-19,-6.887997619312321e-19,-1.5372234032620348e-19,1.2453938611994224e-18,-1.8429837669062397e-19,1.2016068307740671e-18,1.3881500000000002,0.33615,,0.33605,1.3095500000000002,,0.33645,0.33645,1.2630500000000002,,0.33805,0.33805,1.2230500000000002,,0.33975,0.33975,1.16115,,0.33965,0.33965
-28,29.0,Cu,revpbe,NAO/really_tight,-7.139907849400704e-19,-7.139907849400704e-19,-7.139907849400704e-19,-7.139907849400704e-19,-1.8118053938573395e-19,1.3148467324954631e-18,-2.05823619591072e-19,1.304498613361843e-18,1.35915,0.31975000000000003,,0.31975000000000003,1.25775,,0.31895,1.25775,1.20575,,0.31925000000000003,1.20575,1.16315,,0.31885,1.16315,1.1339500000000002,,0.31825000000000003,1.1339500000000002
-29,30.0,Zn,revpbe,NAO/really_tight,-9.40067519194675e-19,-9.40067519194675e-19,-1.02314999004288e-19,-1.02314999004288e-19,2.630817382281498e-19,1.5721011620893015e-18,2.714856240413184e-19,1.5671434268095874e-18,1.16525,0.29995,1.8313500000000005,1.8313500000000005,1.1364500000000002,1.70775,0.29995,1.70775,1.1101500000000002,,0.29995,1.1101500000000002,1.07885,,0.29965,1.07885,1.0553500000000002,,0.29935,1.0553500000000002
-30,31.0,Ga,revpbe,NAO/really_tight,-1.3983156675694083e-18,-3.777419775327745e-19,-3.777419775327745e-19,-3.777419775327745e-19,8.284541119539741e-20,8.978310112164098e-19,8.97010624687296e-20,8.85867486289632e-19,1.03885,0.28255,1.5854500000000002,1.5854500000000002,1.0235500000000002,1.4532500000000002,0.28255,1.4532500000000002,1.0068500000000002,1.34925,0.28245000000000003,1.34925,0.98975,1.2757500000000002,0.28245000000000003,1.2757500000000002,0.97355,1.2230500000000002,0.28235,1.2230500000000002
-31,32.0,Ge,revpbe,NAO/really_tight,-1.8544297166852354e-18,-6.02690779446336e-19,-6.02690779446336e-19,-6.02690779446336e-19,-8.250592117983435e-20,1.18282130508994e-18,-7.632288768504961e-20,1.1726074339375871e-18,0.94055,0.26675,1.3070500000000005,1.3070500000000005,0.93325,1.23405,0.26675,1.23405,0.92525,1.1768500000000002,0.26675,1.1768500000000002,0.91675,1.13355,0.26675,1.13355,0.90845,1.10125,0.26665,1.10125
-32,33.0,As,revpbe,NAO/really_tight,-8.19016666786752e-19,-8.19016666786752e-19,-8.19016666786752e-19,-8.19016666786752e-19,-2.3949025305343703e-19,1.4581499259963331e-18,-2.3383447345251843e-19,1.4493337777055424e-18,0.8702500000000001,0.25255,1.13075,1.13085,0.86475,1.0881500000000002,0.25255,1.0880500000000002,0.8582500000000001,1.0538500000000002,0.25255,1.0538500000000002,0.85075,1.02655,0.25255,1.02665,0.8429500000000001,1.0052500000000002,0.25255,1.0052500000000002
-33,34.0,Se,revpbe,NAO/really_tight,-1.033758001449197e-18,-1.033758001449197e-18,8.533705378899456e-19,-1.033758001449197e-18,-3.960834006875413e-19,1.7304252228390584e-18,-3.9136848969267842e-19,1.722666711390643e-18,0.81035,0.23975,1.01015,1.01015,0.80635,0.98285,0.23975,0.98285,0.80155,0.95995,0.23975,0.95995,0.79615,0.94115,0.23975,0.94115,0.79025,0.92585,0.23975,0.92585
-34,35.0,Br,revpbe,NAO/really_tight,-1.2513560170265279e-18,-1.2513560170265279e-18,9.319797316128768e-19,-1.2513560170265279e-18,-5.551428204485527e-19,2.003691204764703e-18,-5.525074033296384e-19,1.9972269123672766e-18,0.7595500000000001,0.22825,0.92035,0.92045,0.7565500000000001,0.90135,0.22825,0.90135,0.75285,0.88495,0.22825,0.88495,0.74865,0.8711500000000001,0.22825,0.87105,0.74415,0.85945,0.22825,0.85945
-35,36.0,Kr,revpbe,NAO/really_tight,-1.474257237218707e-18,-1.474257237218707e-18,6.981997321654657e-19,6.981997321654657e-19,3.3346245243436485e-19,2.2846568261637506e-18,3.4035198173316478e-19,2.2789328210726783e-18,2.59995,,,2.59995,2.54955,,,2.54955,0.71035,0.8229500000000001,0.21775,0.8229500000000001,0.7080500000000001,0.8147500000000001,0.21775,0.8147500000000001,0.70575,0.8078500000000001,0.21775,0.8078500000000001
-36,37.0,Rb,revpbe,NAO/really_tight,-3.365227796094528e-19,-3.365227796094528e-19,-3.365227796094528e-19,-3.365227796094528e-19,-4.579375183630925e-20,6.53786415703812e-19,-4.5309554836224e-20,6.449978552951809e-19,2.80945,,,2.80945,2.55685,,,2.55685,2.37205,,,2.37205,2.26225,,,2.26225,0.66835,0.75675,0.20815,0.75675
-37,38.0,Sr,revpbe,NAO/really_tight,-5.557678327529664e-19,-5.557678327529664e-19,-1.6754281359029758e-19,-1.6754281359029758e-19,1.547095759262771e-19,9.290173647201926e-19,1.573609811651136e-19,9.278028571624512e-19,2.18735,2.05005,,2.26615,2.08115,,1.1604500000000002,2.26555,1.98275,,,1.98275,1.8935500000000005,,,1.8935500000000005,1.82195,,,1.82195
-38,39.0,Y,revpbe,NAO/really_tight,-6.141896010538177e-19,-3.557697273551233e-19,-3.557697273551233e-19,-3.557697273551233e-19,1.758626716508973e-19,9.812880901819801e-19,1.865542413727104e-19,9.649973874143231e-19,1.98915,1.0459500000000002,,1.0459500000000002,1.90045,,0.98295,0.98295,1.80365,,0.94035,0.94035,1.7106500000000002,,0.91005,0.91005,1.6455500000000003,,0.89285,0.89285
-39,40.0,Zr,revpbe,NAO/really_tight,-6.780235219797311e-19,-5.426107583429568e-19,-5.426107583429568e-19,-5.426107583429568e-19,4.440002960584455e-20,1.1192404239248232e-18,5.4129537133727993e-20,1.1739644775354047e-18,1.86225,0.89175,,0.89175,1.7717500000000002,,0.86455,0.86455,1.68145,,0.8429500000000001,0.8429500000000001,1.6093500000000005,,0.82825,0.82825,1.5912500000000005,,0.8239500000000001,0.8239500000000001
-40,41.0,Nb,revpbe,NAO/really_tight,-7.128484330094399e-19,-7.128484330094399e-19,-7.001159354039425e-19,-7.128484330094399e-19,-9.485814857686383e-20,1.1182849466759803e-18,-8.539120735877761e-20,1.119770853336845e-18,1.7672500000000002,0.8057500000000001,,0.8057500000000001,1.6664500000000002,,0.78735,0.78725,1.5858500000000002,,0.77305,0.77315,1.5599500000000002,,0.77335,0.77335,1.5407500000000005,,0.7736500000000001,0.7736500000000001
-41,42.0,Mo,revpbe,NAO/really_tight,-6.578393009108927e-19,-6.578393009108927e-19,-6.554296272732096e-19,-6.578393009108927e-19,-1.6667249522696588e-19,1.095386446146912e-18,-2.3272897158416643e-19,1.0729408328874816e-18,1.6925500000000002,0.74045,,0.7403500000000001,1.5900500000000002,,0.72785,0.72785,1.5492500000000002,,0.72735,0.72745,1.5214500000000002,,0.72835,0.72835,1.47755,,0.72165,0.72165
-42,43.0,Tc,revpbe,NAO/really_tight,-6.0327397173630715e-19,-6.0327397173630715e-19,-5.994367587294912e-19,-6.0327397173630715e-19,-1.7014032642209847e-19,1.1274744710053994e-18,-1.8175412021679359e-19,1.0721958207588098e-18,1.62735,0.68715,,0.68715,1.55825,,0.68505,0.68505,1.51985,,0.68555,0.68555,1.4828500000000002,,0.6849500000000001,0.6848500000000001,1.4200500000000005,,0.67845,0.67845
-43,44.0,Ru,revpbe,NAO/really_tight,-5.537731228600704e-19,-5.537731228600704e-19,-5.432788659938305e-19,-5.537731228600704e-19,-1.2248795676982652e-19,1.209638285830437e-18,-1.2571318637445117e-19,1.193719315269869e-18,1.5792500000000005,0.64605,,0.64605,1.52995,,0.64685,0.64685,1.4910500000000002,,0.6474500000000001,0.6474500000000001,1.4330500000000002,,0.64395,0.64395,1.3797500000000005,,0.63885,0.63885
-44,45.0,Rh,revpbe,NAO/really_tight,-5.408723967093888e-19,-5.408723967093888e-19,-5.0269893654220795e-19,-5.408723967093888e-19,-6.327484139995581e-20,1.3232429102325176e-18,-6.907303847592959e-20,1.3140956513204354e-18,1.5696500000000002,0.61215,,0.61215,1.5154500000000002,,0.61305,0.61295,1.4650500000000002,,0.61305,0.61305,1.3866500000000002,,0.60855,0.60855,1.3318500000000002,,0.60445,0.60445
-45,46.0,Pd,revpbe,NAO/really_tight,-6.36977359131456e-19,-6.36977359131456e-19,-5.167772625091775e-19,-5.167772625091775e-19,-4.701348569493056e-20,1.4370873003838869e-18,-4.069528616832e-20,1.4234810557523137e-18,1.56255,0.5821500000000001,,0.58225,1.4894500000000002,,0.58175,0.58185,1.4243500000000002,,0.58075,0.58075,1.34655,,0.57735,0.57735,1.28825,,0.57425,0.57425
-46,47.0,Ag,revpbe,NAO/really_tight,-6.763011821123711e-19,-6.763011821123711e-19,-6.763011821123711e-19,-6.763011821123711e-19,-1.6664006716516983e-19,1.235592457604644e-18,-1.6318008665185918e-19,1.2270942564577538e-18,1.4587500000000002,0.5497500000000001,,1.4587500000000002,1.3825500000000002,,0.54945,1.3825500000000002,1.32495,,0.5487500000000001,1.32495,1.28255,,0.54795,1.28255,1.25045,,0.54695,1.25045
-47,48.0,Cd,revpbe,NAO/really_tight,-8.839480786979137e-19,-8.839480786979137e-19,-1.1572201296714239e-19,-1.1572201296714239e-19,2.485241579716678e-19,1.4657081990143674e-18,2.5604224359342717e-19,1.4623098061574014e-18,1.2933500000000002,0.51945,1.9381500000000005,1.9381500000000005,1.2636500000000002,1.83225,0.51945,1.83225,1.2371500000000002,,0.51935,1.2371500000000002,1.20595,,0.51865,1.20595,1.18155,,0.51785,1.18155
-48,49.0,In,revpbe,NAO/really_tight,-1.274805474048557e-18,-3.597799754369856e-19,-3.597799754369856e-19,-3.597799754369856e-19,7.28545437988768e-20,8.393162125276818e-19,7.8514665302304e-20,8.289822053681279e-19,1.1729500000000002,0.49305,1.7030500000000002,1.7030500000000002,1.1583500000000002,1.6038500000000002,0.49305,1.6038500000000002,1.1437500000000005,1.5187500000000005,0.49305,1.5187500000000005,1.1297500000000005,1.4503500000000005,0.49285,1.4503500000000005,1.11705,1.39515,0.49275,1.39515
-49,50.0,Sn,revpbe,NAO/really_tight,-1.6588744470568701e-18,-5.631586735047169e-19,-5.631586735047169e-19,-5.631586735047169e-19,-8.775661285528628e-20,1.085671215623783e-18,-8.24976763816128e-20,1.0776832756850495e-18,1.0882500000000002,0.46955,1.4906500000000005,1.4906500000000005,1.07885,1.41705,0.46955,1.41705,1.06835,1.36105,0.46955,1.36105,1.0573500000000002,1.3193500000000002,0.46945,1.3193500000000002,1.04635,1.28835,0.46925,1.28835
-50,51.0,Sb,revpbe,NAO/really_tight,-7.544777881476863e-19,-7.544777881476863e-19,-7.544777881476863e-19,-7.544777881476863e-19,-2.262415181189241e-19,1.321835253886456e-18,-2.2276984170927358e-19,1.3156625800555777e-18,1.01985,0.44845,1.33085,1.33085,1.0129500000000002,1.2835500000000002,0.44845,1.2834500000000002,1.0055500000000002,1.24385,0.44845,1.24365,0.99765,1.2110500000000002,0.44835,1.2111500000000002,0.98955,1.1846500000000002,0.44825,1.1847500000000002
-51,52.0,Te,revpbe,NAO/really_tight,-9.408013160870014e-19,-9.408013160870014e-19,7.887531525964607e-19,-9.408013160870014e-19,-3.7390067897468346e-19,1.5502924861394596e-18,-3.707965418816064e-19,1.5448763761337086e-18,0.96145,0.42935,1.20345,1.20345,0.95675,1.1759500000000005,0.42935,1.17585,0.95145,1.1519500000000005,0.42935,1.1518500000000005,0.94545,1.13125,0.42925,1.13125,0.93925,1.1139500000000002,0.42925,1.1138500000000002
-52,53.0,I,revpbe,NAO/really_tight,-1.1253320083876415e-18,-1.1253320083876415e-18,7.826776988503871e-19,-1.1253320083876415e-18,-5.179150642565046e-19,1.7742523605503468e-18,-5.167868755689024e-19,1.7698732433458944e-18,0.91155,0.41195,1.11525,1.11515,0.90805,1.09445,0.41195,1.09445,0.90385,1.07675,0.41195,1.07675,0.89925,1.0617500000000002,0.41195,1.0618500000000002,0.89425,1.0492500000000002,0.41195,1.0492500000000002
-53,54.0,Xe,revpbe,NAO/really_tight,-1.311085161449952e-18,-1.311085161449952e-18,2.375883732750528e-19,2.375883732750528e-19,3.3748374913006493e-19,2.0048514946677215e-18,3.453347510238528e-19,2.0013060540438338e-18,2.79625,,,2.79625,2.72435,,,2.72435,0.86155,1.0135500000000002,0.39615,1.0135500000000002,0.85955,1.0051500000000002,0.39615,1.0051500000000002,0.85755,0.99805,0.39605,0.99805
-54,55.0,Cs,revpbe,NAO/really_tight,-3.0765956778574084e-19,-3.0765956778574084e-19,-3.0765956778574084e-19,-3.0765956778574084e-19,-3.8187863740437946e-20,6.044592940468333e-19,-3.8325666946156806e-20,5.949955251366337e-19,3.06275,,,3.06275,2.80365,,,2.80365,2.58755,,,2.58755,2.45555,,,2.45555,0.81845,0.94275,0.38155,0.94275
-55,56.0,Ba,revpbe,NAO/really_tight,-5.053537432028737e-19,-5.053537432028737e-19,-2.9464668927160324e-19,-2.9464668927160324e-19,1.8386280895227526e-19,8.450827345698628e-19,1.9116851004061441e-19,8.444992859405759e-19,2.64875,,,2.64875,2.40745,,,2.40745,2.22335,,,2.22335,2.14875,,,2.14875,2.09455,,,2.09455
-56,57.0,La,revpbe,NAO/really_tight,-5.1392859247739525e-19,-3.8731338066543356e-19,-3.8731338066543356e-19,-3.8731338066543356e-19,9.91824392883683e-20,8.929640392425163e-19,1.059022724582592e-19,9.044831764467072e-19,2.22265,1.28415,,1.28415,2.14595,,1.23185,1.23185,2.06555,,1.1927500000000002,1.1927500000000002,1.98715,,1.1606500000000002,0.39765,1.94975,,1.14915,1.14915
-57,58.0,Ce,revpbe,NAO/really_tight,-5.484747247750847e-19,-3.8285292095312637e-19,-3.8285292095312637e-19,-3.8285292095312637e-19,1.214371852530062e-19,9.098336773116734e-19,1.175789356706496e-19,9.856814875888512e-19,2.14265,1.2957500000000002,,1.2957500000000002,2.09565,,1.2311500000000002,1.2311500000000002,2.04185,,1.1824500000000002,0.37995,1.97555,,1.1399500000000002,0.38005,1.93925,,1.12715,0.38135
-58,59.0,Pr,revpbe,NAO/really_tight,-5.041152606749952e-19,-2.988524029012032e-19,-2.988524029012032e-19,-2.988524029012032e-19,1.8400615569464045e-19,8.645177137759345e-19,1.8858740350450565e-19,9.286936673636159e-19,2.20455,,,0.36255,2.12685,,,0.36335,2.04005,,,0.36425,1.9458500000000003,,,0.36345,1.89655,,,0.36465
-59,60.0,Nd,revpbe,NAO/really_tight,-5.011288034538239e-19,-2.597865303562368e-19,-2.597865303562368e-19,-2.597865303562368e-19,2.3300811881351273e-19,8.906930980671785e-19,2.3596857271142397e-19,9.310184256403967e-19,2.11885,,,0.34895000000000004,2.07415,,,0.34965,2.02055,,,0.35025,1.94755,,,0.34935,1.90475,,,0.35005000000000003
-60,61.0,Pm,revpbe,NAO/really_tight,-5.067171955071745e-19,-2.8464590280456963e-19,-2.8464590280456963e-19,-2.8464590280456963e-19,2.594836548973181e-19,9.013121644988722e-19,2.536902483140928e-19,9.265435463385023e-19,2.17045,,,0.33625,2.09355,,,0.33665,1.99945,,,0.33695,1.90425,,,0.33615,1.85185,,,0.33685000000000004
-61,62.0,Sm,revpbe,NAO/really_tight,-5.156060713993728e-19,-3.3887797924202877e-19,-3.3887797924202877e-19,-3.3887797924202877e-19,2.636173667064369e-19,9.125108343511518e-19,2.8372785560085117e-19,9.291246528746114e-19,2.14995,,,0.32445,2.07535,,,0.32465,1.96955,,,0.32465,1.88195,,,0.32435,1.82865,,,0.32485
-62,63.0,Eu,revpbe,NAO/really_tight,-3.8297308419968645e-19,-3.8297308419968645e-19,-3.8297308419968645e-19,-3.8297308419968645e-19,2.7859404912395943e-19,9.222478384481622e-19,3.0638263301896323e-19,9.331188791902655e-19,2.17915,,,0.31365,2.07575,,,0.31405,1.94245,,,0.31355,1.86385,,,0.31335,1.81755,,,0.31385
-63,64.0,Gd,revpbe,NAO/really_tight,-2.5412123382508804e-19,-2.5412123382508804e-19,-1.208489781537024e-19,-2.5412123382508804e-19,4.053891052530392e-19,9.266691409671615e-19,4.1073399850828793e-19,9.58463711154701e-19,1.95715,1.42755,,0.30355,1.92965,,1.31445,0.30395,1.88645,,1.1749500000000002,0.30385,1.83685,,1.08865,0.30345,1.8068500000000003,,1.06275,0.30395
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diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_hse06_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_hse06_really_tight.csv
deleted file mode 100644
index 3f47d5d2..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_hse06_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
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-54,55.0,Cs,hse06,NAO/really_tight,-3.6690805922292477e-19,-3.6690805922292477e-19,-1.9641884282697602e-19,-1.9641884282697602e-19,-1.868810852748764e-20,6.225068203319792e-19,-2.0682497997907204e-20,6.197635735175807e-19,3.01125,,,3.01125,2.74535,,,2.74535,2.51755,,,2.51755,2.44285,,,2.44285,0.81755,0.94155,0.38145,0.94155,3.01125,,,3.01125,2.79045,,,2.74535,2.45045,,,2.51755,2.39025,,,2.44285,0.81755,0.94155,0.38145,0.94155
-55,56.0,Ba,hse06,NAO/really_tight,-5.380557702100224e-19,-5.380557702100224e-19,-2.138809658170752e-19,-2.138809658170752e-19,2.2432919213291224e-19,8.2077378991078085e-19,2.362681797395136e-19,8.178759170327425e-19,2.45125,,,2.37195,2.37505,,,1.26635,2.20615,,,2.20615,2.12895,,,2.12895,2.07185,,,2.07185,2.49765,,,2.37195,2.41595,,,1.26635,2.20615,,,2.20615,2.14775,,,2.12895,2.05785,,,2.07185
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-58,59.0,Pr,hse06,NAO/really_tight,-5.226348202348225e-19,-2.5770209857257603e-19,-1.692955948134528e-19,-2.5770209857257603e-19,1.4939319661577416e-19,8.2648051871972675e-19,1.7007905918102399e-19,9.18415704341184e-19,2.16605,,,0.36325,2.09355,,,0.36425,2.02475,,,0.36565,1.9319500000000005,,,0.36425,1.8937500000000005,,,0.36655,2.22255,,,0.36325,2.14405,,,0.36425,2.06415,,,0.36565,1.97295,,,0.36425,1.90495,,,0.36655
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-61,62.0,Sm,hse06,NAO/really_tight,-5.317656247967617e-19,-4.41511811393856e-19,-9.22164797633856e-20,-4.41511811393856e-19,2.2636834642316746e-19,5.237220572928149e-19,2.8183087848182395e-19,6.956042060397696e-19,2.18705,,,0.32585000000000003,2.11035,,,0.32585000000000003,1.99935,,,0.32485,1.95305,,,0.32585000000000003,1.80355,,,0.32345,2.25425,,,0.32585000000000003,2.18085,,,0.32585000000000003,2.08265,,,0.32485,2.02065,,,0.32585000000000003,1.8392500000000005,,,0.32345
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diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe0_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe0_really_tight.csv
deleted file mode 100644
index 23bfcbea..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe0_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_up_s_neg_1.0,r_up_p_neg_1.0,r_up_d_neg_1.0,r_up_val_neg_1.0,r_up_s_neg_0.5,r_up_p_neg_0.5,r_up_d_neg_0.5,r_up_val_neg_0.5,r_up_s_0.0,r_up_p_0.0,r_up_d_0.0,r_up_val_0.0,r_up_s_0.5,r_up_p_0.5,r_up_d_0.5,r_up_val_0.5,r_up_s_1.0,r_up_p_1.0,r_up_d_1.0,r_up_val_1.0,r_dn_s_neg_1.0,r_dn_p_neg_1.0,r_dn_d_neg_1.0,r_dn_val_neg_1.0,r_dn_s_neg_0.5,r_dn_p_neg_0.5,r_dn_d_neg_0.5,r_dn_val_neg_0.5,r_dn_s_0.0,r_dn_p_0.0,r_dn_d_0.0,r_dn_val_0.0,r_dn_s_0.5,r_dn_p_0.5,r_dn_d_0.5,r_dn_val_0.5,r_dn_s_1.0,r_dn_p_1.0,r_dn_d_1.0,r_dn_val_1.0
-0,1.0,H,pbe0,NAO/really_tight,-1.4628209004994367e-18,-1.4628209004994367e-18,2.7261035202912e-19,2.7261035202912e-19,-8.042828533218944e-20,2.1856374339600066e-18,-9.294707230247043e-20,2.22518299979808e-18,0.64385,,,0.64385,0.57685,,,0.57685,0.5236500000000001,,,0.5236500000000001,0.49415,,,0.49415,0.52885,,,0.52885,0.64385,,,0.64385,0.65525,,,0.57685,,,,2.64325,,,,2.18845,0.52885,,,0.52885
-1,2.0,He,pbe0,NAO/really_tight,-2.92328980571954e-18,-2.92328980571954e-18,3.5426848786143357e-19,3.5426848786143357e-19,3.124712157244523e-19,3.922135436737944e-18,2.984518587460032e-19,3.977933781597485e-18,2.84995,,,2.84995,2.79885,,,2.79885,0.29655000000000004,,,0.29655000000000004,0.27495,,,0.27495,0.25945,,,0.25945,2.59215,,,2.84995,2.60555,,,2.79885,0.29655000000000004,,,0.29655000000000004,0.28805000000000003,,,0.27495,,,,1.1563500000000002
-2,3.0,Li,pbe0,NAO/really_tight,-6.063533552014847e-19,-6.063533552014847e-19,-8.7022223158752e-20,-8.7022223158752e-20,-2.1523777133149518e-20,8.904260662141547e-19,-2.87318333408064e-20,9.039768886345343e-19,2.05985,,,2.05985,1.8208500000000003,,,1.8208500000000003,1.6163500000000002,,,1.6163500000000002,1.5559500000000002,,,1.5559500000000002,0.19145,,,0.19145,2.05985,,,2.05985,1.8998500000000005,,,1.8208500000000003,1.48585,,,1.6163500000000002,1.51445,,,1.5559500000000002,0.19145,,,0.19145
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-4,5.0,B,pbe0,NAO/really_tight,-1.6079893175802625e-18,-5.909035660471103e-19,-3.0914478551322235e-19,-5.909035660471103e-19,-6.568558099190975e-20,1.2357654273410464e-18,-5.319386598718081e-20,1.2180483672567169e-18,0.81805,0.95175,,0.95175,0.81145,0.90355,,0.90355,0.80095,0.8603500000000001,,0.8603500000000001,0.78715,0.81645,,0.81645,0.77135,0.77025,,0.77135,0.81845,,,0.95175,0.8127500000000001,0.90355,,0.90355,0.8026500000000001,0.8603500000000001,,0.8603500000000001,0.78845,0.81645,,0.81645,0.77135,0.77025,,0.77135
-5,6.0,C,pbe0,NAO/really_tight,-2.15476733731392e-18,-1.0746359357522878e-18,-3.685454837293824e-19,-1.0746359357522878e-18,-3.910961384125605e-19,1.889085819662506e-18,-3.7875775751036154e-19,1.8726384539806274e-18,0.64935,0.67445,,0.67435,0.64515,0.66115,,0.66115,0.63905,0.64295,,0.64295,0.6315500000000001,0.62065,,0.62065,0.62305,0.59555,,0.59555,0.65685,,,0.67435,0.65225,0.66115,,0.66115,0.64535,0.64295,,0.64295,0.6365500000000001,0.62065,,0.62065,0.62655,0.59555,,0.59555
-6,7.0,N,pbe0,NAO/really_tight,-1.6367628075132096e-18,-1.6367628075132096e-18,-3.758498069436096e-19,-3.758498069436096e-19,2.2635182381473243e-19,2.6189051914085998e-18,2.42561529506016e-19,2.605685527648493e-18,0.54145,0.52875,,0.52875,0.53835,0.5235500000000001,,0.52345,0.53355,0.51325,,0.51325,0.52615,0.49825,,0.49825,0.51865,0.48185,,0.48185,0.55135,,,0.52875,0.54935,0.5235500000000001,,0.52345,0.54535,0.51325,,0.51325,0.5357500000000001,0.49825,,0.49825,0.52585,0.48185,,0.48185
-7,8.0,O,pbe0,NAO/really_tight,-2.0376770655126144e-18,-1.026658756842432e-18,5.929944065372543e-19,-1.026658756842432e-18,-2.5493056421274904e-19,1.952397143739691e-18,-2.352027322866816e-19,1.9337807181835967e-18,0.46435,0.44365,,0.44365,0.46175,0.43765,,0.43765,0.45815,0.42845,,0.42855,0.45375,0.41725,,0.41715,0.44885,0.40525,,0.40525,0.46835,0.44365,,0.44365,0.46715,0.43765,,0.43765,0.46455,0.42845,,0.42855,0.46105,0.41725,,0.41715,0.45695,0.40525,,0.40525
-8,9.0,F,pbe0,NAO/really_tight,-2.332564081277337e-18,-1.7507032000780225e-18,3.959154669425088e-19,-1.7507032000780225e-18,-8.23668610157209e-19,2.8441459727079033e-18,-7.996607710308671e-19,2.827253736892166e-18,0.40805,0.38745,,0.38745,0.40585,0.37975,,0.37975,0.40315,0.37125,,0.37125,0.40015,0.36315,,0.36315,0.39715,0.35575,,0.35575,0.40805,0.38745,,0.38745,0.40695,0.37975,,0.37975,0.40515,0.37125,,0.37125,0.40295,0.36315,,0.36315,0.40045,0.35575,,0.35575
-9,10.0,Ne,pbe0,NAO/really_tight,-2.5603887902252347e-18,-2.5603887902252347e-18,5.892933785432065e-19,5.892933785432065e-19,2.862268635627393e-19,3.815635748450448e-18,2.7795040670624643e-19,3.7985685067223036e-18,2.43655,,,2.43655,2.37625,,,2.37625,0.36025,0.32895,,0.32895,0.35775,0.32415,,0.32415,0.35525,0.32025000000000003,,0.32025000000000003,2.36725,,,2.43655,2.32075,,,2.37625,0.36025,0.32895,,0.32895,0.35855000000000004,0.32415,,0.32415,0.35655000000000003,0.32025000000000003,,0.32025000000000003
-10,11.0,Na,pbe0,NAO/really_tight,-5.693783231466625e-19,-5.693783231466625e-19,-1.0365121430603519e-19,-1.0365121430603519e-19,-2.9009199273249465e-20,8.466105644368043e-19,-3.3123399458419205e-20,8.496326598336193e-19,2.13675,,,2.13675,1.9278500000000005,,,1.9278500000000005,1.74785,,,1.74785,1.6749500000000002,,,1.6749500000000002,0.32095,0.28665,,0.28665,2.13675,,,2.13675,1.9784500000000005,,,1.9278500000000005,1.7000500000000005,,,1.74785,1.6487500000000002,,,1.6749500000000002,0.32095,0.28665,,0.28665
-11,12.0,Mg,pbe0,NAO/really_tight,-8.692497103786945e-19,-8.692497103786945e-19,-6.655762118127361e-20,-6.655762118127361e-20,1.6651872969165993e-19,1.2118564836558029e-18,1.712021849922048e-19,1.2126490320446208e-18,1.4644500000000005,2.31055,,2.31055,1.40705,2.10075,,2.10075,1.3537500000000002,,,1.3537500000000002,1.2999500000000002,,,1.2999500000000002,1.2612500000000002,,,1.2612500000000002,1.42305,2.31055,,2.31055,1.39085,2.10075,,2.10075,1.3537500000000002,,,1.3537500000000002,1.31645,,,1.2999500000000002,1.2614500000000002,,,1.2612500000000002
-12,13.0,Al,pbe0,NAO/really_tight,-1.310370590677075e-18,-4.319980866195457e-19,-2.2876999315416963e-19,-4.319980866195457e-19,-2.0803566954886476e-20,8.700313948884521e-19,-1.8418622432716803e-20,8.637686641589376e-19,1.1701500000000002,1.60675,,1.60675,1.1406500000000002,1.5165500000000005,,1.5165500000000005,1.1117500000000002,1.42775,,1.42775,1.0841500000000002,1.3483500000000002,,1.3483500000000002,1.05815,1.2817500000000002,,1.05815,1.1399500000000002,1.60675,,1.60675,1.1220500000000002,1.5165500000000005,,1.5165500000000005,1.1019500000000002,1.42775,,1.42775,1.08045,1.3483500000000002,,1.3483500000000002,1.05815,1.2817500000000002,,1.05815
-13,14.0,Si,pbe0,NAO/really_tight,-1.7318087311889283e-18,-8.008784252626753e-19,-3.420615041875584e-19,-8.008784252626753e-19,-3.094331947688332e-19,1.33436892424948e-18,-3.0774928967650556e-19,1.3282396665288575e-18,0.97845,1.2468500000000002,,1.2468500000000002,0.96405,1.18715,,1.18725,0.94945,1.13905,,1.13905,0.93495,1.10125,,1.10125,0.92125,1.0717500000000002,,1.0717500000000002,0.96665,1.2468500000000002,,1.2468500000000002,0.95695,1.18715,,1.18725,0.94575,1.13905,,1.13905,0.93335,1.10125,,1.10125,0.92045,1.0717500000000002,,1.0717500000000002
-14,15.0,P,pbe0,NAO/really_tight,-1.209717048828557e-18,-1.209717048828557e-18,-4.3086855210188155e-19,-4.3086855210188155e-19,4.63067607804796e-20,1.831834693245853e-18,5.035160466188161e-20,1.828400755303718e-18,0.8500500000000001,1.0335500000000002,,1.0334500000000002,0.84245,0.99395,,0.99395,0.83455,0.96155,,0.96165,0.82525,0.93765,,0.93765,0.81635,0.91775,,0.91775,0.8502500000000001,1.0335500000000002,,1.0334500000000002,0.8431500000000001,0.99395,,0.99395,0.83535,0.96155,,0.96165,0.82665,0.93765,,0.93765,0.81755,0.91775,,0.91775
-15,16.0,S,pbe0,NAO/really_tight,-1.4722064511440831e-18,-8.936588711965822e-19,8.200116184682687e-19,-8.936588711965822e-19,-3.1656098551663327e-19,1.5069263619266027e-18,-3.130589029978368e-19,1.4993216882745024e-18,0.75775,0.89075,,0.89075,0.7523500000000001,0.86375,,0.86375,0.74655,0.84165,,0.84165,0.74055,0.82335,,0.82345,0.7343500000000001,0.80845,,0.80845,0.75925,0.89075,,0.89075,0.7544500000000001,0.86375,,0.86375,0.7492500000000001,0.84165,,0.84165,0.74355,0.82335,,0.82345,0.73745,0.80845,,0.80845
-16,17.0,Cl,pbe0,NAO/really_tight,-1.707736027461408e-18,-1.38712446387312e-18,9.066973845366528e-19,-1.38712446387312e-18,-7.184188133934822e-19,2.098150826326387e-18,-7.166552046604609e-19,2.0917857743502718e-18,0.6869500000000001,0.79005,,0.79015,0.68265,0.7696500000000001,,0.7695500000000001,0.67805,0.75275,,0.75275,0.67335,0.73885,,0.73885,0.66855,0.72735,,0.72735,0.6869500000000001,0.79005,,0.79015,0.68345,0.7696500000000001,,0.7695500000000001,0.67955,0.75275,,0.75275,0.67535,0.73885,,0.73885,0.67095,0.72735,,0.72735
-17,18.0,Ar,pbe0,NAO/really_tight,-1.9141684741683843e-18,-1.9141684741683843e-18,8.33540397854304e-19,8.33540397854304e-19,3.19591544251673e-19,2.7308476998478447e-18,3.1752737359324797e-19,2.7225018272476413e-18,2.48905,,,2.48905,2.45645,,,2.45645,0.62225,0.6828500000000001,,0.6828500000000001,0.61985,0.67655,,0.67655,0.6173500000000001,0.6716500000000001,,0.67155,2.48045,,,2.48905,2.44755,,,2.45645,0.62225,0.6828500000000001,,0.6828500000000001,0.62015,0.67655,,0.67655,0.61785,0.6716500000000001,,0.67155
-18,19.0,K,pbe0,NAO/really_tight,-4.720717282589952e-19,-4.720717282589952e-19,-1.437745234207296e-19,-1.437745234207296e-19,-1.9213350101845847e-20,7.019596016988373e-19,-2.1395466594163198e-20,7.034019996532032e-19,2.60625,,,2.60625,2.36905,,,2.36905,2.18735,,,2.18735,2.12925,,,2.12925,0.5699500000000001,0.6113500000000001,,0.6113500000000001,2.60625,,,2.60625,2.41085,,,2.36905,2.14265,,,2.18735,2.10195,,,2.12925,0.5699500000000001,0.6113500000000001,,0.6113500000000001
-19,20.0,Ca,pbe0,NAO/really_tight,-6.877775732471615e-19,-6.877775732471615e-19,-8.606091718627201e-20,-8.606091718627201e-20,2.2996587380585394e-19,9.61632877394234e-19,2.07954514496736e-19,9.6242749611456e-19,1.99815,,,2.02315,1.89865,,0.73095,2.02925,1.81275,,,1.81275,1.7310500000000002,,,1.7310500000000002,1.6617500000000005,,,1.6617500000000005,2.00045,,,2.02315,1.89085,,0.73095,2.02925,1.81275,,,1.81275,1.7504500000000005,,,1.7310500000000002,1.65355,,,1.6617500000000005
-20,21.0,Sc,pbe0,NAO/really_tight,-7.289823515808959e-19,-3.9123390685653114e-19,-1.9650856471774077e-19,-3.9123390685653114e-19,2.0369806313743717e-19,1.1096079746609632e-18,2.1929472061875837e-19,1.1288728187196094e-18,1.84245,,0.63825,0.63825,1.7507500000000005,,0.60895,0.60895,1.64495,,0.58725,0.58725,1.5412500000000002,,0.57185,0.57185,1.41155,,0.45045,1.41155,1.89325,,,0.63825,1.79445,,0.60895,0.60895,1.67325,,0.58725,0.58725,1.5519500000000002,,0.57185,0.57185,1.41155,,0.45045,1.41155
-21,22.0,Ti,pbe0,NAO/really_tight,-7.562834411993279e-19,-4.052273174625985e-19,-1.6716950643765118e-19,-4.052273174625985e-19,1.5025108209289554e-20,1.0713583053607079e-18,-1.0068077885107199e-20,1.0856284695475969e-18,1.7362500000000003,,0.5507500000000001,0.5507500000000001,1.63535,,0.53395,0.53395,1.5995500000000002,,0.54305,0.54305,1.50605,,0.52745,0.52745,1.52605,,0.53045,0.53045,1.82815,,,0.5507500000000001,1.7151500000000002,,0.53395,0.53395,1.64715,,0.54305,0.54305,1.54405,,0.52745,0.52745,1.55075,,0.53045,0.53045
-22,23.0,V,pbe0,NAO/really_tight,-7.811988898293888e-19,-6.168107620054464e-19,-1.3890070214025602e-19,-6.168107620054464e-19,-2.069865082213976e-19,1.1182744107593819e-18,6.374419903514881e-20,9.931428241119169e-19,1.66305,,0.48545,0.49135,1.6200500000000002,,0.49875,0.49865,1.5172500000000002,,0.48695,0.48695,1.5354500000000002,,0.49085,0.49085,1.44365,,0.47995,0.47995,1.7795500000000002,,0.48545,0.49135,1.7061500000000005,,,0.49865,1.5981500000000002,,0.48695,0.48695,1.6012500000000005,,0.49085,0.49085,1.4895500000000002,,0.47995,0.47995
-23,24.0,Cr,pbe0,NAO/really_tight,-8.045137640152705e-19,-8.045137640152705e-19,-1.1873570719086722e-19,-1.1873570719086722e-19,5.580791968485874e-20,1.1582460033637457e-18,4.947200969706241e-20,1.1577873001951872e-18,1.58655,,0.44485,0.44485,1.5208500000000005,,0.44415,0.44415,1.4504500000000002,,0.44315,0.44315,1.41125,,0.44125,0.44115,1.3766500000000002,,0.43905,0.43905,1.7311500000000002,,,0.44485,1.6743500000000002,,,0.44415,1.5591500000000005,,0.44315,0.44315,1.50005,,0.44115,0.44115,1.44155,,0.43905,0.43905
-24,25.0,Mn,pbe0,NAO/really_tight,-8.070436008995136e-19,-8.070436008995136e-19,-1.4901043661750399e-19,-1.4901043661750399e-19,5.680506746854016e-19,1.1469144457883272e-18,5.834165946981121e-19,1.151932946822784e-18,1.45935,,0.40805,0.40805,1.3917500000000005,,0.40435,0.40435,1.31885,,0.40075,0.40075,1.27865,,0.40025,0.40025,1.2393500000000002,,0.39965,0.39965,1.5290500000000002,,0.40815,0.40805,1.4729500000000002,,0.40435,0.40435,1.4064500000000002,,0.40075,0.40075,1.36935,,0.40025,0.40025,1.3031500000000005,,0.39965,0.39965
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-26,27.0,Co,pbe0,NAO/really_tight,-9.48490161690221e-19,-6.822052029600193e-19,6.040045642753921e-20,-6.822052029600193e-19,-6.069254187719248e-19,1.2243439921162572e-18,-6.621315320780161e-20,1.2986875187582016e-18,1.46355,,0.35665,0.35975,1.31485,,0.35445,0.35445,1.2556500000000002,,0.35505000000000003,0.35505000000000003,1.2072500000000002,,0.35615,0.35615,1.2213500000000002,,0.35955000000000004,0.35955000000000004,1.4929500000000002,,0.35665,0.35975,1.37115,,0.35445,0.35445,1.3256500000000002,,0.35505000000000003,0.35505000000000003,1.2808500000000005,,0.35615,0.35615,1.25425,,0.35955000000000004,0.35955000000000004
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-28,29.0,Cu,pbe0,NAO/really_tight,-9.077484123998977e-19,-9.077484123998977e-19,-4.688193097187713e-19,-4.688193097187713e-19,-1.332803194268054e-19,1.3292052166666716e-18,-1.318399097723904e-19,1.3269531187023552e-18,1.38075,,0.31895,1.38075,1.27625,,0.31915,1.27625,1.2070500000000002,,0.31935,1.2070500000000002,1.1745500000000002,,0.31855,1.1745500000000002,1.14935,,0.31755,0.31755,1.38075,,0.31895,1.38075,1.3112500000000002,,0.31915,1.27625,1.2505500000000005,,0.31935,1.2070500000000002,1.1887500000000002,,0.31855,1.1745500000000002,1.14925,,0.31755,0.31755
-29,30.0,Zn,pbe0,NAO/really_tight,-1.0797004160506368e-18,-1.0797004160506368e-18,-2.0892383135232e-21,-2.0892383135232e-21,2.9045745082573153e-19,1.5023540574675061e-18,2.945105042588352e-19,1.5001131635251778e-18,1.1830500000000002,1.8935500000000005,0.29945,1.8935500000000005,1.14705,1.7827500000000005,0.29945,1.7827500000000005,1.11515,,0.29935,1.11515,1.0796500000000002,,0.29925,1.0796500000000002,1.05415,,0.29915,1.05415,1.1619500000000005,1.8935500000000005,0.29945,1.8935500000000005,1.1385500000000002,1.7827500000000005,0.29945,1.7827500000000005,1.11515,,0.29935,1.11515,1.0921500000000002,,0.29925,1.0796500000000002,1.06875,,0.29915,1.05415
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-32,33.0,As,pbe0,NAO/really_tight,-1.1372457937399103e-18,-1.1372457937399103e-18,-4.149925839663745e-19,-4.149925839663745e-19,2.896391182979725e-20,1.7204988270327262e-18,3.4244923092979197e-20,1.7174788634924927e-18,0.87275,1.1116500000000002,0.25245,1.1117500000000002,0.8671500000000001,1.07235,0.25245,1.07245,0.86065,1.0409500000000005,0.25245,1.0409500000000005,0.8521500000000001,1.01835,0.25245,1.01825,0.84375,1.00005,0.25235,1.00005,0.86905,1.1116500000000002,0.25245,1.1117500000000002,0.8632500000000001,1.07235,0.25245,1.07245,0.85665,1.0409500000000005,0.25245,1.0409500000000005,0.84965,1.01835,0.25245,1.01825,0.8421500000000001,1.00005,0.25235,1.00005
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-38,39.0,Y,pbe0,NAO/really_tight,-6.903474645469249e-19,-2.9909272939432317e-19,-1.544097718296e-19,-2.9909272939432317e-19,1.8871909921624204e-19,8.591311094586482e-19,1.9609680532619523e-19,8.443903379303617e-19,1.96145,,1.07865,1.07865,1.8754500000000005,,1.00625,1.00625,1.78645,,0.95805,0.95805,1.70385,,0.92415,0.92415,1.6342500000000002,,0.89985,1.6342500000000002,2.01135,,1.07865,1.07865,1.91515,,1.00625,1.00625,1.81135,,0.95805,0.95805,1.71395,,0.92415,0.92415,1.6342500000000002,,0.89985,1.6342500000000002
-39,40.0,Zr,pbe0,NAO/really_tight,-7.738320817269504e-19,-4.661276529958271e-19,-2.012942662840704e-19,-4.661276529958271e-19,5.547660718129949e-20,1.0451151233545537e-18,5.915236083993599e-20,1.1972152646564543e-18,1.86975,,0.93835,0.93805,1.78635,,0.90075,0.90075,1.70355,,0.87185,0.87185,1.58895,,0.82955,0.82955,1.5658500000000002,,0.83135,0.83135,1.9056500000000005,,0.93835,0.93805,1.82745,,0.90075,0.90075,1.7427500000000002,,0.87185,0.87185,1.6174500000000005,,0.82955,0.82955,1.5852500000000005,,0.83135,0.83135
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-41,42.0,Mo,pbe0,NAO/really_tight,-8.336012805658945e-19,-8.336012805658945e-19,-1.347238276898304e-19,-1.347238276898304e-19,2.0680030645100637e-20,1.1684796341620622e-18,1.646236477872e-20,1.167658310355936e-18,1.65355,,0.7331500000000001,0.7331500000000001,1.5921500000000002,,0.73075,0.73075,1.53615,,0.72785,0.72785,1.50775,,0.72255,0.72265,1.4833500000000002,,0.71745,0.71745,1.84795,,0.7331500000000001,0.7331500000000001,1.77195,,0.73075,0.73075,1.62305,,0.72785,0.72785,1.57475,,0.72265,0.72265,1.5289500000000005,,0.71745,0.71745
-42,43.0,Tc,pbe0,NAO/really_tight,-7.597072926379776e-19,-7.597072926379776e-19,-4.305641385439296e-19,-4.305641385439296e-19,1.643592886419084e-19,1.0682098296361814e-18,1.7644610907208324e-19,1.0699351495468607e-18,1.5918500000000002,,0.68165,0.68165,1.49835,,0.6768500000000001,0.67695,1.42755,,0.67255,0.67255,1.3942500000000002,,0.67145,0.67145,1.36665,,0.67025,0.67035,1.74365,,0.68165,0.68165,1.6322500000000002,,0.67695,0.67695,1.53045,,0.67255,0.67255,1.4847500000000002,,0.67145,0.67145,1.4143500000000002,,0.67025,0.67035
-43,44.0,Ru,pbe0,NAO/really_tight,-8.344119819360191e-19,-7.787203225970112e-19,1.1071040449727999e-20,-7.787203225970112e-19,-1.2933006804752278e-19,1.165973012814328e-18,-1.1851941334705918e-19,1.200118408693344e-18,1.5430500000000005,,0.64065,0.64065,1.4512500000000002,,0.63685,0.63675,1.3881500000000002,,0.63325,0.63325,1.3780500000000002,,0.63565,0.63565,1.3377500000000002,,0.63195,0.63195,1.6463500000000002,,0.6405500000000001,0.64065,1.5316500000000002,,0.63675,0.63675,1.4465500000000002,,0.63325,0.63325,1.4483500000000002,,0.63565,0.63565,1.38485,,0.63195,0.63195
-44,45.0,Rh,pbe0,NAO/really_tight,-8.57212557426624e-19,-8.211155181600002e-19,-4.048155580710528e-19,-8.211155181600002e-19,-1.3686430361549432e-19,1.2219506766999636e-18,3.6721888148736e-20,1.317703753070477e-18,1.6624500000000002,,0.61855,0.61845,1.6685500000000002,,0.61785,0.61795,1.3967500000000002,,0.60545,0.60545,1.4102500000000002,,0.60645,0.60645,1.3439500000000002,,0.60255,0.60265,1.6847500000000002,,1.6624500000000002,0.61845,1.65095,,0.61785,0.61795,1.47175,,0.60545,0.60545,1.4365500000000002,,0.60645,0.60645,1.3662500000000002,,0.60255,0.60265
-45,46.0,Pd,pbe0,NAO/really_tight,-8.73554758958784e-19,-8.73554758958784e-19,-3.610440927907968e-19,-3.610440927907968e-19,-4.575052190371573e-20,1.6138635860099533e-18,-4.5376846254297605e-20,1.6006337247141696e-18,1.6055500000000005,,0.58285,1.6055500000000005,1.54465,,0.58135,1.54465,1.4889500000000002,,0.5799500000000001,0.5799500000000001,1.3806500000000002,,0.57625,0.57625,1.3050500000000005,,0.57315,0.57325,1.6638500000000005,,0.58285,1.6055500000000005,1.5712500000000005,,0.58135,1.54465,1.4890500000000002,,0.5799500000000001,0.5799500000000001,1.3899500000000002,,0.57625,0.57625,1.31685,,0.57315,0.57325
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-47,48.0,Cd,pbe0,NAO/really_tight,-1.0166275290196034e-18,-1.0166275290196034e-18,-2.57662044157056e-20,-2.57662044157056e-20,2.7354006308802293e-19,1.4114345300652003e-18,2.7742168842138243e-19,1.4098225000599937e-18,1.3139500000000002,1.97915,0.51895,1.97915,1.2769500000000005,1.8895500000000005,0.51875,1.8895500000000005,1.24445,,0.5185500000000001,1.24445,1.20945,,0.51825,1.20945,1.1829500000000002,,0.51775,1.1829500000000002,1.29275,1.97915,0.51895,1.97915,1.26825,1.8895500000000005,0.51875,1.8895500000000005,1.24445,,0.5185500000000001,1.24445,1.2213500000000002,,0.51825,1.20945,1.1970500000000002,,0.51775,1.1829500000000002
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-58,59.0,Pr,pbe0,NAO/really_tight,-5.704405662462529e-19,-2.177934811250688e-19,-9.5185313041728e-20,-2.177934811250688e-19,-6.69951644012236e-19,8.436686695209626e-19,2.2726234495399677e-19,9.52766371091136e-19,2.21315,,,0.38355,2.10545,,,0.36475,2.03535,,,0.36605,1.9298500000000005,,,0.36385,1.89685,,,0.36655,2.24795,,,0.38355,2.15915,,,0.36475,2.07635,,,0.36605,1.96775,,,0.36385,1.91835,,,0.36655
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-61,62.0,Sm,pbe0,NAO/really_tight,-5.88631679598816e-19,-5.88631679598816e-19,-1.1646862727243522e-19,-1.1646862727243522e-19,2.1660766214173193e-19,8.743801843255868e-19,2.1691548833687036e-19,7.6969686386866555e-19,2.22215,,,1.74775,2.11665,,,0.32585000000000003,1.95135,,,0.32345,1.9784500000000005,,,0.32575,1.8070500000000005,,,0.32335,2.13215,,,1.74775,2.18845,,,0.32585000000000003,2.01915,,,0.32345,2.03615,,,0.32575,1.8573500000000005,,,0.32335
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-93,94.0,Pu,pbe0,NAO/really_tight,-6.6224528661809275e-19,-5.36673091786272e-19,-4.4276150915807995e-20,-5.36673091786272e-19,1.971527678833615e-19,5.997397944126889e-19,2.0653498601070719e-19,7.535949888296256e-19,2.16145,,,0.52185,2.00415,,,0.52395,1.8694500000000005,,,0.5256500000000001,1.83895,,,0.52525,1.7432500000000002,,,0.52745,2.28855,,,0.52185,2.12185,,,0.52395,1.96065,,,0.5256500000000001,1.9216500000000003,,,0.52525,1.7849500000000005,,,0.52745
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-96,97.0,Bk,pbe0,NAO/really_tight,-6.659687450848321e-19,-6.14242472882304e-20,-5.9312578502016e-21,-6.14242472882304e-20,-2.4565304147367954e-19,4.050958107758914e-19,2.8647558850552323e-19,9.694402231838016e-19,1.93965,,,0.49295,1.8534500000000005,,,0.47315,1.7672500000000002,,,0.47195,1.6523500000000002,,,0.46865,1.66745,,,0.47175,1.99305,,,0.49295,1.91735,,,0.47315,1.82025,,,0.47195,1.6907500000000002,,,0.46865,1.68155,,,0.47175
-97,98.0,Cf,pbe0,NAO/really_tight,-6.797779053795072e-19,-3.015088117384896e-19,2.89369119482688e-20,-3.015088117384896e-19,-4.364505514535229e-19,1.5792486728121842e-19,5.694648406841857e-19,1.1849441939177471e-18,1.94765,,,0.45475,1.92425,,,0.46145,1.7471500000000002,,,0.45865,1.6500500000000002,,,0.45635,1.6386500000000002,,,0.45955,1.98995,,,0.45475,1.9720500000000003,,,0.46145,1.7818500000000002,,,0.45865,1.6746500000000002,,,0.45635,1.6719500000000005,,,0.45955
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-99,100.0,Fm,pbe0,NAO/really_tight,-7.110844365499393e-19,-7.110844365499393e-19,-1.7484393245128323e-19,-1.7484393245128323e-19,7.313969919921733e-19,9.433869086960487e-19,1.338282109588032e-19,1.0061124438572927e-18,2.08065,,,0.43955,1.8893500000000003,,,1.8893500000000003,1.7169500000000002,,,1.7169500000000002,1.64095,,,0.43575,1.5871500000000005,,,0.43575,2.08945,,,0.43955,1.90515,,,1.8893500000000003,1.7181500000000005,,,1.7169500000000002,1.6737500000000003,,,0.43575,1.61255,,,0.43575
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diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe_really_tight.csv
deleted file mode 100644
index a18e1ac7..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbe_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_up_s_neg_1.0,r_up_p_neg_1.0,r_up_d_neg_1.0,r_up_val_neg_1.0,r_up_s_neg_0.5,r_up_p_neg_0.5,r_up_d_neg_0.5,r_up_val_neg_0.5,r_up_s_0.0,r_up_p_0.0,r_up_d_0.0,r_up_val_0.0,r_up_s_0.5,r_up_p_0.5,r_up_d_0.5,r_up_val_0.5,r_up_s_1.0,r_up_p_1.0,r_up_d_1.0,r_up_val_1.0,r_dn_s_neg_1.0,r_dn_p_neg_1.0,r_dn_d_neg_1.0,r_dn_val_neg_1.0,r_dn_s_neg_0.5,r_dn_p_neg_0.5,r_dn_d_neg_0.5,r_dn_val_neg_0.5,r_dn_s_0.0,r_dn_p_0.0,r_dn_d_0.0,r_dn_val_0.0,r_dn_s_0.5,r_dn_p_0.5,r_dn_d_0.5,r_dn_val_0.5,r_dn_s_1.0,r_dn_p_1.0,r_dn_d_1.0,r_dn_val_1.0
-0,1.0,H,pbe,NAO/really_tight,-1.2166897214822783e-18,-1.2166897214822783e-18,2.001342904106112e-19,2.001342904106112e-19,-8.966123864327533e-20,2.1798105405106037e-18,-1.0721125075745278e-19,2.226576893458176e-18,0.62725,,,0.62725,0.5759500000000001,,,0.5759500000000001,0.5206500000000001,,,0.5206500000000001,0.48305,,,0.48305,0.52885,,,0.52885,0.62725,,,0.62725,0.61915,,,0.5759500000000001,,,,2.64785,,,,2.16395,0.52885,,,0.52885
-1,2.0,He,pbe,NAO/really_tight,-2.5256744293823613e-18,-2.5256744293823613e-18,2.8070935484726404e-19,2.8070935484726404e-19,3.0944770433812258e-19,3.924371335830383e-18,2.9296440381976323e-19,3.99845125540345e-18,2.86545,,,2.86545,2.78505,,,2.78505,0.29645,,,0.29645,0.27575,,,0.27575,0.25985,,,0.25985,2.52555,,,2.86545,2.53305,,,2.78505,0.29645,,,0.29645,0.28385,,,0.27575,,,,1.1618500000000005
-2,3.0,Li,pbe,NAO/really_tight,-5.079332475623615e-19,-5.079332475623615e-19,-1.8554326792498559e-19,-1.8554326792498559e-19,-2.2138504168319206e-20,8.931517972283852e-19,-2.99382723362688e-20,9.088891621539072e-19,2.05485,,,2.05485,1.8209500000000003,,,1.8209500000000003,1.6159500000000002,,,1.6159500000000002,1.5395500000000002,,,1.5395500000000002,0.19085,,,0.19085,2.05485,,,2.05485,1.83655,,,1.8209500000000003,1.47565,,,1.6159500000000002,1.4988500000000002,,,1.5395500000000002,0.19085,,,0.19085
-3,4.0,Be,pbe,NAO/really_tight,-8.933784902879425e-19,-8.933784902879425e-19,-3.100564240104576e-19,-3.100564240104576e-19,1.311116713114044e-19,1.4414208693841735e-18,1.427875826223168e-19,1.4490293641475903e-18,1.1727500000000002,1.6057500000000002,,1.6057500000000002,1.12515,1.37745,,1.37745,1.08115,,,1.08115,1.03685,,,1.03685,1.00455,,,1.00455,1.16565,1.6057500000000002,,1.6057500000000002,1.1256500000000005,1.37745,,1.37745,1.08115,,,1.08115,1.0450500000000005,,,1.03685,0.99385,,,1.00455
-4,5.0,B,pbe,NAO/really_tight,-1.3903015801121669e-18,-6.390457691489088e-19,-4.659818549233343e-19,-6.390457691489088e-19,-5.2385559999289e-20,1.3688965580725547e-18,-3.6726694678598395e-20,1.349040725596704e-18,0.8179500000000001,0.91675,,0.91675,0.81205,0.87415,,0.87415,0.80155,0.8319500000000001,,0.8319500000000001,0.78735,0.7867500000000001,,0.7867500000000001,0.77125,0.73955,,0.77125,0.8199500000000001,0.91675,,0.91675,0.8147500000000001,0.87415,,0.87415,0.80445,0.8319500000000001,,0.8319500000000001,0.78935,0.7867500000000001,,0.7867500000000001,0.77125,0.73955,,0.77125
-5,6.0,C,pbe,NAO/really_tight,-1.9036485824762114e-18,-9.759434580876288e-19,-5.772674408274817e-19,-9.759434580876288e-19,-2.3716685262245393e-19,1.8742637858988316e-18,-2.2153776788787843e-19,1.8547020867107714e-18,0.6486500000000001,0.66205,,0.66205,0.64535,0.65035,,0.65035,0.63975,0.63215,,0.63215,0.63225,0.60875,,0.60875,0.62355,0.58235,,0.58235,0.65625,0.66205,,0.66205,0.6526500000000001,0.65035,,0.65035,0.64635,0.63215,,0.63215,0.63765,0.60875,,0.60875,0.62755,0.58235,,0.58235
-6,7.0,N,pbe,NAO/really_tight,-1.3298258213834494e-18,-1.3298258213834494e-18,-6.621283277247743e-19,-6.621283277247743e-19,3.87202553301954e-20,2.3894214820826624e-18,5.80196219690304e-20,2.372097789395578e-18,0.54205,0.52505,,0.52505,0.5387500000000001,0.52035,,0.52035,0.53345,0.50985,,0.50985,0.5265500000000001,0.49435,,0.49435,0.51895,0.47715,,0.47715,0.54955,0.52505,,0.52505,0.5478500000000001,0.52035,,0.52035,0.54405,0.50985,,0.50985,0.53535,0.49435,,0.49435,0.52585,0.47715,,0.47715
-7,8.0,O,pbe,NAO/really_tight,-1.6378122331998337e-18,-1.1521043797212095e-18,4.680230279382337e-19,-1.1521043797212095e-18,-2.84199731062388e-19,2.2004114469763407e-18,-2.6089844093107196e-19,2.1796859902972227e-18,0.46485,0.44185,,0.44185,0.46255,0.43715,,0.43715,0.45895,0.42855,,0.42855,0.45445,0.41715,,0.41715,0.44935,0.40495,,0.40485,0.46765,0.44185,,0.44185,0.46655,0.43715,,0.43715,0.46415,0.42855,,0.42855,0.46065,0.41715,,0.41715,0.45655,0.40495,,0.40485
-8,9.0,F,pbe,NAO/really_tight,-1.898912548385126e-18,-1.6384306733754625e-18,2.7464992286739837e-19,-1.6384306733754625e-18,-6.201072093204139e-19,2.8601215629038366e-18,-5.91195162192096e-19,2.8400551280923588e-18,0.40785,0.38565,,0.38565,0.40615,0.37975,,0.37975,0.40365,0.37205,,0.37205,0.40085,0.36395,,0.36395,0.39775,0.35635,,0.35645,0.40785,0.38565,,0.38565,0.40695,0.37975,,0.37975,0.40525,0.37205,,0.37205,0.40295,0.36395,,0.36395,0.40045,0.35635,,0.35645
-9,10.0,Ne,pbe,NAO/really_tight,-2.1362974452293373e-18,-2.1362974452293373e-18,4.407684014418047e-19,4.407684014418047e-19,2.7923219430586473e-19,3.523005072573485e-18,2.7185572684072324e-19,3.50257759126585e-18,2.43305,,,2.43305,2.34295,,,2.34295,0.36035,0.32915,,0.32915,0.35815,0.32455,,0.32455,0.35565,0.32065,,0.32075000000000004,2.31265,,,2.43305,2.24725,,,2.34295,0.36035,0.32915,,0.32915,0.35865,0.32455,,0.32455,0.35665,0.32065,,0.32075000000000004
-10,11.0,Na,pbe,NAO/really_tight,-4.778651989198081e-19,-4.778651989198081e-19,-2.0805224727060478e-19,-2.0805224727060478e-19,-3.29044288579915e-20,8.569559818182885e-19,-3.5026785283929606e-20,8.582187243444865e-19,2.11685,,,2.11685,1.9159500000000005,,,1.9159500000000005,1.7391500000000002,,,1.7391500000000002,1.6480500000000002,,,1.6480500000000002,0.32115,0.28655,,0.28655,2.11685,,,2.11685,1.90805,,,1.9159500000000005,1.6366500000000002,,,1.7391500000000002,1.60095,,,1.6480500000000002,0.32115,0.28655,,0.28655
-11,12.0,Mg,pbe,NAO/really_tight,-7.517028182404609e-19,-7.517028182404609e-19,-1.706382188216832e-19,-1.706382188216832e-19,1.1472215702315136e-19,1.2232281712670458e-18,1.2030744245587198e-19,1.2223534158368063e-18,1.45975,2.24455,,2.24455,1.4043500000000002,2.01655,,2.01655,1.3523500000000002,,,1.3523500000000002,1.30005,,,1.30005,1.2612500000000002,,,1.2612500000000002,1.42335,2.24455,,2.24455,1.39085,2.01655,,2.01655,1.3523500000000002,,,1.3523500000000002,1.30415,,,1.30005,1.24445,,,1.2612500000000002
-12,13.0,Al,pbe,NAO/really_tight,-1.149375872935987e-18,-4.62590047017101e-19,-3.3456171542559357e-19,-4.62590047017101e-19,-8.832609532140906e-21,9.51130439172414e-19,-5.6492747649408005e-21,9.439672170897023e-19,1.16355,1.5911500000000005,,1.5911500000000005,1.13675,1.48965,,1.48965,1.1094500000000005,1.3943500000000002,,1.3943500000000002,1.08235,1.31425,,1.31425,1.05655,1.2505500000000005,,1.05655,1.1379500000000002,1.5911500000000005,,1.5911500000000005,1.12095,1.48965,,1.48965,1.10105,1.3943500000000002,,1.3943500000000002,1.07915,1.31425,,1.31425,1.05655,1.2505500000000005,,1.05655
-13,14.0,Si,pbe,NAO/really_tight,-1.5477074222226624e-18,-7.332249152727745e-19,-4.726837597281409e-19,-7.332249152727745e-19,-1.9724946309750642e-19,1.3216316840414187e-18,-1.94520263531328e-19,1.3142062015072704e-18,0.97325,1.2513500000000002,,1.2514500000000002,0.96115,1.1847500000000002,,1.1847500000000002,0.94805,1.1326500000000002,,1.1326500000000002,0.93435,1.09285,,1.09285,0.92075,1.06305,,1.06305,0.96435,1.2513500000000002,,1.2514500000000002,0.95585,1.1847500000000002,,1.1847500000000002,0.94535,1.1326500000000002,,1.1326500000000002,0.93325,1.09285,,1.09285,0.92035,1.06305,,1.06305
-14,15.0,P,pbe,NAO/really_tight,-1.0081247776930176e-18,-1.0081247776930176e-18,-5.999222182455935e-19,-5.999222182455935e-19,-6.147730833320244e-20,1.6866219649261502e-18,-5.698782022523519e-20,1.6817903792641727e-18,0.84855,1.0396500000000002,,1.0396500000000002,0.84125,0.99735,,0.99735,0.83335,0.96295,,0.96295,0.82475,0.93635,,0.93645,0.81615,0.91485,,0.91485,0.84855,1.0396500000000002,,1.0396500000000002,0.84185,0.99735,,0.99735,0.83435,0.96295,,0.96295,0.82625,0.93635,,0.93645,0.81755,0.91485,,0.91485
-15,16.0,S,pbe,NAO/really_tight,-1.2295904476329599e-18,-9.57838862272589e-19,6.696361273698433e-19,-9.57838862272589e-19,-3.1137940373114963e-19,1.6459396970838007e-18,-3.07073171142528e-19,1.6379628378021887e-18,0.75685,0.89505,,0.89505,0.75195,0.8673500000000001,,0.8673500000000001,0.7464500000000001,0.8442500000000001,,0.8442500000000001,0.74055,0.8250500000000001,,0.8250500000000001,0.7342500000000001,0.80915,,0.80915,0.75785,0.89505,,0.89505,0.75355,0.8673500000000001,,0.8673500000000001,0.74865,0.8442500000000001,,0.8442500000000001,0.74305,0.8250500000000001,,0.8250500000000001,0.73695,0.80915,,0.80915
-16,17.0,Cl,pbe,NAO/really_tight,-1.4401116490762175e-18,-1.300744713539309e-18,7.576420869737665e-19,-1.300744713539309e-18,-5.581096606203026e-19,2.09313910730708e-18,-5.554489996054271e-19,2.0859089905051774e-18,0.6859500000000001,0.79115,,0.79115,0.68225,0.77135,,0.77135,0.67805,0.75455,,0.75455,0.67355,0.7403500000000001,,0.7403500000000001,0.6687500000000001,0.72845,,0.72845,0.6859500000000001,0.79115,,0.79115,0.6827500000000001,0.77135,,0.77135,0.67915,0.75455,,0.75455,0.67515,0.7403500000000001,,0.7403500000000001,0.6707500000000001,0.72845,,0.72845
-17,18.0,Ar,pbe,NAO/really_tight,-1.6451710304191681e-18,-1.6451710304191681e-18,6.945259411739712e-19,6.945259411739712e-19,3.099292336175008e-19,2.5440628700119497e-18,3.0857601281283844e-19,2.5342316547140547e-18,2.48335,,,2.48335,2.43705,,,2.43705,0.62225,0.68345,,0.68345,0.61995,0.67715,,0.67715,0.61755,0.67205,,0.67205,2.45115,,,2.48335,2.41255,,,2.43705,0.62225,0.68345,,0.68345,0.62015,0.67715,,0.67715,0.61795,0.67205,,0.67205
-18,19.0,K,pbe,NAO/really_tight,-3.9952677304579203e-19,-3.9952677304579203e-19,-2.2983704278362243e-19,-2.2983704278362243e-19,-2.822054994259399e-20,7.135374843120413e-19,-2.88023291121216e-20,7.141958635475328e-19,2.58925,,,2.58925,2.35785,,,2.35785,2.18205,,,2.18205,2.11005,,,2.11005,0.57015,0.61165,,0.61165,2.58925,,,2.58925,2.34305,,,2.35785,2.09835,,,2.18205,2.06645,,,2.11005,0.57015,0.61165,,0.61165
-19,20.0,Ca,pbe,NAO/really_tight,-5.952855191049984e-19,-5.952855191049984e-19,-2.996326629155328e-19,-2.996326629155328e-19,1.6862385983528512e-19,9.735374101758088e-19,2.046364067150592e-19,9.718338750552768e-19,1.9922500000000003,,0.67495,2.02365,1.92825,,0.68905,2.02445,1.8012500000000002,,,1.8012500000000002,1.72375,,,1.72375,1.6563500000000002,,,1.6563500000000002,1.98155,,2.02365,2.02365,1.93245,,2.02445,2.02445,1.8012500000000002,,,1.8012500000000002,1.72175,,,1.72375,1.61695,,,1.6563500000000002
-20,21.0,Sc,pbe,NAO/really_tight,-6.182559253174079e-19,-5.299295303893249e-19,-4.232854501556352e-19,-5.299295303893249e-19,1.2749156877802344e-19,1.1161716212363697e-18,1.47296107633248e-19,9.195933041574722e-19,1.84575,,0.62675,0.62675,1.7512500000000002,,0.59965,0.59965,1.64135,,0.57975,0.57975,1.6052500000000005,,0.5841500000000001,0.5841500000000001,1.5436500000000002,,0.57335,1.5436500000000002,1.89815,,0.62675,0.62675,1.79825,,0.59965,0.59965,1.6721500000000002,,0.57975,0.57975,1.6202500000000002,,0.5841500000000001,0.5841500000000001,1.5437500000000002,,0.57335,1.5436500000000002
-21,22.0,Ti,pbe,NAO/really_tight,-6.747390599070911e-19,-4.721518370900352e-19,-1.6778794661328e-19,-4.721518370900352e-19,1.4549228107239833e-20,1.052589711478674e-18,3.6016930435584e-21,1.0733397748660607e-18,1.73155,,0.5478500000000001,0.5478500000000001,1.63095,,0.53085,0.53085,1.57655,,0.53145,0.53145,1.5028500000000002,,0.52485,0.52485,1.45745,,0.5206500000000001,0.52385,1.82405,,0.5478500000000001,0.5478500000000001,1.7120500000000003,,0.53085,0.53085,1.63495,,0.53145,0.53145,1.4955500000000002,,0.52485,0.52485,1.4585500000000002,,0.52385,0.52385
-22,23.0,V,pbe,NAO/really_tight,-6.781372765198079e-19,-4.667124474624193e-19,-2.4575947404113283e-19,-4.667124474624193e-19,3.3157827027757025e-20,1.1442204739199076e-18,-8.49361891984704e-20,1.225769256392352e-18,1.64145,,0.49055,0.49065,1.5458500000000002,,0.48145,0.48145,1.5053500000000002,,0.48725,0.48725,1.42155,,0.47735,0.47745,1.3947500000000002,,0.47805,0.47805,1.7645500000000005,,0.49055,0.49065,1.6556500000000005,,0.48145,0.48145,1.5256500000000002,,0.48725,0.48725,1.4367500000000002,,0.47735,0.47745,1.41965,,0.47805,0.47805
-23,24.0,Cr,pbe,NAO/really_tight,-5.785972474227456e-19,-5.785972474227456e-19,-2.301718976973696e-19,-2.301718976973696e-19,4.067700533310702e-20,1.2036897372850868e-18,3.56516341660416e-20,1.2416115788188222e-18,1.5632500000000005,,0.44625,0.44635,1.4992500000000002,,0.44545,0.44545,1.4310500000000002,,0.44445,0.44445,1.36685,,0.44055,0.44065,1.33285,,0.44005,0.44015,1.70975,,0.44625,0.44635,1.62705,,0.44545,0.44545,1.4744500000000005,,0.44445,0.44445,1.40765,,0.44055,0.44065,1.37535,,0.44015,0.44015
-24,25.0,Mn,pbe,NAO/really_tight,-6.987396656866752e-19,-6.987396656866752e-19,-5.816461895321281e-19,-5.816461895321281e-19,2.317037323550499e-19,1.1682950794299003e-18,2.501702662781952e-19,1.1189953998523777e-18,1.44955,,0.41075,0.41085,1.37945,,0.40605,0.40605,1.3051500000000005,,0.40165,0.40165,1.2772500000000002,,0.40225,0.40225,1.2290500000000002,,0.40045,0.40045,1.5177500000000002,,0.41075,0.41085,1.45955,,0.40605,0.40605,1.39125,,0.40165,0.40165,1.3462500000000002,,0.40225,0.40225,1.2575500000000002,,0.40045,0.40045
-25,26.0,Fe,pbe,NAO/really_tight,-8.60296747421664e-19,-7.117092854320512e-19,-1.6878289829479685e-19,-7.117092854320512e-19,1.363019235733347e-20,1.2572224315833281e-18,2.77689251917056e-20,1.1478602138527105e-18,1.4442500000000005,,0.37955,0.37955,1.3417500000000002,,0.37815,0.37815,1.2670500000000002,,0.37695,0.37695,1.2404500000000005,,0.38065,0.38065,1.1846500000000002,,0.37805,0.37805,1.52435,,0.37955,0.37955,1.4267500000000002,,0.37815,0.37815,1.34065,,0.37705,0.37695,1.29235,,0.38065,0.38065,1.2207500000000002,,0.37805,0.37805
-26,27.0,Co,pbe,NAO/really_tight,-8.143495262903617e-19,-6.530840407003584e-19,-4.7957952790406393e-20,-6.530840407003584e-19,-8.296650370304294e-20,1.306336184976251e-18,-1.313512459030464e-19,1.3614543900546623e-18,1.4041500000000002,,0.35635,0.35635,1.2996500000000002,,0.35495,0.35495,1.25635,,0.35675,0.35675,1.19765,,0.35685,0.35685,1.17765,,0.35915,0.35915,1.45405,,0.35635,0.35635,1.35455,,0.35495,0.35495,1.30225,,0.35675,0.35675,1.23185,,0.35685,0.35685,1.20195,,0.35915,0.35915
-27,28.0,Ni,pbe,NAO/really_tight,-7.7695472396088965e-19,-6.152310158573377e-19,1.2649184421216001e-20,-6.152310158573377e-19,-1.149930850888685e-19,1.315707335258404e-18,-1.965934800786432e-19,1.3544192325127298e-18,1.37285,,0.33545,0.33545,1.27665,,0.33505,1.27665,1.2451500000000002,,0.33765,0.33765,1.18395,,0.33785,0.33785,1.14735,,0.33885,0.33885,1.39555,,0.33545,0.33545,1.30465,,0.33515,1.27665,1.2626500000000005,,0.33765,0.33765,1.1988500000000002,,0.33785,0.33785,1.1585500000000002,,0.33885,0.33885
-28,29.0,Cu,pbe,NAO/really_tight,-7.758139742068799e-19,-7.758139742068799e-19,-6.463068335943743e-19,-6.463068335943743e-19,-1.5938789000188459e-19,1.3719412400569074e-18,-1.860095013216384e-19,1.3664051158129343e-18,1.3553500000000005,,0.31945,0.31945,1.2547500000000005,,0.31905,0.31905,1.19775,,0.31975000000000003,1.19775,1.1583500000000002,,0.31895,1.1583500000000002,1.13075,,0.31795,0.31795,1.3553500000000005,,0.31945,0.31945,1.2609500000000002,,1.2547500000000005,0.31905,1.20375,,0.31975000000000003,1.19775,1.1604500000000002,,0.31895,1.1583500000000002,1.13075,,0.31795,0.31795
-29,30.0,Zn,pbe,NAO/really_tight,-9.534440918017343e-19,-9.534440918017343e-19,-1.1389873597267198e-19,-1.1389873597267198e-19,2.3306886213662253e-19,1.5458474553817844e-18,2.3813791985598717e-19,1.5405184557251328e-18,1.1684500000000002,1.84765,0.29985,1.84765,1.1362500000000002,1.7193500000000002,0.29985,1.7193500000000002,1.10725,,0.29975,1.10725,1.07455,,0.29965,1.07455,1.05025,,0.29955,1.05025,1.1518500000000005,1.84765,0.29985,1.84765,1.1297500000000005,1.7193500000000002,0.29985,1.7193500000000002,1.10725,,0.29975,1.10725,1.0772500000000005,,0.29965,1.07455,1.0511500000000005,,0.29955,1.05025
-30,31.0,Ga,pbe,NAO/really_tight,-1.3458075331759294e-18,-4.389979962758207e-19,-3.1546697445889924e-19,-4.389979962758207e-19,1.3872467100030478e-20,9.382313030214067e-19,1.81815002928384e-20,9.29472325201325e-19,1.0413500000000002,1.5756500000000002,0.28245000000000003,1.5756500000000002,1.02445,1.4440500000000005,0.28245000000000003,1.4440500000000005,1.00655,1.34075,0.28235,1.34075,0.98865,1.2673500000000002,0.28235,1.2673500000000002,0.97195,1.21395,0.28215,0.97195,1.0237500000000002,1.5756500000000002,0.28245000000000003,1.5756500000000002,1.0133500000000002,1.4440500000000005,0.28245000000000003,1.4440500000000005,1.0006500000000005,1.34075,0.28235,1.34075,0.98645,1.2673500000000002,0.28235,1.2673500000000002,0.97195,1.21395,0.28215,0.97195
-31,32.0,Ge,pbe,NAO/really_tight,-1.7165992685276737e-18,-6.991770599041537e-19,-4.557904094384256e-19,-6.991770599041537e-19,-1.7777508734143817e-19,1.2699227542795833e-18,-1.754928139827072e-19,1.2627346753874498e-18,0.94025,1.29005,0.26675,1.29015,0.93225,1.21995,0.26675,1.21985,0.92375,1.16535,0.26665,1.16535,0.91505,1.1238500000000002,0.26665,1.1238500000000002,0.90655,1.09295,0.26655,1.09295,0.93305,1.29005,0.26675,1.29015,0.92745,1.21995,0.26675,1.21985,0.92075,1.16535,0.26665,1.16535,0.91325,1.1238500000000002,0.26665,1.1238500000000002,0.90565,1.09295,0.26655,1.09295
-32,33.0,As,pbe,NAO/really_tight,-9.463881059637312e-19,-9.463881059637312e-19,-5.784626645865984e-19,-5.784626645865984e-19,-7.45954528960702e-20,1.5814552491901676e-18,-6.853791148458241e-20,1.5769519520821249e-18,0.86865,1.1204500000000002,0.25245,1.1203500000000002,0.86355,1.0776500000000002,0.25245,1.0776500000000002,0.85745,1.0434500000000002,0.25255,1.0434500000000002,0.84995,1.01795,0.25245,1.01795,0.8421500000000001,0.99805,0.25245,0.99805,0.86545,1.1204500000000002,0.25245,1.1203500000000002,0.8602500000000001,1.0776500000000002,0.25245,1.0776500000000002,0.8540500000000001,1.0434500000000002,0.25255,1.0434500000000002,0.84775,1.01795,0.25245,1.01795,0.84075,0.99805,0.25245,0.99805
-33,34.0,Se,pbe,NAO/really_tight,-1.1366770210395264e-18,-8.971676379961346e-19,7.988372522477759e-19,-8.971676379961346e-19,-3.0965571482814544e-19,1.530043021230613e-18,-3.050271915977664e-19,1.5212779166859455e-18,0.80815,1.0047500000000005,0.23965,1.00465,0.80445,0.97665,0.23975,0.97665,0.80005,0.95365,0.23975,0.95365,0.79495,0.93485,0.23975,0.93485,0.78945,0.91975,0.23975,0.91975,0.80765,1.0047500000000005,0.23965,1.00465,0.80395,0.97665,0.23975,0.97665,0.79945,0.95365,0.23975,0.95365,0.79435,0.93485,0.23975,0.93485,0.7886500000000001,0.91975,0.23975,0.91975
-34,35.0,Br,pbe,NAO/really_tight,-1.3123941397491456e-18,-1.1933299863510142e-18,8.976354735694081e-19,-1.1933299863510142e-18,-5.328856984632673e-19,1.900055565218327e-18,-5.304582486741888e-19,1.8935260305859966e-18,0.75775,0.91905,0.22815,0.91905,0.75485,0.8986500000000001,0.22815,0.8986500000000001,0.7513500000000001,0.8815500000000001,0.22815,0.8814500000000001,0.74755,0.8673500000000001,0.22815,0.8673500000000001,0.7432500000000001,0.85565,0.22815,0.85555,0.75775,0.91905,0.22815,0.91905,0.75495,0.8986500000000001,0.22815,0.8986500000000001,0.75155,0.8815500000000001,0.22815,0.8814500000000001,0.74765,0.8673500000000001,0.22815,0.8673500000000001,0.7433500000000001,0.85565,0.22815,0.85555
-35,36.0,Kr,pbe,NAO/really_tight,-1.480861409249645e-18,-1.480861409249645e-18,6.770365811813184e-19,6.770365811813184e-19,3.0033458770536204e-19,2.257039290639611e-18,3.00632421126912e-19,2.251301683070362e-18,2.55965,,,2.55965,2.50795,,,2.50795,0.70925,0.8218500000000001,0.21765,0.82175,0.7069500000000001,0.81315,0.21765,0.81315,0.70465,0.80605,0.21765,0.80605,2.53015,,,2.55965,2.48655,,,2.50795,0.70925,0.8218500000000001,0.21765,0.82175,0.7071500000000001,0.81315,0.21765,0.81315,0.70475,0.80605,0.21765,0.80605
-36,37.0,Rb,pbe,NAO/really_tight,-3.8059705627104005e-19,-3.8059705627104005e-19,-2.4060847620526076e-19,-2.4060847620526076e-19,-3.025942703698788e-20,6.844740036172293e-19,-2.99943485179968e-20,6.833539635971328e-19,2.74275,,,2.74275,2.48035,,,2.48035,2.29235,,,2.29235,2.21935,,,2.21935,0.66745,0.75585,0.20815,0.75585,2.74275,,,2.74275,2.46205,,,2.48035,2.21375,,,2.29235,2.17605,,,2.21935,0.66745,0.75585,0.20815,0.75585
-37,38.0,Sr,pbe,NAO/really_tight,-5.617343384888256e-19,-5.617343384888256e-19,-1.74428968706496e-19,-1.74428968706496e-19,1.3643860047939132e-19,9.124863707032078e-19,1.36873948714944e-19,9.100988055026112e-19,2.16625,,1.97715,2.26645,2.05725,,1.20185,2.26595,1.95895,,,1.95895,1.8757500000000005,,,1.8757500000000005,1.8071500000000005,,,1.8071500000000005,2.14265,,1.97715,2.26645,2.04225,,2.26595,2.26595,1.95895,,,1.95895,1.87425,,,1.8757500000000005,1.77035,,,1.8071500000000005
-38,39.0,Y,pbe,NAO/really_tight,-5.884970967626689e-19,-3.9894197857920007e-19,-3.151305173685312e-19,-3.9894197857920007e-19,1.2548561160887747e-19,1.008432504554367e-18,1.3438897277608322e-19,9.939471167755583e-19,1.95725,,1.05235,1.05235,1.8693500000000003,,0.98615,0.98615,1.7790500000000002,,0.94185,0.94185,1.6963500000000002,,0.91125,0.91125,1.6379500000000002,,0.89375,1.6379500000000002,2.00605,,1.05235,1.05235,1.90945,,0.98615,0.98615,1.80465,,0.94185,0.94185,1.7065500000000002,,0.91125,0.91125,1.6378500000000005,,0.89375,1.6379500000000002
-39,40.0,Zr,pbe,NAO/really_tight,-6.699213148083457e-19,-4.3143251827240325e-19,-3.08210716543296e-19,-4.3143251827240325e-19,-1.9544199566930698e-20,1.0414031957530894e-18,-2.97412046119104e-20,1.031295455983027e-18,1.82195,,0.8905500000000001,0.8905500000000001,1.7354500000000002,,0.8631500000000001,0.8631500000000001,1.6968500000000002,,0.8692500000000001,0.8692500000000001,1.6233500000000003,,0.84585,0.84585,1.56845,,0.8299500000000001,0.8299500000000001,1.91255,,0.8905500000000001,0.8905500000000001,1.80975,,0.8631500000000001,0.8631500000000001,1.6806500000000002,,0.8692500000000001,0.8692500000000001,1.6118500000000002,,0.84585,0.84585,1.5592500000000002,,1.56845,0.8299500000000001
-40,41.0,Nb,pbe,NAO/really_tight,-7.109786928929664e-19,-5.88351298690176e-19,-2.796727465736064e-19,-5.88351298690176e-19,4.428175854600124e-21,1.1556594654459553e-18,7.1729447313216e-21,1.2128460997689792e-18,1.7685500000000005,,0.8329500000000001,0.8329500000000001,1.6758500000000005,,0.8097500000000001,0.8097500000000001,1.59685,,0.79015,0.79025,1.53815,,0.7754500000000001,0.7754500000000001,1.5207500000000005,,0.77375,0.7736500000000001,1.7493500000000002,,0.8329500000000001,0.8329500000000001,1.6706500000000002,,0.8097500000000001,0.8097500000000001,1.5974500000000005,,0.79015,0.79025,1.5399500000000002,,0.7754500000000001,0.7754500000000001,1.5331500000000002,,0.7736500000000001,0.7736500000000001
-41,42.0,Mo,pbe,NAO/really_tight,-7.322251570613953e-19,-7.322251570613953e-19,-2.54698017408576e-19,-2.54698017408576e-19,1.1415348201937255e-21,1.2071345323770575e-18,-1.0878779255232001e-21,1.2046830098860034e-18,1.63705,,0.73605,0.73605,1.57875,,0.73355,0.73345,1.52455,,0.7301500000000001,0.7301500000000001,1.4846500000000002,,0.72485,0.72485,1.4524500000000002,,0.71945,0.71945,1.81535,,0.73605,0.73605,1.71185,,0.73355,0.73345,1.5452500000000002,,0.7301500000000001,0.7301500000000001,1.50995,,0.72485,0.72485,1.47565,,0.71945,0.71945
-42,43.0,Tc,pbe,NAO/really_tight,-7.956409098892801e-19,-5.332027772256192e-19,-7.233507007587839e-20,-5.332027772256192e-19,-4.6450304594498417e-20,1.1130788179408133e-18,-5.204350317344639e-20,1.087685664328704e-18,1.5797500000000002,,0.68425,0.68425,1.4886500000000005,,0.67865,0.67865,1.4507500000000002,,0.67855,0.67855,1.4081500000000002,,0.67635,0.67635,1.3623500000000002,,0.67125,0.67125,1.71565,,0.68425,0.68425,1.6077500000000002,,0.67865,0.67865,1.5387500000000005,,0.67855,0.67855,1.4604500000000002,,0.67635,0.67635,1.3784500000000002,,0.67125,0.67125
-43,44.0,Ru,pbe,NAO/really_tight,-7.545402730358977e-19,-6.082439236140288e-19,-5.116631147355839e-19,-6.082439236140288e-19,-9.680181312256467e-20,1.2485708732950857e-18,-9.85835296544448e-20,1.3457354352279936e-18,1.5315500000000002,,0.64275,0.64275,1.4745500000000002,,0.64215,0.64215,1.4288500000000002,,0.64165,0.64165,1.37495,,0.63715,0.63715,1.36525,,0.63785,0.63785,1.6222500000000002,,0.64275,0.64275,1.5439500000000002,,0.64215,0.64215,1.4771500000000002,,0.64165,0.64165,1.4101500000000002,,0.63715,0.63715,1.39125,,0.63785,0.63785
-44,45.0,Rh,pbe,NAO/really_tight,-8.39107961611584e-19,-6.654464355064511e-19,-5.343515378627329e-19,-6.654464355064511e-19,-1.1892574136190023e-19,1.2709573341975543e-18,-8.139057233664001e-20,1.2493516940739071e-18,1.5254500000000002,,0.60955,0.60945,1.4747500000000002,,0.61105,0.61105,1.4149500000000002,,0.60915,0.60915,1.3735500000000005,,0.60775,0.60775,1.3211500000000005,,0.60375,0.60375,1.5770500000000005,,0.60955,0.60945,1.5085500000000005,,0.61105,0.61105,1.4405500000000002,,0.60915,0.60915,1.3921500000000002,,0.60775,0.60775,1.3373500000000005,,0.60375,0.60375
-45,46.0,Pd,pbe,NAO/really_tight,-6.531737625911231e-19,-6.531737625911231e-19,-5.38795975808832e-19,-5.38795975808832e-19,-8.924852768075908e-20,1.4266148331081171e-18,-1.0492814907281279e-19,1.412732052803366e-18,1.5689500000000005,,0.58365,0.58365,1.48605,,0.5821500000000001,1.48605,1.4202500000000002,,0.58055,0.58075,1.33885,,0.5770500000000001,0.5770500000000001,1.2809500000000005,,0.5739500000000001,0.57385,1.56455,,1.5689500000000005,0.58365,1.48595,,0.5821500000000001,1.48605,1.4199500000000005,,0.58055,0.58075,1.34515,,0.5770500000000001,0.5770500000000001,1.2889500000000005,,0.5739500000000001,0.57385
-46,47.0,Ag,pbe,NAO/really_tight,-7.506021229019712e-19,-7.506021229019712e-19,-6.27115962030432e-19,-6.27115962030432e-19,-1.5443723314038812e-19,1.2874683891209154e-18,-1.5051968699429758e-19,1.2828596159213186e-18,1.4591500000000002,,0.54965,1.4591500000000002,1.3815500000000005,,0.54965,1.3815500000000005,1.3214500000000002,,0.54945,1.3214500000000002,1.2795500000000002,,0.54735,1.2795500000000002,1.24795,,0.5468500000000001,0.5468500000000001,1.4591500000000002,,0.54965,1.4591500000000002,1.3845500000000002,,0.54965,1.3815500000000005,1.3218500000000002,,0.54945,1.3214500000000002,1.28015,,0.54735,1.2795500000000002,1.24795,,0.5468500000000001,0.5468500000000001
-47,48.0,Cd,pbe,NAO/really_tight,-9.002213866353792e-19,-9.002213866353792e-19,-1.3022331356200322e-19,-1.3022331356200322e-19,2.1725180122536664e-19,1.4524096203610975e-18,2.2185179450555517e-19,1.4481609844191169e-18,1.2993500000000002,1.9461500000000005,0.5196500000000001,1.9461500000000005,1.26595,1.83875,0.5195500000000001,1.83875,1.23625,,0.51915,1.23625,1.20385,,0.51885,1.20385,1.1784500000000002,,0.51835,1.1784500000000002,1.28215,1.9461500000000005,0.5196500000000001,1.9461500000000005,1.2592500000000002,1.83875,0.5195500000000001,1.83875,1.23625,,0.51915,1.23625,1.20575,,0.51885,1.20385,1.17755,,0.51835,1.1784500000000002
-48,49.0,In,pbe,NAO/really_tight,-1.236407709154464e-18,-4.186791923708352e-19,-3.11535233031456e-19,-4.186791923708352e-19,6.544394818656163e-21,8.7871554608774e-19,9.632285844249598e-21,8.711386766146176e-19,1.1759500000000005,1.69765,0.49325,1.69765,1.1600500000000002,1.5977500000000002,0.49315,1.5977500000000002,1.1443500000000002,1.51245,0.49315,1.51245,1.12945,1.4441500000000005,0.49295,1.4441500000000005,1.1156500000000005,1.38725,0.49265,1.1156500000000005,1.1621500000000002,1.69765,0.49325,1.69765,1.15135,1.5977500000000002,0.49315,1.5977500000000002,1.13955,1.51245,0.49315,1.51245,1.12745,1.4441500000000005,0.49295,1.4441500000000005,1.1156500000000005,1.38725,0.49265,1.1156500000000005
-49,50.0,Sn,pbe,NAO/really_tight,-1.5529369267129536e-18,-6.519464952995904e-19,-4.440512613378239e-19,-6.519464952995904e-19,-1.7570617584364231e-19,1.165378733457016e-18,-1.7435526858193922e-19,1.160214597775699e-18,1.0915500000000002,1.47415,0.46975,1.4743500000000005,1.08105,1.4038500000000005,0.46975,1.4039500000000005,1.0697500000000002,1.3503500000000002,0.46965,1.3503500000000002,1.05815,1.31025,0.46955,1.31025,1.04675,1.28025,0.46935,1.28025,1.0780500000000002,1.47415,0.46975,1.4743500000000005,1.0712500000000005,1.4038500000000005,0.46975,1.4039500000000005,1.06305,1.3503500000000002,0.46965,1.3503500000000002,1.0538500000000002,1.31025,0.46955,1.31025,1.04435,1.28025,0.46935,1.28025
-50,51.0,Sb,pbe,NAO/really_tight,-8.718324190914242e-19,-8.718324190914242e-19,-5.634182261172863e-19,-5.634182261172863e-19,-9.260039332830818e-20,1.4322056123991331e-18,-8.739873466464001e-20,1.4301268843753917e-18,1.0194500000000002,1.32085,0.44845,1.32095,1.0132500000000002,1.2731500000000002,0.44845,1.2731500000000002,1.00625,1.23365,0.44855,1.23375,0.99795,1.20375,0.44845,1.20375,0.98975,1.17945,0.44835,1.17945,1.01425,1.32085,0.44845,1.32095,1.0074500000000002,1.2731500000000002,0.44845,1.2731500000000002,1.00055,1.23365,0.44855,1.23375,0.99405,1.20375,0.44845,1.20375,0.98715,1.17945,0.44835,1.17945
-51,52.0,Te,pbe,NAO/really_tight,-1.0306449722749823e-18,-8.302046661297984e-19,7.399604657866176e-19,-8.302046661297984e-19,-3.0396903404347012e-19,1.3921216527537453e-18,-3.0040491204675843e-19,1.3844440223865215e-18,0.95965,1.1985500000000002,0.42935,1.1985500000000002,0.95555,1.1702500000000002,0.42935,1.1703500000000002,0.95075,1.1461500000000002,0.42935,1.1460500000000002,0.94525,1.12545,0.42935,1.12555,0.93935,1.1081500000000002,0.42935,1.1081500000000002,0.95845,1.1985500000000002,0.42935,1.1985500000000002,0.95375,1.1702500000000002,0.42935,1.1703500000000002,0.94855,1.1461500000000002,0.42935,1.1460500000000002,0.94285,1.12545,0.42935,1.12555,0.93685,1.1081500000000002,0.42935,1.1081500000000002
-52,53.0,I,pbe,NAO/really_tight,-1.1775229118102015e-18,-1.0788288319689218e-18,7.512413913736704e-19,-1.0788288319689218e-18,-5.00927970623509e-19,1.6911884108618109e-18,-4.997349097937279e-19,1.6862700650959297e-18,0.90965,1.1137500000000002,0.41195,1.1138500000000002,0.90645,1.0918500000000002,0.41195,1.0917500000000002,0.90265,1.0733500000000002,0.41195,1.0732500000000005,0.8984500000000001,1.0579500000000002,0.41195,1.0579500000000002,0.89385,1.0451500000000002,0.41195,1.0451500000000002,0.90965,1.1137500000000002,0.41195,1.1138500000000002,0.90615,1.0918500000000002,0.41195,1.0917500000000002,0.90215,1.0733500000000002,0.41195,1.0732500000000005,0.89775,1.0579500000000002,0.41195,1.0579500000000002,0.89295,1.0451500000000002,0.41195,1.0451500000000002
-53,54.0,Xe,pbe,NAO/really_tight,-1.3176524834186114e-18,-1.3176524834186114e-18,2.224654281513216e-19,2.224654281513216e-19,3.0344108479319603e-19,1.98361584518264e-18,3.0518901143646725e-19,1.9798000372628352e-18,2.76315,,,2.76315,2.69125,,,2.69125,0.8603500000000001,1.01215,0.39615,1.01225,0.8583500000000001,1.0033500000000002,0.39615,1.0033500000000002,0.85645,0.99615,0.39605,0.99615,2.72815,,,2.76315,2.66855,,,2.69125,0.8603500000000001,1.01215,0.39615,1.01225,0.85845,1.0033500000000002,0.39615,1.0033500000000002,0.85645,0.99615,0.39605,0.99615
-54,55.0,Cs,pbe,NAO/really_tight,-3.4946035582241284e-19,-3.4946035582241284e-19,-2.3360055566588157e-19,-2.3360055566588157e-19,-2.6612522164961102e-20,6.329490224763373e-19,-2.6131500685247998e-20,6.305638461183936e-19,2.99455,,,2.99455,2.73045,,,2.73045,2.51015,,,2.51015,2.41875,,,2.41875,0.81745,0.94175,0.38155,0.94175,2.99455,,,2.99455,2.70055,,,2.73045,2.41445,,,2.51015,2.36505,,,2.41875,0.81745,0.94175,0.38155,0.94175
-55,56.0,Ba,pbe,NAO/really_tight,-5.117864823353856e-19,-5.117864823353856e-19,-3.014078746113792e-19,-3.014078746113792e-19,1.6018170924026055e-19,8.329628612441736e-19,1.6570511700624e-19,8.306532755836223e-19,2.61205,,,1.26635,2.35905,,,1.26635,2.19745,,,2.19745,2.12385,,,2.12385,2.06815,,,2.06815,2.72325,,,1.26635,2.39685,,,1.26635,2.19745,,,2.19745,2.12345,,,2.12385,2.03735,,,2.06815
-56,57.0,La,pbe,NAO/really_tight,-5.207282300560703e-19,-3.932670689883264e-19,9.427848107435518e-20,-3.932670689883264e-19,9.956811525295348e-20,9.026077005398794e-19,1.0055260472140802e-19,9.12768031752864e-19,2.21355,,1.2914500000000002,1.2914500000000002,2.13405,,1.23815,1.23815,2.05285,,1.19765,1.19765,1.97395,,1.16505,0.39765,1.93905,,1.15545,1.93905,2.21355,,1.2914500000000002,1.2914500000000002,2.13425,,1.23815,1.23815,2.05265,,1.19765,1.19765,1.97395,,1.16505,0.39765,1.93905,,1.15545,1.93905
-57,58.0,Ce,pbe,NAO/really_tight,-5.315525353061952e-19,-4.105433394904128e-19,-3.3763789453752958e-19,-4.105433394904128e-19,5.652743477666384e-20,9.139533540483545e-19,7.15019382330624e-20,8.550688451079935e-19,2.11955,,1.2876500000000002,1.2874500000000002,2.07315,,1.22795,1.22795,2.02225,,1.18315,0.38025,1.97955,,1.16535,0.38055,1.92145,,1.12905,0.38145,2.15215,,1.2876500000000002,1.2874500000000002,2.10315,,1.22795,1.22795,2.04735,,0.38025,0.38025,1.99735,,0.38055,0.38055,1.94655,,0.38145,0.38145
-58,59.0,Pr,pbe,NAO/really_tight,-4.871866624996224e-19,-3.3604052444659203e-19,-2.44299891139584e-19,-3.3604052444659203e-19,1.4714052026514105e-19,8.513378403967936e-19,1.467577762886592e-19,8.694195411004993e-19,2.16975,,,0.36265,2.14965,,,1.28865,2.01385,,,0.36435,1.94055,,,0.36415,1.8835500000000005,,,0.36515,2.23135,,,0.36265,2.09425,,,1.28865,2.05705,,,0.36435,1.97055,,,0.36415,1.8673500000000005,,,0.36515
-59,60.0,Nd,pbe,NAO/really_tight,-4.8643844601770885e-19,-3.60257424069984e-19,-2.8208081803466877e-19,-3.60257424069984e-19,5.807576224769302e-20,8.459891820340087e-19,1.9760926005623037e-19,8.522394011956609e-19,2.11825,,,1.50605,2.04975,,,0.34965,1.98885,,,0.34975,1.93945,,,0.34985,1.88085,,,0.35005000000000003,2.10085,,,1.50605,2.09415,,,0.34965,2.03255,,,0.34975,1.97595,,,0.34985,1.88235,,,0.35005000000000003
-60,61.0,Pm,pbe,NAO/really_tight,-4.951398672452737e-19,-4.635064920441984e-19,-2.740587196943232e-19,-4.635064920441984e-19,2.0675081521738986e-19,8.531925040143367e-19,2.210667279613632e-19,8.296999804942463e-19,2.14035,,,0.33625,2.06465,,,0.33675,1.95495,,,0.33615,1.9036500000000005,,,0.33675,1.83165,,,0.33675,2.21585,,,0.33625,2.13905,,,0.33675,2.01905,,,0.33615,1.95365,,,0.33675,1.83855,,,0.33675
-61,62.0,Sm,pbe,NAO/really_tight,-5.365753590124032e-19,-4.891589419198272e-19,-2.4413486694764163e-19,-4.891589419198272e-19,2.2108433588683037e-19,8.469611424778236e-19,2.7027437851599356e-19,8.189477731920577e-19,2.12265,,,0.32445,2.05065,,,0.32505,1.93155,,,0.32405,1.8833500000000003,,,0.32475,1.8067500000000003,,,0.32455,2.20345,,,0.32445,2.13305,,,0.32505,2.00545,,,0.32405,1.9422500000000005,,,0.32475,1.8232500000000005,,,0.32455
-62,63.0,Eu,pbe,NAO/really_tight,-5.084667723770879e-19,-5.084667723770879e-19,-2.4792401465583363e-19,-2.4792401465583363e-19,2.401066104123649e-19,8.776753809982725e-19,2.2080397099555203e-19,8.76534807473472e-19,2.12235,,,0.31295,2.00415,,,0.31295,1.8976500000000005,,,0.31275000000000003,1.83185,,,0.31275000000000003,1.7737500000000002,,,0.31265,2.24205,,,0.31295,2.12135,,,0.31295,1.9683500000000005,,,0.31275000000000003,1.88205,,,0.31275000000000003,1.77845,,,0.31265
-63,64.0,Gd,pbe,NAO/really_tight,-5.375558911043329e-19,-3.128954809825152e-19,-1.7711261454633605e-19,-3.128954809825152e-19,1.550273307965288e-19,9.000443300974128e-19,2.030742845097792e-19,1.0488777422196863e-18,1.89245,,1.1703500000000002,0.30015000000000003,1.87115,,1.1259500000000002,0.29325,1.8152500000000005,,1.0636500000000002,0.30105,1.75795,,1.0148500000000005,0.30095,1.7410500000000002,,1.0128500000000005,0.30175,1.9359500000000005,,1.1703500000000002,0.30015000000000003,1.8672500000000003,,1.1259500000000002,0.29325,1.86675,,1.0636500000000002,0.30105,1.80925,,1.0148500000000005,0.30095,1.78435,,1.0128500000000005,0.30175
-64,65.0,Tb,pbe,NAO/really_tight,-5.47207403068032e-19,-2.3776301052671997e-19,-1.49931688174464e-19,-2.3776301052671997e-19,1.898052339695819e-19,8.41621488337494e-19,2.199916674488064e-19,1.0066347534356736e-18,2.00585,,,0.29235,1.91335,,,0.29255000000000003,1.83675,,,0.29295,1.7566500000000005,,,0.29245,1.7272500000000002,,,0.29315,2.10795,,,0.29235,1.98335,,,0.29255000000000003,1.87615,,,0.29295,1.7808500000000005,,,0.29245,1.7415500000000002,,,0.29315
-65,66.0,Dy,pbe,NAO/really_tight,-5.487390839175169e-19,-1.8845762719822077e-19,-1.6218513497034243e-19,-1.8845762719822077e-19,2.6912808521415685e-19,9.437864274718919e-19,2.7518825421198716e-19,9.937115968123007e-19,2.00705,,,0.28435,1.91345,,,0.28455,1.83155,,,0.28475,1.7710500000000002,,,0.28585,1.70945,,,0.28445,2.08655,,,0.28435,1.96495,,,0.28455,1.85815,,,0.28475,1.7524500000000005,,,0.28585,1.72345,,,0.28445
-66,67.0,Ho,pbe,NAO/really_tight,-5.604558015454271e-19,-2.6911920917239683e-19,-1.3440018801242882e-19,-2.6911920917239683e-19,1.635664996227425e-19,7.817205905772366e-19,3.052819376804736e-19,9.96978434942112e-19,1.99085,,,0.27625,1.91335,,,0.27715,1.80745,,,0.27685,1.7212500000000002,,,0.27655,1.68145,,,0.27695000000000003,2.04155,,,0.27625,1.9462500000000005,,,0.27715,1.82825,,,0.27685,1.73615,,,0.27655,1.6745500000000002,,,0.27695000000000003
-67,68.0,Er,pbe,NAO/really_tight,-5.727573136399296e-19,-3.409159479036864e-19,-1.08723705487488e-19,-3.409159479036864e-19,4.1496563535827036e-19,9.657018003822177e-19,3.4945715146917124e-19,1.0564127788673086e-18,2.01515,,,0.26975,1.93065,,,0.26995,1.7878500000000002,,,0.26945,1.7186500000000002,,,0.26925,1.6721500000000002,,,0.26965,2.01955,,,0.26975,1.93065,,,0.26995,1.7976500000000002,,,0.26945,1.7262500000000005,,,0.26925,1.6805500000000002,,,0.26965
-68,69.0,Tm,pbe,NAO/really_tight,-5.229872990913985e-19,-4.0190760750430074e-19,-8.319141885841921e-20,-4.0190760750430074e-19,3.8689171982855523e-19,9.642961467552015e-19,4.016865071306304e-19,1.0121141974788096e-18,2.01825,,,0.26265,1.90705,,,0.26275,1.76585,,,0.26245,1.70365,,,1.70365,1.6541500000000002,,,0.26255,2.01825,,,0.26265,1.90865,,,0.26275,1.77015,,,0.26245,1.70745,,,1.70365,1.66355,,,0.26255
-69,70.0,Yb,pbe,NAO/really_tight,-4.532285290217664e-19,-4.532285290217664e-19,-6.49778750331648e-20,-6.49778750331648e-20,2.6579759262003045e-19,1.00290100899026e-18,2.7445766167290236e-19,1.0273012296673728e-18,1.88015,,,2.15755,1.82375,,,2.14195,1.7434500000000002,,,0.25575000000000003,1.67735,,,0.25575000000000003,1.6295500000000005,,,1.6295500000000005,1.9098500000000005,,,2.15755,1.81455,,,2.14195,1.7434500000000002,,,0.25575000000000003,1.6779500000000005,,,0.25575000000000003,1.61665,,,1.6295500000000005
-70,71.0,Lu,pbe,NAO/really_tight,-6.745291747697662e-19,-2.764908238046976e-19,-1.9731926608786557e-19,-2.764908238046976e-19,2.0756154861018356e-19,8.59758816604337e-19,2.1722791277792644e-19,8.419838686459201e-19,1.7673500000000002,,1.10495,1.10495,1.68775,,1.0235500000000002,1.0235500000000002,1.62125,,0.97585,0.97585,1.56885,,0.94505,0.94505,1.5293500000000002,,0.92505,1.5293500000000002,1.80185,,1.10495,1.10495,1.7151500000000002,,1.0235500000000002,1.0235500000000002,1.6374500000000003,,0.97585,0.97585,1.5750500000000005,,0.94505,0.94505,1.5293500000000002,,0.92505,1.5293500000000002
-71,72.0,Hf,pbe,NAO/really_tight,-7.184111902368576e-19,-4.751014442489279e-19,-3.0690173824410243e-19,-4.751014442489279e-19,8.448161966137894e-20,1.1016012572333277e-18,9.028265258207999e-20,1.089375960663648e-18,1.6561500000000002,,0.95435,0.95435,1.5831500000000005,,0.91825,0.91815,1.52625,,0.89295,0.89295,1.4823500000000005,,0.87415,0.87415,1.4484500000000002,,0.86005,0.86005,1.74605,,0.95435,0.95435,1.64095,,0.91825,0.91815,1.5596500000000002,,0.89295,0.89295,1.50005,,0.87415,0.87415,1.4568500000000002,,0.86005,0.86005
-72,73.0,Ta,pbe,NAO/really_tight,-7.429677513038594e-19,-6.616124268528769e-19,-3.964217547546817e-19,-6.616124268528769e-19,-5.13937404551936e-20,1.190537568759313e-18,-4.73138777888448e-20,1.1410028979156864e-18,1.5698500000000002,,0.86845,0.8683500000000001,1.5045500000000005,,0.84945,0.84945,1.4502500000000005,,0.8341500000000001,0.8341500000000001,1.4266500000000002,,0.8351500000000001,0.8350500000000001,1.3881500000000002,,0.82165,0.82165,1.6722500000000002,,0.86845,0.8683500000000001,1.58065,,0.84945,0.84945,1.5010500000000002,,0.8341500000000001,0.8341500000000001,1.4267500000000002,,0.8351500000000001,0.8350500000000001,1.38735,,0.82165,0.82165
-73,74.0,W,pbe,NAO/really_tight,-6.475260900028033e-19,-6.475260900028033e-19,-4.029730549571328e-19,-4.029730549571328e-19,-7.933682225519635e-20,1.3288154727814788e-18,-1.97684562357408e-19,1.321010645615808e-18,1.4987500000000002,,0.8089500000000001,0.8089500000000001,1.43785,,0.79755,0.79755,1.4140500000000005,,0.80005,0.80005,1.3697500000000002,,0.78935,0.78935,1.33485,,0.78025,0.78025,1.6261500000000002,,0.8089500000000001,0.8089500000000001,1.53235,,0.79755,0.79755,1.4279500000000005,,0.80005,0.80005,1.3802500000000002,,0.78935,0.78935,1.3415500000000002,,0.78025,0.78025
-74,75.0,Re,pbe,NAO/really_tight,-7.67650884323904e-19,-7.67650884323904e-19,-5.477873910047617e-19,-5.477873910047617e-19,8.91233175795124e-20,1.2401033858927467e-18,9.771194557272961e-20,1.239049698402163e-18,1.4500500000000005,,0.76295,0.76295,1.38505,,0.75565,0.75565,1.3355500000000002,,0.7493500000000001,0.7493500000000001,1.3098500000000002,,0.7473500000000001,0.7472500000000001,1.2876500000000002,,0.74495,0.74495,1.5497500000000002,,0.76295,0.76295,1.4742500000000005,,0.75565,0.75565,1.40905,,0.7493500000000001,0.7493500000000001,1.3636500000000005,,0.7472500000000001,0.7472500000000001,1.2999500000000002,,0.74495,0.74495
-75,76.0,Os,pbe,NAO/really_tight,-8.531045765708928e-19,-7.637175407198401e-19,-8.089389758419201e-20,-7.637175407198401e-19,-1.0161491188881896e-19,1.3516220083826885e-18,-9.367446048831359e-20,1.3386874602730942e-18,1.4021500000000002,,0.7281500000000001,0.7281500000000001,1.34095,,0.72165,0.72165,1.2937500000000002,,0.71575,0.71575,1.2709500000000002,,0.71445,0.71445,1.2488500000000002,,0.7120500000000001,0.7120500000000001,1.46985,,0.7281500000000001,0.7281500000000001,1.4027500000000002,,0.72165,0.72165,1.3458500000000002,,0.71575,0.71575,1.3117500000000002,,0.71445,0.71445,1.27795,,0.7120500000000001,0.7120500000000001
-76,77.0,Ir,pbe,NAO/really_tight,-1.0169880187592831e-18,-8.330629492213056e-19,-7.2674731519488e-21,-8.330629492213056e-19,-2.625090930671967e-19,1.4657241086348862e-18,-2.703256481678592e-19,1.446581238271008e-18,1.36525,,0.69825,0.69825,1.30415,,0.69205,0.69205,1.2748500000000005,,0.69105,0.69105,1.24625,,0.68875,0.68875,1.2131500000000002,,0.68325,0.68325,1.40695,,0.69825,0.69825,1.3437500000000002,,0.69205,0.69205,1.30635,,0.69105,0.69105,1.2713500000000002,,0.68875,0.68875,1.23405,,0.68325,0.68325
-77,78.0,Pt,pbe,NAO/really_tight,-9.14346175724352e-19,-8.684326003020864e-19,-8.087995864759105e-19,-8.684326003020864e-19,-2.983415328450203e-19,1.534442713600889e-18,-3.0221697380488323e-19,1.4394355305422399e-18,1.3299500000000002,,0.6708500000000001,0.67095,1.29245,,0.67035,1.29245,1.26785,,0.66725,0.6676500000000001,1.2432500000000002,,0.6687500000000001,0.6687500000000001,1.20565,,0.66445,0.66445,1.3494500000000005,,0.6708500000000001,0.67095,1.3077500000000002,,0.67035,1.29245,1.25625,,0.66725,0.6676500000000001,1.24795,,0.6687500000000001,0.6687500000000001,1.21215,,0.66445,0.66445
-78,79.0,Au,pbe,NAO/really_tight,-9.69082937797363e-19,-9.69082937797363e-19,-8.577076300024512e-19,-8.577076300024512e-19,-3.3742857017776734e-19,1.5353038194101739e-18,-3.3463221119690884e-19,1.5314901904669245e-18,1.3035500000000002,,0.64585,1.3035500000000002,1.2615500000000002,,0.64515,1.2615500000000002,1.22625,,0.64415,1.22625,1.1987500000000002,,0.6425500000000001,1.1987500000000002,1.17545,,0.64095,0.64095,1.3035500000000002,,0.64585,1.3035500000000002,1.2626500000000005,,0.64515,1.2615500000000002,1.22765,,0.64415,1.22625,1.1989500000000002,,0.6425500000000001,1.1987500000000002,1.17545,,0.64095,0.64095
-79,80.0,Hg,pbe,NAO/really_tight,-1.0879436147646527e-18,-1.0879436147646527e-18,-1.199421461863296e-19,-1.199421461863296e-19,2.455846285151053e-19,1.688757171932531e-18,2.51093120011776e-19,1.685387265777869e-18,1.21005,1.94435,0.61665,1.94435,1.1881500000000005,1.82765,0.6162500000000001,1.82765,1.16775,,0.61575,1.16775,1.1425500000000002,,0.61505,1.1425500000000002,1.1222500000000002,,0.6142500000000001,1.1222500000000002,1.1963500000000002,1.94435,0.61665,1.94435,1.1821500000000005,1.82765,0.6162500000000001,1.82765,1.16775,,0.61575,1.16775,1.14365,,0.61505,1.1425500000000002,1.1236500000000005,,0.6142500000000001,1.1222500000000002
-80,81.0,Tl,pbe,NAO/really_tight,-1.4521520063815296e-18,-3.8802795143831035e-19,-2.848365618224448e-19,-3.8802795143831035e-19,3.234169748085054e-20,8.443350948970465e-19,3.5507438270169596e-20,8.366630400882433e-19,1.1197500000000002,1.7354500000000002,0.59125,1.7354500000000002,1.1100500000000002,1.63075,0.5910500000000001,1.63075,1.1003500000000002,1.5435500000000002,0.59075,1.5435500000000002,1.09085,1.4754500000000002,0.59035,1.4754500000000002,1.0817500000000002,1.41715,0.58975,1.0817500000000002,1.1095500000000005,1.7354500000000002,0.59125,1.7354500000000002,1.10335,1.63075,0.5910500000000001,1.63075,1.0963500000000002,1.5435500000000002,0.59075,1.5435500000000002,1.08905,1.4754500000000002,0.59035,1.4754500000000002,1.0817500000000002,1.41715,0.58975,1.0817500000000002
-81,82.0,Pb,pbe,NAO/really_tight,-1.805846915012717e-18,-6.148256651722752e-19,-4.181184305535552e-19,-6.148256651722752e-19,-1.4822407230365442e-19,1.1133130241297635e-18,-1.4758770377823362e-19,1.1084771103368256e-18,1.05485,1.5192500000000002,0.56835,1.5190500000000002,1.04875,1.4552500000000002,0.56825,1.4551500000000002,1.04255,1.4019500000000005,0.56805,1.4019500000000005,1.0358500000000002,1.3584500000000002,0.56775,1.3584500000000002,1.0293500000000002,1.3238500000000002,0.56745,1.3238500000000002,1.04605,1.5192500000000002,0.56835,1.5190500000000002,1.04205,1.4552500000000002,0.56825,1.4551500000000002,1.0375500000000002,1.4019500000000005,0.56805,1.4019500000000005,1.03265,1.3584500000000002,0.56775,1.3584500000000002,1.0274500000000002,1.3238500000000002,0.56745,1.3238500000000002
-82,83.0,Bi,pbe,NAO/really_tight,-8.207886741293569e-19,-8.207886741293569e-19,-5.306921664608257e-19,-5.306921664608257e-19,-8.449663203781498e-20,1.3593411831759937e-18,-7.857234366065279e-20,1.357017962991667e-18,0.99845,1.3822500000000002,0.54715,1.3822500000000002,0.99555,1.3339500000000002,0.54725,1.3339500000000002,0.99215,1.2955500000000002,0.54725,1.2957500000000002,0.98765,1.2677500000000002,0.54715,1.2677500000000002,0.98325,1.24595,0.54695,1.24595,0.99505,1.3822500000000002,0.54715,1.3822500000000002,0.99175,1.3339500000000002,0.54725,1.3339500000000002,0.98795,1.2955500000000002,0.54725,1.2957500000000002,0.98465,1.2677500000000002,0.54715,1.2677500000000002,0.98095,1.24595,0.54695,1.24595
-83,84.0,Po,pbe,NAO/really_tight,-9.708501386101055e-19,-7.83232051961184e-19,7.243712872662335e-19,-7.83232051961184e-19,-2.7910302856031503e-19,1.3227478536957345e-18,-2.756673050216064e-19,1.3150825921188479e-18,0.95305,1.27265,0.52825,1.27265,0.95075,1.2425500000000005,0.52835,1.2426500000000005,0.94785,1.2169500000000002,0.52835,1.2168500000000002,0.94435,1.1950500000000002,0.52835,1.1950500000000002,0.94025,1.1767500000000002,0.52825,1.1766500000000002,0.95135,1.27265,0.52825,1.27265,0.94825,1.2425500000000005,0.52835,1.2426500000000005,0.94465,1.2169500000000002,0.52835,1.2168500000000002,0.94065,1.1950500000000002,0.52835,1.1950500000000002,0.93645,1.1767500000000002,0.52825,1.1766500000000002
-84,85.0,At,pbe,NAO/really_tight,-1.1057133556659456e-18,-1.013753224161888e-18,7.506726186732865e-19,-1.013753224161888e-18,-4.641488687608932e-19,1.5939782189478767e-18,-4.63405554917088e-19,1.5894441231945023e-18,0.91195,1.19385,0.51095,1.19385,0.91005,1.1700500000000005,0.51095,1.1699500000000005,0.90775,1.1500500000000002,0.51095,1.1500500000000002,0.90505,1.13325,0.51095,1.13325,0.90185,1.11935,0.51095,1.11935,0.91195,1.19385,0.51095,1.19385,0.90955,1.1700500000000005,0.51095,1.1699500000000005,0.90665,1.1500500000000002,0.51095,1.1500500000000002,0.90345,1.13325,0.51095,1.13325,0.89985,1.11935,0.51095,1.11935
-85,86.0,Rn,pbe,NAO/really_tight,-1.2331713123804479e-18,-1.2331713123804479e-18,2.6829889474254716e-19,2.6829889474254716e-19,2.6962592955698e-19,1.8537430718345586e-18,2.7105303635370237e-19,1.8515073465288958e-18,2.67895,,,2.67895,2.61565,,,2.61565,0.87195,1.0933500000000005,0.4950500000000001,1.0934500000000005,0.8704500000000001,1.08075,0.4950500000000001,1.08085,0.86885,1.07025,0.4950500000000001,1.0701500000000002,2.65625,,,2.67895,2.60235,,,2.61565,0.87195,1.0933500000000005,0.4950500000000001,1.0934500000000005,0.8703500000000001,1.08075,0.4950500000000001,1.08085,0.86855,1.07025,0.4950500000000001,1.0701500000000002
-86,87.0,Fr,pbe,NAO/really_tight,-3.65528585152416e-19,-3.65528585152416e-19,-2.6067413620416e-19,-2.6067413620416e-19,-3.643223062860152e-20,6.616827143575561e-19,-3.5513846976652803e-20,6.586195609252223e-19,2.88065,,,2.88065,2.60595,,,2.60595,2.41445,,,2.41445,2.33655,,,2.33655,0.8361500000000001,1.0250500000000002,0.48035,1.0249500000000002,2.88065,,,2.88065,2.58905,,,2.60595,2.34545,,,2.41445,2.29505,,,2.33655,0.8361500000000001,1.0250500000000002,0.48035,1.0249500000000002
-87,88.0,Ra,pbe,NAO/really_tight,-5.20410999085152e-19,-5.20410999085152e-19,-1.8176533545313921e-19,-1.8176533545313921e-19,1.5841263388811205e-19,8.47418483773521e-19,1.862193864589632e-19,8.449094431555007e-19,2.37365,,,2.65295,2.26815,,,2.65315,2.16335,,,2.16335,2.09675,,,2.09675,2.04865,,,2.04865,2.33125,,,2.65295,2.26935,,,2.65315,2.16335,,,2.16335,2.09835,,,2.09675,2.02485,,,2.04865
-88,89.0,Ac,pbe,NAO/really_tight,-6.182078600187841e-19,-3.465876531413184e-19,-5.962660511969279e-20,-3.465876531413184e-19,7.572069359705136e-20,8.230191122791744e-19,8.272678763838719e-20,8.103777304473984e-19,2.17625,,1.56215,1.56215,2.07635,,1.4713500000000002,1.4713500000000002,1.99285,,1.4042500000000002,1.4042500000000002,1.92685,,1.3541500000000002,1.3541500000000002,1.8757500000000005,,1.31665,1.8757500000000005,2.17625,,1.56215,1.56215,2.07625,,1.4713500000000002,1.4713500000000002,1.99285,,1.4042500000000002,1.4042500000000002,1.92685,,1.3541500000000002,1.3541500000000002,1.8757500000000005,,1.31665,1.8757500000000005
-89,90.0,Th,pbe,NAO/really_tight,-6.462267247633343e-19,-4.061405581364545e-19,7.68692299127424e-20,-4.061405581364545e-19,5.96279669511387e-20,8.946899038992333e-19,6.463981576617599e-20,8.880047899017792e-19,2.00945,,1.37915,1.37915,1.95115,,1.34275,1.34275,1.89635,,1.3116500000000002,1.3116500000000002,1.84665,,1.2849500000000005,1.2849500000000005,1.8028500000000005,,1.2613500000000002,0.61715,2.00955,,1.37915,1.37915,1.95105,,1.34275,1.34275,1.89635,,1.3116500000000002,1.3116500000000002,1.84665,,1.2849500000000005,1.2849500000000005,1.8028500000000005,,1.2613500000000002,0.61715
-90,91.0,Pa,pbe,NAO/really_tight,-5.625113941499137e-19,-3.7978315054767367e-19,-2.4706204363384324e-19,-3.7978315054767367e-19,7.094116041108578e-20,9.030110805500398e-19,7.49065635522624e-20,8.386000716227904e-19,1.9664500000000005,,1.37505,1.37495,1.92025,,1.3353500000000005,1.3353500000000005,1.87585,,1.30045,0.58945,1.83445,,1.27215,0.59225,1.7750500000000002,,1.23165,0.58935,2.02095,,1.37505,1.37495,1.96945,,1.3353500000000005,1.3353500000000005,1.91715,,0.58935,0.58945,1.86695,,0.59225,0.59225,1.79855,,1.23165,0.58935
-91,92.0,U,pbe,NAO/really_tight,-5.330762052725759e-19,-2.866966888791936e-19,-1.5490324222880642e-19,-2.866966888791936e-19,3.825106959225987e-20,8.852315182416702e-19,1.6508026812412803e-19,9.546601438569215e-19,1.93835,,1.3815500000000005,0.56265,1.90925,,1.3501500000000002,0.56645,1.87395,,1.3118500000000002,0.5689500000000001,1.81045,,1.25035,0.56625,1.7806500000000005,,1.2365500000000005,0.56875,1.9784500000000005,,0.55845,0.56265,1.95575,,0.56645,0.56645,1.91905,,0.5689500000000001,0.5689500000000001,1.85045,,0.56625,0.56625,1.8170500000000005,,0.56875,0.56875
-92,93.0,Np,pbe,NAO/really_tight,-5.037772014080063e-19,-2.042566908559296e-19,-6.95937458776896e-20,-2.042566908559296e-19,2.6016217667914435e-19,8.900852322468481e-19,2.5354605241822083e-19,9.840921283810176e-19,1.9299500000000005,,1.4229500000000002,0.54495,1.89935,,1.37325,0.54725,1.86575,,1.32635,0.54935,1.7931500000000002,,1.24215,0.54505,1.7769500000000005,,1.2426500000000005,0.54945,1.97875,,0.54495,0.54495,1.9499500000000003,,0.54715,0.54725,1.91755,,0.54935,0.54935,1.84155,,0.54505,0.54505,1.80555,,0.54945,0.54945
-93,94.0,Pu,pbe,NAO/really_tight,-5.317095486150337e-19,-4.909694015013311e-19,-2.2238211496703997e-19,-4.909694015013311e-19,2.2081840662214237e-19,8.959732954202937e-19,2.7374949960650877e-19,8.800708112755777e-19,2.01735,,,0.52325,1.93925,,,0.52395,1.8270500000000005,,,0.52575,1.7867500000000005,,,0.52595,1.7345500000000005,,,0.52745,2.15855,,,0.52325,2.05535,,,0.52395,1.89935,,,0.52575,1.8432500000000005,,,0.52595,1.7489500000000002,,,0.52745
-94,95.0,Am,pbe,NAO/really_tight,-5.388119975750399e-19,-5.388119975750399e-19,-2.086338373839552e-19,-2.086338373839552e-19,2.754970256955059e-19,9.311195229438547e-19,2.8389608414603517e-19,9.310136191105343e-19,1.90715,,,0.50515,1.8511500000000003,,,0.50495,1.7893500000000002,,,0.50455,1.7402500000000003,,,0.5044500000000001,1.6883500000000002,,,0.5044500000000001,1.97705,,,0.50515,1.9261500000000005,,,0.50495,1.86505,,,0.50455,1.80955,,,0.5044500000000001,1.72575,,,0.5044500000000001
-95,96.0,Cm,pbe,NAO/really_tight,-5.510478204280896e-19,-1.9021681712785925e-19,-5.473035336652799e-20,-1.9021681712785925e-19,2.576273409890721e-19,8.947786324242541e-19,2.6038734658903677e-19,1.007342915502067e-18,1.8008500000000005,,1.3170500000000005,0.48595,1.7767500000000005,,1.27805,0.48745,1.7525500000000005,,1.2434500000000002,0.48915,1.6843500000000002,,1.1543500000000002,0.48705,1.6667500000000002,,1.1426500000000002,0.48875,1.8555500000000005,,1.3170500000000005,0.48595,1.83055,,1.27805,0.48745,1.80405,,1.2434500000000002,0.48915,1.7402500000000003,,1.1543500000000002,0.48705,1.7161500000000005,,1.1426500000000002,0.48875
-96,97.0,Bk,pbe,NAO/really_tight,-5.712913220318975e-19,-3.0045618169862395e-19,-1.38163700894688e-19,-3.0045618169862395e-19,2.126747992037091e-19,9.720753230662643e-19,3.43883179005408e-19,1.0321013508232895e-18,1.9178500000000005,,,0.47395,1.84185,,,0.47425,1.74785,,,0.47335,1.6664500000000002,,,0.47185,1.6375500000000005,,,0.47335,1.9783500000000005,,,0.47395,1.90925,,,0.47425,1.8027500000000003,,,0.47335,1.7083500000000005,,,0.47185,1.6556500000000005,,,0.47335
-97,98.0,Cf,pbe,NAO/really_tight,-5.848681667165568e-19,-4.3167284476552317e-19,-1.04558046273408e-19,-4.3167284476552317e-19,2.9995138392514647e-19,9.917296242463484e-19,4.1800307383685754e-19,9.885285554440128e-19,1.9498500000000003,,,0.46125,1.87395,,,0.46315,1.7305500000000005,,,0.45995,1.6738500000000005,,,0.46045,1.62895,,,0.45995,2.01335,,,0.46125,1.9280500000000005,,,0.46315,1.7664500000000003,,,0.45995,1.70175,,,0.46045,1.6358500000000002,,,0.45995
-98,99.0,Es,pbe,NAO/really_tight,-5.969213414348353e-19,-5.969213414348353e-19,-4.49298389770944e-19,-4.49298389770944e-19,3.4476344687512067e-19,1.1189639971523853e-18,3.9201256469424005e-19,1.0062662528128895e-18,1.94495,,,0.44875,1.88015,,,0.45005,1.70985,,,0.44795,1.6517500000000005,,,0.44795,1.6183500000000002,,,0.44845,1.9882500000000003,,,0.44875,1.91495,,,0.45005,1.7369500000000002,,,0.44795,1.6721500000000002,,,0.44795,1.6199500000000002,,,0.44845
-99,100.0,Fm,pbe,NAO/really_tight,-6.188118806048256e-19,-6.000792315544321e-19,-3.2355956857056e-20,-6.000792315544321e-19,2.749168454850697e-19,1.0527971468855225e-18,2.944864716095232e-19,1.0109029519534848e-18,1.98185,,,0.43615,1.85975,,,0.43825,1.6940500000000005,,,0.43645,1.6541500000000002,,,0.43705,1.6141500000000002,,,0.43765,1.97575,,,0.43615,1.87845,,,0.43825,1.71195,,,0.43645,1.66735,,,0.43705,1.6245500000000002,,,0.43765
-100,101.0,Md,pbe,NAO/really_tight,-5.873243034762431e-19,-5.603116056495552e-19,4.4269742209324805e-20,-5.603116056495552e-19,1.9440875205488816e-19,9.787852387721131e-19,1.8388501512245765e-19,9.48214587311443e-19,2.06565,,,0.42835,1.83785,,,0.42715,1.7006500000000002,,,1.7006500000000002,1.6485500000000002,,,1.6485500000000002,1.6058500000000002,,,0.42715,2.06565,,,0.42835,1.84395,,,0.42715,1.7061500000000005,,,1.7006500000000002,1.6565500000000002,,,1.6485500000000002,1.6157500000000002,,,0.42715
-101,102.0,No,pbe,NAO/really_tight,-6.333756660878977e-19,-6.333756660878977e-19,1.55282958087936e-20,1.55282958087936e-20,3.4644265610802503e-19,1.0627719780682817e-18,3.3326875889260797e-19,1.0603973921232383e-18,1.75795,,,2.20765,1.70175,,,2.18265,1.6507500000000002,,,1.6507500000000002,1.59485,,,1.59485,1.5529500000000005,,,1.5529500000000005,1.8249500000000003,,,2.20765,1.71195,,,2.18265,1.6507500000000002,,,1.6507500000000002,1.5961500000000002,,,1.59485,1.5428500000000005,,,1.5529500000000005
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbesol_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbesol_really_tight.csv
deleted file mode 100644
index aead40c9..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pbesol_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_up_s_neg_1.0,r_up_p_neg_1.0,r_up_d_neg_1.0,r_up_val_neg_1.0,r_up_s_neg_0.5,r_up_p_neg_0.5,r_up_d_neg_0.5,r_up_val_neg_0.5,r_up_s_0.0,r_up_p_0.0,r_up_d_0.0,r_up_val_0.0,r_up_s_0.5,r_up_p_0.5,r_up_d_0.5,r_up_val_0.5,r_up_s_1.0,r_up_p_1.0,r_up_d_1.0,r_up_val_1.0,r_dn_s_neg_1.0,r_dn_p_neg_1.0,r_dn_d_neg_1.0,r_dn_val_neg_1.0,r_dn_s_neg_0.5,r_dn_p_neg_0.5,r_dn_d_neg_0.5,r_dn_val_neg_0.5,r_dn_s_0.0,r_dn_p_0.0,r_dn_d_0.0,r_dn_val_0.0,r_dn_s_0.5,r_dn_p_0.5,r_dn_d_0.5,r_dn_val_0.5,r_dn_s_1.0,r_dn_p_1.0,r_dn_d_1.0,r_dn_val_1.0
-0,1.0,H,pbesol,NAO/really_tight,-1.1839780814154049e-18,-1.1839780814154049e-18,2.218437836224512e-19,2.218437836224512e-19,-8.653621139800363e-20,2.1306622465735038e-18,-9.92692612481472e-20,2.176412743460928e-18,0.63895,,,0.63895,0.58625,,,0.58625,0.52915,,,0.52915,0.49045,,,0.49045,0.52885,,,0.52885,0.63895,,,0.63895,0.63225,,,0.58625,,,,2.70635,,,,2.32125,0.52885,,,0.52885
-1,2.0,He,pbesol,NAO/really_tight,-2.4858507272957567e-18,-2.4858507272957567e-18,2.9779336415485446e-19,2.9779336415485446e-19,3.1846726708562065e-19,3.877249574247058e-18,3.004385577557952e-19,3.944174318020608e-18,2.86195,,,2.86195,2.79235,,,2.79235,0.29835,,,0.29835,0.27715,,,0.27715,0.26075,,,0.26075,2.55295,,,2.86195,2.54305,,,2.79235,0.29835,,,0.29835,0.28535,,,0.27715,,,,1.5397500000000002
-2,3.0,Li,pbesol,NAO/really_tight,-4.966667415648961e-19,-4.966667415648961e-19,-1.7747791081587843e-19,-1.7747791081587843e-19,-1.7208648202500047e-20,8.738858731746415e-19,-2.4769650557567997e-20,8.917971419632129e-19,2.07515,,,2.07515,1.83825,,,1.83825,1.62495,,,1.62495,1.54445,,,1.54445,0.19185,,,0.19185,2.07515,,,2.07515,1.87105,,,1.83825,1.47555,,,1.62495,1.49775,,,1.54445,0.19185,,,0.19185
-3,4.0,Be,pbesol,NAO/really_tight,-8.82983568372192e-19,-8.82983568372192e-19,-3.0260309837049604e-19,-3.0260309837049604e-19,1.3276250113352878e-19,1.4237261543925861e-18,1.4411098051109758e-19,1.4323587164081661e-18,1.1767500000000002,1.62675,,1.62675,1.1300500000000002,1.39105,,1.39105,1.0842500000000002,,,1.0842500000000002,1.03845,,,1.03845,1.0052500000000002,,,1.0052500000000002,1.17135,1.62675,,1.62675,1.1304500000000002,1.39105,,1.39105,1.0842500000000002,,,1.0842500000000002,1.04815,,,1.03845,0.99765,,,1.0052500000000002
-4,5.0,B,pbesol,NAO/really_tight,-1.373914517634624e-18,-6.30688815894816e-19,-4.534576402785407e-19,-6.30688815894816e-19,-5.028894697893101e-20,1.3545752521035783e-18,-3.47015434299072e-20,1.3353309002525183e-18,0.8179500000000001,0.91845,,0.91845,0.8129500000000001,0.87695,,0.87695,0.80305,0.83555,,0.83555,0.78915,0.7907500000000001,,0.7907500000000001,0.77315,0.7444500000000001,,0.77315,0.82355,0.91845,,0.91845,0.81815,0.87695,,0.87695,0.80735,0.83555,,0.83555,0.79185,0.7907500000000001,,0.7907500000000001,0.77315,0.7444500000000001,,0.77315
-5,6.0,C,pbesol,NAO/really_tight,-1.8829644823016836e-18,-9.68547810806016e-19,-5.605214907868799e-19,-9.68547810806016e-19,-2.3514074359260763e-19,1.8630531005358576e-18,-2.1942289474842235e-19,1.8435749700793154e-18,0.64885,0.6617500000000001,,0.6617500000000001,0.64585,0.65095,,0.65095,0.6405500000000001,0.63325,,0.63325,0.63305,0.60995,,0.60995,0.6244500000000001,0.58355,,0.58355,0.6586500000000001,0.6617500000000001,,0.6617500000000001,0.65485,0.65095,,0.65095,0.64825,0.63325,,0.63325,0.63925,0.60995,,0.60995,0.62875,0.58355,,0.58355
-6,7.0,N,pbesol,NAO/really_tight,-1.321923886289664e-18,-1.321923886289664e-18,-6.400711621862207e-19,-6.400711621862207e-19,5.086608440312012e-20,2.3799259025994276e-18,7.032914494663679e-20,2.362701023514586e-18,0.54325,0.52505,,0.52515,0.54005,0.5206500000000001,,0.52075,0.53485,0.51035,,0.51035,0.52775,0.49485,,0.49485,0.52005,0.47745,,0.47745,0.55155,0.52505,,0.52515,0.55015,0.5206500000000001,,0.52075,0.54645,0.51035,,0.51035,0.53725,0.49485,,0.49485,0.52745,0.47745,,0.47745
-7,8.0,O,pbesol,NAO/really_tight,-1.6301394093628224e-18,-1.1375213681186878e-18,4.992895046931456e-19,-1.1375213681186878e-18,-2.750908881763466e-19,2.1784983345796765e-18,-2.51341457388e-19,2.1588625007566847e-18,0.46575,0.44235,,0.44235,0.46345,0.43755,,0.43765,0.45985,0.42895,,0.42895,0.45525,0.41755,,0.41755,0.45005,0.40515,,0.40525,0.46855,0.44235,,0.44235,0.46765,0.43755,,0.43765,0.46525,0.42895,,0.42895,0.46165,0.41755,,0.41755,0.45745,0.40515,,0.40525
-8,9.0,F,pbesol,NAO/really_tight,-1.8902031162744573e-18,-1.627577528946163e-18,3.076916113181568e-19,-1.627577528946163e-18,-6.106205912917869e-19,2.8452536439233074e-18,-5.813930456260415e-19,2.8257252603959236e-18,0.40845,0.38615,,0.38615,0.40665,0.38015,,0.38005,0.40415,0.37225,,0.37225,0.40125,0.36415,,0.36415,0.39815,0.35655000000000003,,0.35655000000000003,0.40845,0.38615,,0.38615,0.40755,0.38015,,0.38005,0.40575,0.37225,,0.37225,0.40345,0.36415,,0.36415,0.40085,0.35655000000000003,,0.35655000000000003
-9,10.0,Ne,pbesol,NAO/really_tight,-2.1269295185275197e-18,-2.1269295185275197e-18,4.794080950056384e-19,4.794080950056384e-19,2.8862043164033396e-19,3.509795604584545e-18,2.749799712512832e-19,3.489648025935994e-18,2.43305,,,2.43305,2.36435,,,2.36435,0.36075,0.32925,,0.32925,0.35845,0.32465,,0.32465,0.35595,0.32075000000000004,,0.32065,2.32925,,,2.43305,2.27445,,,2.36435,0.36075,0.32925,,0.32925,0.35905000000000004,0.32465,,0.32465,0.35705000000000003,0.32075000000000004,,0.32065
-10,11.0,Na,pbesol,NAO/really_tight,-4.735905916955136e-19,-4.735905916955136e-19,-2.1369190897582077e-19,-2.1369190897582077e-19,-2.728948072739581e-20,8.386624238507382e-19,-3.0396494849817596e-20,8.451818131810368e-19,2.13245,,,2.13245,1.92445,,,1.92445,1.7429500000000002,,,1.7429500000000002,1.65525,,,1.65525,0.32175000000000004,0.28655,,0.28665,2.13245,,,2.13245,1.93655,,,1.92445,1.6417500000000005,,,1.7429500000000002,1.60865,,,1.65525,0.32175000000000004,0.28655,,0.28665
-11,12.0,Mg,pbesol,NAO/really_tight,-7.477870985792256e-19,-7.477870985792256e-19,-1.689447181334976e-19,-1.689447181334976e-19,1.1527386638208203e-19,1.2093851148430473e-18,1.2031064680911358e-19,1.2107776897515263e-18,1.4603500000000005,2.26205,,2.26205,1.40715,2.02065,,2.02065,1.3533500000000005,,,1.3533500000000005,1.2997500000000002,,,1.2997500000000002,1.2606500000000005,,,1.2606500000000005,1.42545,2.26205,,2.26205,1.3925500000000002,2.02065,,2.02065,1.3533500000000005,,,1.3533500000000005,1.3076500000000002,,,1.2997500000000002,1.24645,,,1.2606500000000005
-12,13.0,Al,pbesol,NAO/really_tight,-1.1453079464957762e-18,-4.598743576448447e-19,-3.3282014943878404e-19,-4.598743576448447e-19,-6.208499454292088e-21,9.476999460706736e-19,-3.1691053559423998e-21,9.405529787107776e-19,1.1619500000000005,1.59455,,1.59455,1.1366500000000002,1.4926500000000005,,1.4926500000000005,1.1104500000000002,1.39525,,1.39525,1.0835500000000002,1.31245,,1.31245,1.0574500000000002,1.24825,,1.0574500000000002,1.14105,1.59455,,1.59455,1.12325,1.4926500000000005,,1.4926500000000005,1.10305,1.39525,,1.39525,1.08065,1.31245,,1.31245,1.0574500000000002,1.24825,,1.0574500000000002
-13,14.0,Si,pbesol,NAO/really_tight,-1.5420517387512384e-18,-7.287596490306048e-19,-4.711280462293439e-19,-7.287596490306048e-19,-1.941552796862464e-19,1.3161192439717797e-18,-1.9154021501664e-19,1.3085216788566719e-18,0.97255,1.25405,,1.25405,0.96115,1.1862500000000002,,1.1861500000000005,0.94845,1.13305,,1.13305,0.93485,1.09275,,1.09275,0.92135,1.06255,,1.06255,0.96625,1.25405,,1.25405,0.95755,1.1862500000000002,,1.1861500000000005,0.94675,1.13305,,1.13305,0.93425,1.09275,,1.09275,0.92105,1.06255,,1.06255
-14,15.0,P,pbesol,NAO/really_tight,-1.0026164944707071e-18,-1.0026164944707071e-18,-5.988824056186943e-19,-5.988824056186943e-19,-6.188632880434539e-20,1.6797119287265674e-18,-5.75838299281728e-20,1.6748112979039681e-18,0.84845,1.04065,,1.04065,0.84145,0.99815,,0.99825,0.83365,0.96345,,0.96345,0.82515,0.93645,,0.93645,0.81655,0.91485,,0.91485,0.84975,1.04065,,1.04065,0.8431500000000001,0.99815,,0.99825,0.83555,0.96345,,0.96345,0.82715,0.93645,,0.93645,0.81825,0.91485,,0.91485
-15,16.0,S,pbesol,NAO/really_tight,-1.2238049878552513e-18,-9.563344184256575e-19,6.721403294281537e-19,-9.563344184256575e-19,-3.107430656403502e-19,1.6429916023790554e-18,-3.0649318320579837e-19,1.6351958787780672e-18,0.75715,0.89575,,0.89575,0.7523500000000001,0.86785,,0.86785,0.74685,0.84455,,0.84465,0.74095,0.82525,,0.82525,0.73465,0.80925,,0.80925,0.7584500000000001,0.89575,,0.89575,0.75425,0.86785,,0.86785,0.7493500000000001,0.84455,,0.84465,0.74375,0.82525,,0.82525,0.73765,0.80925,,0.80925
-16,17.0,Cl,pbesol,NAO/really_tight,-1.434324587121888e-18,-1.2973368838668672e-18,7.637111320133568e-19,-1.2973368838668672e-18,-5.557281163963213e-19,2.088924673029576e-18,-5.530809825598848e-19,2.081643996340608e-18,0.68635,0.7916500000000001,,0.7916500000000001,0.68265,0.7716500000000001,,0.77175,0.67845,0.75475,,0.75475,0.67395,0.74045,,0.74055,0.66915,0.72855,,0.72855,0.68635,0.7916500000000001,,0.7916500000000001,0.68325,0.7716500000000001,,0.77175,0.67965,0.75475,,0.75475,0.67565,0.74045,,0.74055,0.67115,0.72855,,0.72855
-17,18.0,Ar,pbesol,NAO/really_tight,-1.637994881334605e-18,-1.637994881334605e-18,7.165029978814848e-19,7.165029978814848e-19,3.130767977087272e-19,2.5359467223020463e-18,3.052130440857792e-19,2.5259628211741054e-18,2.48285,,,2.48285,2.44065,,,2.44065,0.62255,0.68355,,0.68355,0.62015,0.67715,,0.67715,0.61775,0.67215,,0.67215,2.45555,,,2.48285,2.41945,,,2.44065,0.62255,0.68355,,0.68355,0.6204500000000001,0.67715,,0.67715,0.6182500000000001,0.67215,,0.67215
-18,19.0,K,pbesol,NAO/really_tight,-4.000651043903808e-19,-4.000651043903808e-19,-2.35912496529696e-19,-2.35912496529696e-19,-2.3728743644017053e-20,7.015101478971372e-19,-2.5191023008838403e-20,7.066448051337023e-19,2.59055,,,2.59055,2.35535,,,2.35535,2.17835,,,2.17835,2.11175,,,2.11175,0.57025,0.61165,,0.61165,2.59055,,,2.59055,2.36315,,,2.35535,2.10275,,,2.17835,2.07145,,,2.11175,0.57025,0.61165,,0.61165
-19,20.0,Ca,pbesol,NAO/really_tight,-5.956107609590207e-19,-5.956107609590207e-19,-2.999178503540352e-19,-2.999178503540352e-19,1.6973439574143034e-19,9.660267474413094e-19,2.0589571753900799e-19,9.662935483005505e-19,1.9845500000000005,,0.6778500000000001,2.02405,1.92455,,0.69155,2.02465,1.80005,,,1.80005,1.72145,,,1.72145,1.6537500000000005,,,1.6537500000000005,1.9905500000000005,,2.02405,2.02405,1.9360500000000005,,2.02465,2.02465,1.80005,,,1.80005,1.7250500000000002,,,1.72145,1.62285,,,1.6537500000000005
-20,21.0,Sc,pbesol,NAO/really_tight,-6.193790511285889e-19,-5.346863927764801e-19,-4.2475624829352965e-19,-5.346863927764801e-19,1.2148015563300696e-19,1.118909098608585e-18,1.410604362250944e-19,8.712171832690368e-19,1.83845,,0.62665,0.62665,1.7451500000000002,,0.59975,0.59975,1.63735,,0.57985,0.57985,1.6080500000000002,,0.58795,0.58795,1.5436500000000002,,0.57475,1.5436500000000002,1.90405,,0.62665,0.62665,1.80245,,0.59975,0.59975,1.6739500000000005,,0.57985,0.57985,1.5921500000000002,,0.58795,0.58795,1.5434500000000002,,0.57475,1.5436500000000002
-21,22.0,Ti,pbesol,NAO/really_tight,-6.537585570577153e-19,-3.60954370900032e-19,-2.7886524955672323e-19,-3.60954370900032e-19,1.6453575239300806e-20,1.0569837882069122e-18,-4.5870316653504e-21,1.0780453676013504e-18,1.72395,,0.54805,0.54805,1.6242500000000002,,0.53105,0.53105,1.5897500000000002,,0.54105,0.54105,1.49795,,0.52515,0.52515,1.4511500000000002,,0.52035,0.52035,1.83145,,0.54805,0.54805,1.7183500000000005,,0.53105,0.53105,1.6017500000000002,,0.54105,0.54105,1.50635,,0.52515,0.52515,1.4673500000000002,,0.52035,0.52035
-22,23.0,V,pbesol,NAO/really_tight,-6.860119746110399e-19,-4.737828528900097e-19,-2.5654212269911676e-19,-4.737828528900097e-19,3.207644112398102e-20,1.149020162488591e-18,-7.4909767905504e-20,1.233900302742912e-18,1.6336500000000005,,0.49075,0.49075,1.5428500000000005,,0.48245,0.48245,1.50005,,0.48735,0.48745,1.4161500000000002,,0.47755,0.47755,1.3880500000000002,,0.47815,0.47815,1.7727500000000005,,0.49075,0.49075,1.6697500000000003,,0.48245,0.48245,1.53855,,0.48735,0.48745,1.4460500000000005,,0.47755,0.47755,1.4299500000000005,,0.47815,0.47815
-23,24.0,Cr,pbesol,NAO/really_tight,-5.855202526012224e-19,-5.855202526012224e-19,-2.41920658857696e-19,-2.41920658857696e-19,4.191348994780905e-20,1.2072888700509913e-18,3.4796071850534405e-20,1.2477367000401407e-18,1.5554500000000002,,0.44635,0.44635,1.4929500000000002,,0.44565,0.44565,1.42555,,0.44465,0.44455,1.36065,,0.44075,0.44065,1.3251500000000005,,0.44005,0.44005,1.7183500000000005,,0.44635,0.44635,1.6446500000000002,,0.44565,0.44565,1.4864500000000005,,0.44465,0.44455,1.41765,,0.44065,0.44065,1.3843500000000002,,0.44005,0.44005
-24,25.0,Mn,pbesol,NAO/really_tight,-7.023141217276799e-19,-7.023141217276799e-19,-5.8543533724032e-19,-5.8543533724032e-19,2.258200879899092e-19,1.162632436104754e-18,2.4415729742033283e-19,1.095776656263744e-18,1.4462500000000005,,0.41085,0.41085,1.3757500000000005,,0.40605,0.40615,1.3014500000000002,,0.40165,0.40175,1.2767500000000005,,0.40265,0.40265,1.2254500000000002,,0.40045,0.40055,1.5188500000000005,,0.41085,0.41085,1.4621500000000005,,0.40605,0.40615,1.39555,,0.40165,0.40175,1.3540500000000002,,0.40265,0.40265,1.26405,,0.40045,0.40055
-25,26.0,Fe,pbesol,NAO/really_tight,-8.667358952606594e-19,-7.150978889850431e-19,-1.7051965775174398e-19,-7.150978889850431e-19,6.638678108529952e-21,1.252299699056813e-18,2.04389671515456e-20,1.1472097301446655e-18,1.4390500000000002,,0.37955,0.37955,1.33685,,0.37815,0.37815,1.2632500000000002,,0.37705,0.37705,1.23635,,0.38075,0.38075,1.17985,,0.37795,0.37795,1.5234500000000002,,0.37955,0.37955,1.42735,,0.37815,0.37815,1.3419500000000002,,0.37705,0.37705,1.2950500000000005,,0.38075,0.38075,1.2231500000000002,,0.37795,0.37795
-26,27.0,Co,pbesol,NAO/really_tight,-8.179095627417794e-19,-6.4561469329418875e-19,-5.16958308467328e-20,-6.4561469329418875e-19,-8.849870741969593e-20,1.3036883878392516e-18,-1.391121894542016e-19,1.362306748016928e-18,1.3996500000000005,,0.35645,0.35645,1.2954500000000002,,0.35495,0.35495,1.25445,,0.35695,0.35705000000000003,1.19385,,0.35705000000000003,0.35695,1.17365,,0.35955000000000004,0.35945,1.45195,,0.35645,0.35645,1.35325,,0.35495,0.35495,1.3014500000000002,,0.35695,0.35705000000000003,1.23165,,0.35705000000000003,0.35695,1.2001500000000005,,0.35955000000000004,0.35945
-27,28.0,Ni,pbesol,NAO/really_tight,-7.8310387783152e-19,-6.167610945302017e-19,-5.844371812055615e-19,-6.167610945302017e-19,-1.1663106875694404e-19,1.3153683339082506e-18,-2.0073510664341123e-19,1.3582099823975426e-18,1.36885,,0.33545,0.33545,1.2734500000000002,,0.33525,1.2734500000000002,1.24175,,0.33775,0.33775,1.1788500000000002,,0.33795000000000003,0.33795000000000003,1.1424500000000002,,0.33905,0.33905,1.3925500000000002,,0.33545,0.33545,1.30215,,0.33525,1.2734500000000002,1.25855,,0.33775,0.33775,1.1950500000000002,,0.33795000000000003,0.33795000000000003,1.1540500000000002,,0.33905,0.33905
-28,29.0,Cu,pbesol,NAO/really_tight,-7.788468945500545e-19,-7.788468945500545e-19,-6.354520869884543e-19,-6.354520869884543e-19,-1.5907904161895516e-19,1.3738304466202686e-18,-1.864885521312576e-19,1.3703608898896894e-18,1.35105,,0.31955,0.31955,1.2512500000000002,,0.31915,0.31925000000000003,1.19365,,0.31995,1.19365,1.1546500000000002,,0.31905,1.1546500000000002,1.1283500000000002,,0.31795,0.31795,1.35105,,0.31955,0.31955,1.2570500000000002,,1.2512500000000002,0.31925000000000003,1.20145,,0.31995,1.19365,1.1579500000000005,,0.31905,1.1546500000000002,1.1283500000000002,,0.31795,0.31795
-29,30.0,Zn,pbesol,NAO/really_tight,-9.577875926207231e-19,-9.577875926207231e-19,-1.1194408049529602e-19,-1.1194408049529602e-19,2.307826906841117e-19,1.5416266236154943e-18,2.3452821592932478e-19,1.5386935765540419e-18,1.16775,1.84665,0.29985,1.84665,1.1358500000000002,1.7167500000000002,0.29985,1.7167500000000002,1.10495,,0.29975,1.10495,1.07245,,0.29975,1.07245,1.04835,,0.29965,1.04835,1.1487500000000002,1.84665,0.29985,1.84665,1.12735,1.7167500000000002,0.29985,1.7167500000000002,1.10495,,0.29975,1.10495,1.07515,,0.29975,1.07245,1.0510500000000005,,0.29965,1.04835
-30,31.0,Ga,pbesol,NAO/really_tight,-1.349216965024992e-18,-4.422199734602496e-19,-3.13177464067776e-19,-4.422199734602496e-19,1.0410605623997649e-20,9.395456165709763e-19,1.445964400272e-20,9.311850520089602e-19,1.0398500000000002,1.5740500000000002,0.28245000000000003,1.5740500000000002,1.02395,1.4410500000000002,0.28245000000000003,1.4410500000000002,1.00645,1.3352500000000005,0.28245000000000003,1.3352500000000005,0.98825,1.26045,0.28235,1.26045,0.97045,1.2086500000000002,0.28225,0.97045,1.02195,1.5740500000000002,0.28245000000000003,1.5740500000000002,1.0116500000000002,1.4410500000000002,0.28245000000000003,1.4410500000000002,0.99925,1.3352500000000005,0.28245000000000003,1.3352500000000005,0.98515,1.26045,0.28235,1.26045,0.97045,1.2086500000000002,0.28225,0.97045
-31,32.0,Ge,pbesol,NAO/really_tight,-1.7176006289156737e-18,-7.005885775070784e-19,-4.527366607991807e-19,-7.005885775070784e-19,-1.7907534659087428e-19,1.2719334699180574e-18,-1.768867076428032e-19,1.264565963265024e-18,0.93945,1.2891500000000002,0.26675,1.2890500000000005,0.93185,1.2185500000000002,0.26675,1.2186500000000002,0.92355,1.16345,0.26675,1.16345,0.91485,1.1215500000000005,0.26665,1.1215500000000005,0.90635,1.09045,0.26665,1.09045,0.93235,1.2891500000000002,0.26675,1.2890500000000005,0.92685,1.2185500000000002,0.26675,1.2186500000000002,0.92025,1.16345,0.26675,1.16345,0.91285,1.1215500000000005,0.26665,1.1215500000000005,0.90515,1.09045,0.26665,1.09045
-32,33.0,As,pbesol,NAO/really_tight,-9.45446026110701e-19,-9.45446026110701e-19,-5.746703125251647e-19,-5.746703125251647e-19,-7.522066707563774e-20,1.5811571914698999e-18,-6.968667212169599e-20,1.5764841165088511e-18,0.86805,1.1199500000000002,0.25245,1.1198500000000002,0.8632500000000001,1.07705,0.25255,1.07705,0.8572500000000001,1.04265,0.25255,1.04275,0.84985,1.0170500000000002,0.25255,1.0170500000000002,0.8421500000000001,0.99705,0.25245,0.99705,0.86555,1.1199500000000002,0.25245,1.1198500000000002,0.8601500000000001,1.07705,0.25255,1.07705,0.85375,1.04265,0.25255,1.04275,0.84735,1.0170500000000002,0.25255,1.0170500000000002,0.84025,0.99705,0.25245,0.99705
-33,34.0,Se,pbesol,NAO/really_tight,-1.1351389314835584e-18,-8.99428309208083e-19,8.1060043299768965e-19,-8.99428309208083e-19,-3.122105440684873e-19,1.5300036108883695e-18,-3.0764835254939523e-19,1.5219316047472319e-18,0.8078500000000001,1.00435,0.23975,1.00435,0.80435,0.97625,0.23975,0.97625,0.79995,0.95325,0.23975,0.95325,0.79495,0.93445,0.23975,0.93445,0.78945,0.91925,0.23975,0.91925,0.80765,1.00435,0.23975,1.00435,0.80405,0.97625,0.23975,0.97625,0.79955,0.95325,0.23975,0.95325,0.79435,0.93445,0.23975,0.93445,0.78845,0.91925,0.23975,0.91925
-34,35.0,Br,pbesol,NAO/really_tight,-1.3108015761880703e-18,-1.1945091883439234e-18,9.104384669462207e-19,-1.1945091883439234e-18,-5.337886018909104e-19,1.9019853869606586e-18,-5.3131701534293775e-19,1.8954454381777147e-18,0.75765,0.91885,0.22815,0.91885,0.75485,0.8984500000000001,0.22815,0.8984500000000001,0.7514500000000001,0.8813500000000001,0.22815,0.8813500000000001,0.74755,0.86705,0.22815,0.86705,0.7432500000000001,0.8552500000000001,0.22815,0.85535,0.75765,0.91885,0.22815,0.91885,0.75495,0.8984500000000001,0.22815,0.8984500000000001,0.75165,0.8813500000000001,0.22815,0.8813500000000001,0.74775,0.86705,0.22815,0.86705,0.74345,0.8552500000000001,0.22815,0.85535
-35,36.0,Kr,pbesol,NAO/really_tight,-1.478850677590541e-18,-1.478850677590541e-18,6.8432167827609595e-19,6.8432167827609595e-19,3.0145547848373913e-19,2.256187003175064e-18,2.9560639306746236e-19,2.2503083335654656e-18,2.55855,,,2.55855,2.50855,,,2.50855,0.70935,0.82165,0.21765,0.82165,0.7070500000000001,0.8129500000000001,0.21765,0.81305,0.70465,0.8058500000000001,0.21765,0.8058500000000001,2.53185,,,2.55855,2.48915,,,2.50855,0.70935,0.82165,0.21765,0.82165,0.70725,0.8129500000000001,0.21765,0.81305,0.70485,0.8058500000000001,0.21765,0.8058500000000001
-36,37.0,Rb,pbesol,NAO/really_tight,-3.8380140951264e-19,-3.8380140951264e-19,-2.446187242871232e-19,-2.446187242871232e-19,-2.705654299207124e-20,6.750744916019668e-19,-2.7799366547500796e-20,6.781821374651904e-19,2.73545,,,2.73545,2.47175,,,2.47175,2.28465,,,2.28465,2.21795,,,2.21795,0.66755,0.75585,0.20815,0.75585,2.73545,,,2.73545,2.47625,,,2.47175,2.21905,,,2.28465,2.18135,,,2.21795,0.66755,0.75585,0.20815,0.75585
-37,38.0,Sr,pbesol,NAO/really_tight,-5.637306505583424e-19,-5.637306505583424e-19,-1.7614329769075199e-19,-1.7614329769075199e-19,1.3720372793156574e-19,9.074193717850173e-19,1.3777597415245438e-19,9.067150084794814e-19,2.15165,,1.91655,2.26675,2.04865,,1.19595,2.26625,1.9539500000000003,,,1.9539500000000003,1.87045,,,1.87045,1.80175,,,1.80175,2.14275,,1.91655,2.26675,2.03815,,2.26625,2.26625,1.9539500000000003,,,1.9539500000000003,1.8736500000000005,,,1.87045,1.7754500000000002,,,1.80175
-38,39.0,Y,pbesol,NAO/really_tight,-5.9207475715691525e-19,-4.043861747366784e-19,-3.1788946550954877e-19,-4.043861747366784e-19,1.196241654007013e-19,1.0129043188910457e-18,1.2838081044808319e-19,9.981015607532927e-19,1.9480500000000005,,1.0513500000000002,1.0513500000000002,1.86105,,0.98615,0.98615,1.7728500000000005,,0.94225,0.94225,1.69165,,0.91145,0.91145,1.6343500000000002,,0.89365,1.6343500000000002,2.01015,,1.0513500000000002,1.0513500000000002,1.91135,,0.98615,0.98615,1.80415,,0.94225,0.94225,1.7045500000000002,,0.91145,0.91145,1.6343500000000002,,0.89365,1.6343500000000002
-39,40.0,Zr,pbesol,NAO/really_tight,-6.8070396346632955e-19,-4.378860857009856e-19,-3.147540058626432e-19,-4.378860857009856e-19,-1.7741411212167523e-20,1.046920081061029e-18,-3.65841009593472e-20,1.0360907706090818e-18,1.8132500000000005,,0.89085,0.89105,1.7273500000000002,,0.86355,0.86365,1.6905500000000002,,0.8701500000000001,0.8701500000000001,1.61715,,0.84665,0.84665,1.56065,,0.8299500000000001,0.8299500000000001,1.91915,,0.89085,0.89105,1.81335,,0.86355,0.86365,1.6911500000000002,,0.8701500000000001,0.8701500000000001,1.61875,,0.84665,0.84665,1.56245,,1.56065,0.8299500000000001
-40,41.0,Nb,pbesol,NAO/really_tight,-7.224086209057536e-19,-5.935824053570881e-19,-2.8366537071264e-19,-5.935824053570881e-19,-2.317804826875015e-21,1.1656332712578436e-18,2.579504359488e-22,1.2306943473246914e-18,1.76195,,0.8339500000000001,0.8339500000000001,1.6689500000000002,,0.81065,0.8107500000000001,1.5903500000000002,,0.79105,0.79105,1.52995,,0.77535,0.77535,1.51195,,0.77385,0.77375,1.74965,,0.8339500000000001,0.8339500000000001,1.67315,,0.81065,0.8107500000000001,1.60055,,0.79105,0.79105,1.5413500000000002,,0.77535,0.77535,1.5371500000000002,,0.77375,0.77375
-41,42.0,Mo,pbesol,NAO/really_tight,-7.365013664623105e-19,-7.365013664623105e-19,-2.586810284878848e-19,-2.586810284878848e-19,-1.559238294561716e-22,1.2166521985051119e-18,-4.1704657439423996e-21,1.215097157921203e-18,1.62715,,0.73655,0.73655,1.5711500000000005,,0.7341500000000001,0.7341500000000001,1.5173500000000002,,0.73075,0.73075,1.4766500000000002,,0.72535,0.72535,1.4443500000000002,,0.71955,0.71965,1.82565,,0.73655,0.73655,1.7274500000000002,,0.7341500000000001,0.7341500000000001,1.5474500000000002,,0.73075,0.73075,1.51385,,0.7252500000000001,0.72535,1.47955,,0.71955,0.71965
-42,43.0,Tc,pbesol,NAO/really_tight,-7.991560853953153e-19,-5.181551344030656e-19,-7.604250677640959e-20,-5.181551344030656e-19,-5.419202202849254e-20,1.1105247881857553e-18,-6.076094616721921e-20,1.088776746607469e-18,1.5709500000000003,,0.68465,0.68455,1.48155,,0.67905,0.67895,1.4480500000000005,,0.67945,0.67945,1.4024500000000002,,0.67665,0.67665,1.3577500000000002,,0.67145,0.67145,1.7147500000000002,,0.68455,0.68455,1.60875,,0.67895,0.67895,1.5407500000000005,,0.67945,0.67945,1.46405,,0.67665,0.67665,1.3806500000000002,,0.67145,0.67145
-43,44.0,Ru,pbesol,NAO/really_tight,-7.649576254243391e-19,-6.134493954550081e-19,-5.042065847423808e-19,-6.134493954550081e-19,-1.0094440099264065e-19,1.2559595190672833e-18,-1.0123673413848961e-19,1.3617844384385472e-18,1.5235500000000002,,0.64305,0.64305,1.4688500000000002,,0.64265,0.64265,1.4226500000000002,,0.64205,0.64195,1.36915,,0.63735,0.63735,1.3598500000000002,,0.63785,0.63795,1.61705,,0.64305,0.64305,1.53855,,0.64265,0.64265,1.4723500000000005,,0.64205,0.64195,1.40755,,0.63735,0.63735,1.38695,,0.63785,0.63795
-44,45.0,Rh,pbesol,NAO/really_tight,-8.558330833561153e-19,-6.806142415755647e-19,-5.339590045906369e-19,-6.806142415755647e-19,-1.250459919629753e-19,1.2756597866642882e-18,-8.858915189389441e-20,1.2543200437750079e-18,1.5172500000000002,,0.60975,0.60975,1.4662500000000005,,0.6113500000000001,0.6113500000000001,1.4042500000000002,,0.6093500000000001,0.6092500000000001,1.36515,,0.60785,0.60785,1.3160500000000002,,0.60385,0.60385,1.56845,,0.60975,0.60975,1.49815,,0.6113500000000001,0.6113500000000001,1.4300500000000005,,0.6093500000000001,0.6092500000000001,1.3835500000000005,,0.60785,0.60785,1.3322500000000002,,0.60385,0.60385
-45,46.0,Pd,pbesol,NAO/really_tight,-6.563204374743743e-19,-6.563204374743743e-19,-5.40237934767552e-19,-5.40237934767552e-19,-9.846253327654162e-20,1.4270195589496918e-18,-1.1798588853233279e-19,1.4128938726420671e-18,1.56045,,0.58385,0.58385,1.4732500000000002,,0.5821500000000001,1.4732500000000002,1.40755,,0.58065,0.58065,1.33065,,0.5770500000000001,0.5770500000000001,1.27625,,0.5739500000000001,0.5739500000000001,1.5489500000000005,,1.56045,0.58385,1.4704500000000005,,0.5821500000000001,1.4732500000000002,1.40755,,0.58065,0.58065,1.33665,,0.5770500000000001,0.5770500000000001,1.28405,,0.5739500000000001,0.5739500000000001
-46,47.0,Ag,pbesol,NAO/really_tight,-7.6066859861045765e-19,-7.6066859861045765e-19,-6.227564394452352e-19,-6.227564394452352e-19,-1.5735768068274204e-19,1.293691932051893e-18,-1.5423353240131198e-19,1.290439513514323e-18,1.4509500000000002,,0.5498500000000001,1.4509500000000002,1.3741500000000002,,0.5498500000000001,1.3741500000000002,1.31445,,0.5498500000000001,1.31445,1.2733500000000002,,0.54855,1.2733500000000002,1.2430500000000002,,0.54695,0.54695,1.4509500000000002,,0.5498500000000001,1.4509500000000002,1.37525,,0.5498500000000001,1.3741500000000002,1.3159500000000002,,0.5498500000000001,1.31445,1.27415,,0.54855,1.2733500000000002,1.2430500000000002,,0.54695,0.54695
-47,48.0,Cd,pbesol,NAO/really_tight,-9.083588416924223e-19,-9.083588416924223e-19,-1.2850738240112642e-19,-1.2850738240112642e-19,2.1344949965494005e-19,1.4539163072538865e-18,2.166367096048512e-19,1.4509279434432384e-18,1.2969500000000005,1.94255,0.51985,1.94255,1.2637500000000002,1.83245,0.5196500000000001,1.83245,1.23185,,0.51935,1.23185,1.19995,,0.51905,1.19995,1.1749500000000002,,0.51865,1.1749500000000002,1.27665,1.94255,0.51985,1.94255,1.2545500000000005,1.83245,0.5196500000000001,1.83245,1.23185,,0.51935,1.23185,1.20145,,0.51905,1.19995,1.17545,,0.51865,1.1749500000000002
-48,49.0,In,pbesol,NAO/really_tight,-1.2436976127791042e-18,-4.2446945867840638e-19,-3.094187577153792e-19,-4.2446945867840638e-19,1.02646649776029e-21,8.819092448618905e-19,3.8564391262655995e-21,8.748733503177022e-19,1.1742500000000002,1.69345,0.49335,1.69345,1.15905,1.59255,0.49335,1.59255,1.14335,1.5050500000000002,0.49325,1.5050500000000002,1.1281500000000002,1.4350500000000002,0.49305,1.4350500000000002,1.1135500000000005,1.3797500000000005,0.49275,1.1135500000000005,1.15915,1.69345,0.49335,1.69345,1.1487500000000002,1.59255,0.49335,1.59255,1.13735,1.5050500000000002,0.49325,1.5050500000000002,1.12545,1.4350500000000002,0.49305,1.4350500000000002,1.1135500000000005,1.3797500000000005,0.49275,1.1135500000000005
-49,50.0,Sn,pbesol,NAO/really_tight,-1.5579629547724034e-18,-6.562146938174015e-19,-4.403213941646017e-19,-6.562146938174015e-19,-1.7923053182564212e-19,1.1709106648068196e-18,-1.779249180930816e-19,1.1656668048162818e-18,1.0897500000000002,1.47185,0.46985,1.47185,1.0798500000000002,1.40125,0.46985,1.40125,1.06895,1.3472500000000005,0.46975,1.3472500000000005,1.0575500000000002,1.30685,0.46965,1.30685,1.04605,1.2768500000000005,0.46945,1.2768500000000005,1.0756500000000002,1.47185,0.46985,1.47185,1.06905,1.40125,0.46985,1.40125,1.0611500000000005,1.3472500000000005,0.46975,1.3472500000000005,1.05215,1.30685,0.46965,1.30685,1.04275,1.2768500000000005,0.46945,1.2768500000000005
-50,51.0,Sb,pbesol,NAO/really_tight,-8.740594445943358e-19,-8.740594445943358e-19,-5.590779296515392e-19,-5.590779296515392e-19,-9.344837734520248e-20,1.43562305514181e-18,-8.891759810115841e-20,1.433435379097344e-18,1.01825,1.31895,0.44855,1.31885,1.01235,1.2715500000000002,0.44855,1.2715500000000002,1.0055500000000002,1.23215,0.44865,1.23225,0.99755,1.20205,0.44855,1.20205,0.98945,1.17755,0.44845,1.17755,1.0134500000000002,1.31895,0.44855,1.31885,1.00665,1.2715500000000002,0.44855,1.2715500000000002,0.99925,1.23215,0.44865,1.23225,0.99285,1.20205,0.44855,1.20205,0.98595,1.17755,0.44845,1.17755
-51,52.0,Te,pbesol,NAO/really_tight,-1.03156141730208e-18,-8.338944788875009e-19,7.497481627630848e-19,-8.338944788875009e-19,-3.0773031990500134e-19,1.3928403411114331e-18,-3.0426615770288645e-19,1.3859965315320769e-18,0.95895,1.19745,0.42935,1.19745,0.95495,1.16925,0.42945,1.16935,0.95025,1.14515,0.42945,1.14515,0.94485,1.1244500000000002,0.42945,1.1245500000000002,0.93905,1.10725,0.42935,1.10725,0.95785,1.19745,0.42935,1.19745,0.95345,1.16925,0.42945,1.16935,0.94825,1.14515,0.42945,1.14515,0.94225,1.1244500000000002,0.42945,1.1245500000000002,0.93595,1.10725,0.42935,1.10725
-52,53.0,I,pbesol,NAO/really_tight,-1.1785338852579264e-18,-1.0824978164305536e-18,7.623685080051263e-19,-1.0824978164305536e-18,-5.03782328377411e-19,1.6959451290544378e-18,-5.025499341164736e-19,1.6910862080180546e-18,0.90905,1.11305,0.41205,1.11315,0.90605,1.09115,0.41205,1.09115,0.90235,1.07275,0.41205,1.07275,0.89815,1.0573500000000002,0.41205,1.0573500000000002,0.89365,1.04455,0.41205,1.04455,0.90905,1.11305,0.41205,1.11315,0.90585,1.09115,0.41205,1.09115,0.90195,1.07275,0.41205,1.07275,0.8974500000000001,1.0573500000000002,0.41205,1.0573500000000002,0.89265,1.04455,0.41205,1.04455
-53,54.0,Xe,pbesol,NAO/really_tight,-1.3185304762068098e-18,-1.3185304762068098e-18,2.326825084621632e-19,2.326825084621632e-19,3.019842576519731e-19,1.986509440246879e-18,2.9769883573422723e-19,1.982576609346681e-18,2.76075,,,2.76075,2.68925,,,2.68925,0.8603500000000001,1.01185,0.39615,1.01185,0.8583500000000001,1.0029500000000002,0.39615,1.0030500000000002,0.8563500000000001,0.99585,0.39615,0.99585,2.72705,,,2.76075,2.66785,,,2.68925,0.8603500000000001,1.01185,0.39615,1.01185,0.85845,1.0029500000000002,0.39615,1.0030500000000002,0.8563500000000001,0.99585,0.39615,0.99585
-54,55.0,Cs,pbesol,NAO/really_tight,-3.5453605135710715e-19,-3.5453605135710715e-19,-2.3708048328625923e-19,-2.3708048328625923e-19,-2.433573306906956e-20,6.25970373692195e-19,-2.4865781154816e-20,6.27340266757344e-19,2.97885,,,2.97885,2.71555,,,2.71555,2.49825,,,2.49825,2.41375,,,2.41375,0.81755,0.94175,0.38155,0.94165,2.97885,,,2.97885,2.70845,,,2.71555,2.42225,,,2.49825,2.37115,,,2.41375,0.81755,0.94175,0.38155,0.94165
-55,56.0,Ba,pbesol,NAO/really_tight,-5.149924377536063e-19,-5.149924377536063e-19,-3.0389124837361924e-19,-3.0389124837361924e-19,1.5623835202881757e-19,8.296893099996486e-19,1.61587523090784e-19,8.288155789995648e-19,2.58515,,,1.26645,2.34345,,,1.26635,2.19055,,,2.19055,2.11685,,,2.11685,2.06205,,,2.06205,2.72705,,,1.26645,2.39315,,,1.26635,2.19055,,,2.19055,2.12055,,,2.11685,2.04095,,,2.06205
-56,57.0,La,pbesol,NAO/really_tight,-5.271353343626496e-19,-3.979582421340288e-19,8.79979487208192e-20,-3.979582421340288e-19,9.464193485050212e-20,9.088710094915499e-19,9.68243397248064e-20,9.662695156512385e-19,2.20725,,1.2930500000000005,1.2930500000000005,2.12875,,1.2406500000000005,1.2406500000000005,2.04715,,1.1988500000000002,1.1988500000000002,1.96955,,1.1660500000000005,0.39765,1.93315,,1.15555,1.93315,2.20725,,1.2930500000000005,1.2930500000000005,2.12875,,1.2406500000000005,1.2406500000000005,2.04725,,1.1988500000000002,1.1988500000000002,1.96955,,1.1660500000000005,0.39765,1.93315,,1.15555,1.93315
-57,58.0,Ce,pbesol,NAO/really_tight,-5.368765682171136e-19,-4.164169189822657e-19,-3.422842067378496e-19,-4.164169189822657e-19,6.063248362771404e-20,8.73661560048648e-19,6.51268774588992e-20,9.721911604417151e-19,2.11365,,1.28845,1.28855,2.06745,,1.22975,1.22965,2.01675,,1.1840500000000005,0.38025,1.95885,,1.14725,0.38045,1.91875,,1.14165,0.38115,2.15155,,1.28845,1.28855,2.10145,,1.22975,1.22965,2.04445,,0.38025,0.38025,1.97865,,0.38045,0.38045,1.91425,,0.38115,0.38115
-58,59.0,Pr,pbesol,NAO/really_tight,-4.927798610828352e-19,-3.419221148215489e-19,-2.4930348872634236e-19,-3.419221148215489e-19,1.527994561444034e-19,8.421348737891972e-19,1.400414518942656e-19,7.422499761777409e-19,2.16025,,,0.36275,2.08525,,,0.36355,2.00745,,,0.36435,1.9460500000000005,,,1.1663500000000002,1.87655,,,0.36515,2.23135,,,0.36275,2.14735,,,0.36355,2.05275,,,0.36435,1.9478500000000003,,,1.1663500000000002,1.87215,,,0.36515
-59,60.0,Nd,pbesol,NAO/really_tight,-4.92821517674976e-19,-3.686656469759424e-19,-2.8902304933259524e-19,-3.686656469759424e-19,1.856511745220875e-19,8.531989447670162e-19,2.001182686444032e-19,8.499322668617087e-19,2.08955,,,0.34905,2.04505,,,0.34975,1.98395,,,0.34975,1.93695,,,0.34995000000000004,1.87495,,,0.34995000000000004,2.13675,,,0.34905,2.09275,,,0.34975,2.02915,,,0.34975,1.97475,,,0.34995000000000004,1.88495,,,0.34995000000000004
-60,61.0,Pm,pbesol,NAO/really_tight,-5.009541662021569e-19,-4.711488745254143e-19,-2.806068155435328e-19,-4.711488745254143e-19,2.1030965005657013e-19,8.518783506981942e-19,2.2828453363806725e-19,8.227865883754945e-19,2.13195,,,0.33635000000000004,2.05865,,,0.33695,1.94845,,,0.33605,1.90025,,,0.33685000000000004,1.8249500000000003,,,0.33675,2.21585,,,0.33635000000000004,2.13785,,,0.33695,2.01445,,,0.33605,1.95365,,,0.33685000000000004,1.84395,,,0.33675
-61,62.0,Sm,pbesol,NAO/really_tight,-5.420980618243007e-19,-4.943419832881152e-19,-2.5035451658958715e-19,-4.943419832881152e-19,2.217588522558094e-19,8.492512296544299e-19,2.6331772762848003e-19,8.08024132991443e-19,2.11525,,,0.32455,2.04255,,,0.32505,1.9256500000000003,,,0.32415,1.88035,,,0.32485,1.8012500000000002,,,0.32465,2.20385,,,0.32455,2.12965,,,0.32505,2.00175,,,0.32415,1.94265,,,0.32485,1.83045,,,0.32465
-62,63.0,Eu,pbesol,NAO/really_tight,-5.142394147418303e-19,-5.142394147418303e-19,-2.547028239384384e-19,-2.547028239384384e-19,2.2228906054496965e-19,8.756860063491807e-19,2.1950300357946237e-19,8.767478969640381e-19,2.11395,,,0.31155,1.99555,,,0.31295,1.8915500000000005,,,0.31275000000000003,1.82645,,,0.31275000000000003,1.76785,,,0.31275000000000003,2.24045,,,0.31155,2.11355,,,0.31295,1.96385,,,0.31275000000000003,1.88045,,,0.31275000000000003,1.7835500000000002,,,0.31275000000000003
-63,64.0,Gd,pbesol,NAO/really_tight,-5.437515080969664e-19,-3.1921766992819203e-19,-1.82984591861568e-19,-3.1921766992819203e-19,1.6294020876952392e-19,9.520928320648485e-19,1.691546032708224e-19,1.0483554326413056e-18,1.88255,,1.1660500000000005,0.30015000000000003,1.85435,,1.1202500000000002,0.29685,1.81265,,1.0639500000000002,0.30115000000000003,1.7585500000000005,,1.01465,0.30105,1.7225500000000002,,0.99745,0.30145,1.93945,,1.1660500000000005,0.30015000000000003,1.89535,,1.1202500000000002,0.29685,1.86515,,1.0639500000000002,0.30115000000000003,1.80955,,1.01465,0.30105,1.7798500000000002,,0.99745,0.30145
-64,65.0,Tb,pbesol,NAO/really_tight,-5.521437092367168e-19,-2.427634037602368e-19,-1.5467252879541118e-19,-2.427634037602368e-19,1.4962767516999603e-19,9.091045748035899e-19,2.171958692455104e-19,1.0090604488395647e-18,2.00185,,,0.29245,1.90615,,,0.29265,1.83255,,,0.29295,1.7533500000000002,,,0.29245,1.7209500000000002,,,0.29295,2.10935,,,0.29245,1.98325,,,0.29265,1.87255,,,0.29295,1.77795,,,0.29245,1.7404500000000005,,,0.29295
-65,66.0,Dy,pbesol,NAO/really_tight,-5.543883586824575e-19,-2.007895806485184e-19,-1.6877648958831362e-19,-2.007895806485184e-19,2.859865561367852e-19,8.476084218147736e-19,2.5599898482466556e-19,9.999809139294912e-19,2.03365,,,0.28435,1.9039500000000005,,,0.28455,1.82685,,,0.28475,1.7465500000000005,,,0.28465,1.70795,,,0.28485,2.04685,,,0.28435,1.96185,,,0.28455,1.8534500000000005,,,0.28475,1.7666500000000005,,,0.28465,1.72165,,,0.28485
-66,67.0,Ho,pbesol,NAO/really_tight,-5.660970654272641e-19,-2.808679703327232e-19,-1.41055629695232e-19,-2.808679703327232e-19,1.7976155724848245e-19,8.293682498337584e-19,3.3708514360335357e-19,9.968967239344511e-19,2.00265,,,0.27735,1.95845,,,0.27755,1.80255,,,0.27685,1.71775,,,0.27655,1.6759500000000005,,,0.27695000000000003,2.04265,,,0.27735,1.95545,,,0.27755,1.82375,,,0.27685,1.73395,,,0.27655,1.6788500000000002,,,0.27695000000000003
-67,68.0,Er,pbesol,NAO/really_tight,-5.782768120985856e-19,-3.5203184929879685e-19,-1.15220531684832e-19,-3.5203184929879685e-19,3.2583669414713683e-19,9.621676551223224e-19,3.827183381169792e-19,1.0138894091746558e-18,1.97675,,,0.26955,1.93455,,,0.26995,1.7838500000000002,,,0.26945,1.7290500000000002,,,0.26955,1.67555,,,0.26945,2.00615,,,0.26955,1.93025,,,0.26995,1.7933500000000002,,,0.26945,1.7290500000000002,,,0.26955,1.6758500000000005,,,0.26945
-68,69.0,Tm,pbesol,NAO/really_tight,-5.3237124755942395e-19,-4.123778317212288e-19,-8.963056669741439e-20,-4.123778317212288e-19,3.3166908166359355e-19,9.764153792039804e-19,4.02618973923936e-19,1.0352944888285442e-18,1.97505,,,0.26335000000000003,1.90435,,,0.26275,1.76175,,,0.26245,1.7064500000000002,,,1.7064500000000002,1.6576500000000003,,,0.26245,1.97675,,,0.26335000000000003,1.90435,,,0.26275,1.76585,,,0.26245,1.7065500000000002,,,1.7064500000000002,1.65895,,,0.26245
-69,70.0,Yb,pbesol,NAO/really_tight,-4.619812199011968e-19,-4.619812199011968e-19,-6.7427603086368e-20,-6.7427603086368e-20,2.761792965734941e-19,9.987871000763518e-19,2.9479408952071683e-19,1.023236507580403e-18,1.88885,,,2.16005,1.81145,,,2.14435,1.7393500000000002,,,0.25575000000000003,1.6737500000000003,,,0.25575000000000003,1.6245500000000002,,,1.6245500000000002,1.89835,,,2.16005,1.81145,,,2.14435,1.7393500000000002,,,0.25575000000000003,1.6765500000000002,,,0.25575000000000003,1.6204500000000002,,,1.6245500000000002
-70,71.0,Lu,pbesol,NAO/really_tight,-6.776662365932928e-19,-2.8430143483109763e-19,-2.016932082626496e-19,-2.8430143483109763e-19,2.0075207368511676e-19,8.680646123733796e-19,2.102584444774464e-19,8.503151870740799e-19,1.7590500000000002,,1.0976500000000002,1.0976500000000002,1.6822500000000002,,1.02065,1.02065,1.61705,,0.97425,0.97425,1.5651500000000005,,0.94395,0.94395,1.5267500000000005,,0.92445,1.5267500000000005,1.80785,,1.0976500000000002,1.0976500000000002,1.7167500000000002,,1.02065,1.02065,1.6363500000000002,,0.97425,0.97425,1.57265,,0.94395,0.94395,1.5267500000000005,,0.92445,1.5267500000000005
-71,72.0,Hf,pbesol,NAO/really_tight,-7.222916620124351e-19,-4.843283794081153e-19,-3.1212323185128957e-19,-4.843283794081153e-19,7.529225554014339e-20,1.1105136210013612e-18,8.09884260048192e-20,1.0981895342546687e-18,1.64915,,0.95255,0.95255,1.5780500000000002,,0.91725,0.91735,1.52235,,0.8924500000000001,0.8924500000000001,1.4789500000000002,,0.87385,0.87385,1.44585,,0.85975,0.85975,1.7567500000000005,,0.95255,0.95255,1.64545,,0.91725,0.91735,1.5600500000000002,,0.8924500000000001,0.8924500000000001,1.4986500000000005,,0.87385,0.87385,1.4549500000000002,,0.85975,0.85975
-72,73.0,Ta,pbesol,NAO/really_tight,-7.480130054827584e-19,-6.7091145996e-19,-4.0270228710821756e-19,-6.7091145996e-19,-6.097219315329031e-20,1.184527772193423e-18,-5.698942240185599e-20,1.148914446069197e-18,1.56425,,0.86805,0.86805,1.49965,,0.84935,0.84935,1.4461500000000005,,0.8339500000000001,0.8340500000000001,1.4228500000000002,,0.83525,0.83525,1.3844500000000002,,0.82165,0.82165,1.6803500000000002,,0.86805,0.86805,1.58495,,0.84935,0.84935,1.50215,,0.8339500000000001,0.8340500000000001,1.43135,,0.83525,0.83525,1.39105,,0.82165,0.82165
-73,74.0,W,pbesol,NAO/really_tight,-6.554456490394177e-19,-6.554456490394177e-19,-4.032261988632192e-19,-4.032261988632192e-19,-7.653778763212184e-20,1.335738317759756e-18,-2.028387645465216e-19,1.3279672965033215e-18,1.4935500000000002,,0.8089500000000001,0.8089500000000001,1.43345,,0.7977500000000001,0.7976500000000001,1.4100500000000002,,0.80035,0.80025,1.3660500000000002,,0.7895500000000001,0.7895500000000001,1.3314500000000002,,0.78035,0.78035,1.63505,,0.8089500000000001,0.8089500000000001,1.5374500000000002,,0.7977500000000001,0.7976500000000001,1.43325,,0.80035,0.80025,1.3841500000000002,,0.7895500000000001,0.7895500000000001,1.34465,,0.78035,0.78035
-74,75.0,Re,pbesol,NAO/really_tight,-7.753381277505023e-19,-7.753381277505023e-19,-5.569021738004928e-19,-5.569021738004928e-19,7.869253894254462e-20,1.2353106347301581e-18,8.70670841041344e-20,1.235412757472947e-18,1.44525,,0.76305,0.76315,1.38085,,0.75595,0.75585,1.3320500000000002,,0.7494500000000001,0.7494500000000001,1.30685,,0.74755,0.7474500000000001,1.28455,,0.74505,0.74505,1.54865,,0.76305,0.76315,1.4744500000000005,,0.75595,0.75585,1.4105500000000002,,0.7494500000000001,0.7494500000000001,1.3655500000000005,,0.74755,0.7474500000000001,1.30275,,0.74505,0.74505
-75,76.0,Os,pbesol,NAO/really_tight,-8.6321270887152e-19,-7.754887323528576e-19,-8.76022110954816e-20,-7.754887323528576e-19,-1.1351950076313734e-19,1.3528775380433958e-18,-1.0566194596513919e-19,1.32179571216e-18,1.3976500000000005,,0.72835,0.7282500000000001,1.33715,,0.72175,0.72175,1.29055,,0.71595,0.71595,1.27025,,0.71535,0.71535,1.24595,,0.71225,0.7121500000000001,1.46605,,0.72835,0.7282500000000001,1.3996500000000005,,0.72175,0.72175,1.3434500000000005,,0.71595,0.71595,1.31055,,0.71525,0.71535,1.2767500000000005,,0.71225,0.7121500000000001
-76,77.0,Ir,pbesol,NAO/really_tight,-1.0237588171587842e-18,-8.353861053214656e-19,-1.3392594373267199e-20,-8.353861053214656e-19,-2.72458257404538e-19,1.4709910720069683e-18,-2.810522206441152e-19,1.4539320246072387e-18,1.36085,,0.69845,0.69835,1.30035,,0.69225,0.69225,1.27245,,0.69155,0.69145,1.2431500000000002,,0.6889500000000001,0.6889500000000001,1.2104500000000002,,0.68345,0.68345,1.4024500000000002,,0.69845,0.69835,1.3396500000000002,,0.69225,0.69225,1.3020500000000002,,0.69155,0.69145,1.26635,,0.6889500000000001,0.6889500000000001,1.2309500000000002,,0.68345,0.68345
-77,78.0,Pt,pbesol,NAO/really_tight,-9.158986848699074e-19,-8.812948742138688e-19,-8.097512793886656e-19,-8.812948742138688e-19,-3.0901207723443223e-19,1.5393359212267783e-18,-3.098513454029952e-19,1.4441955972826368e-18,1.32505,,0.67105,0.67105,1.28845,,0.67055,1.28845,1.2631500000000002,,0.66845,0.66545,1.23755,,0.66845,0.6687500000000001,1.20155,,0.66445,0.66445,1.34455,,0.67105,0.67105,1.3015500000000002,,0.67055,1.28845,1.2514500000000002,,0.66845,0.66545,1.24205,,0.66845,0.6687500000000001,1.20765,,0.66445,0.66445
-78,79.0,Au,pbesol,NAO/really_tight,-9.79644486081677e-19,-9.79644486081677e-19,-8.601092927570304e-19,-8.601092927570304e-19,-3.4460391818483047e-19,1.5433887551410091e-18,-3.4233868074295677e-19,1.5401179115699327e-18,1.29855,,0.64605,1.29855,1.2572500000000002,,0.64525,1.2572500000000002,1.22225,,0.64425,1.22225,1.1943500000000002,,0.64265,1.1943500000000002,1.17135,,0.64095,0.64095,1.29855,,0.64605,1.29855,1.2568500000000002,,0.64525,1.2572500000000002,1.22205,,0.64425,1.22225,1.1941500000000005,,0.64265,1.1943500000000002,1.17135,,0.64095,0.64095
-79,80.0,Hg,pbesol,NAO/really_tight,-1.0982488147896386e-18,-1.0982488147896386e-18,-1.13882714206464e-19,-1.13882714206464e-19,2.4274768641185342e-19,1.6962120837247066e-18,2.4707806540005124e-19,1.6936160449022973e-18,1.2086500000000002,1.9441500000000005,0.61675,1.9441500000000005,1.1864500000000002,1.81845,0.61645,1.81845,1.1639500000000005,,0.61595,1.1639500000000005,1.13935,,0.6152500000000001,1.13935,1.11945,,0.6143500000000001,1.11945,1.1921500000000005,1.9441500000000005,0.61675,1.9441500000000005,1.1784500000000002,1.81845,0.61645,1.81845,1.1639500000000005,,0.61595,1.1639500000000005,1.1398500000000005,,0.6152500000000001,1.13935,1.1202500000000002,,0.6143500000000001,1.11945
-80,81.0,Tl,pbesol,NAO/really_tight,-1.4617634639297086e-18,-3.946625648250432e-19,-2.8191899819596797e-19,-3.946625648250432e-19,2.4391921416227032e-20,8.459233806278602e-19,2.71360654264896e-20,8.385744367968576e-19,1.11895,1.7311500000000002,0.59135,1.7311500000000002,1.1096500000000002,1.62505,0.59125,1.62505,1.0998500000000002,1.53465,0.59095,1.53465,1.0897500000000002,1.4645500000000002,0.59045,1.4645500000000002,1.0799500000000002,1.40915,0.58985,1.0799500000000002,1.10725,1.7311500000000002,0.59135,1.7311500000000002,1.10125,1.62505,0.59125,1.62505,1.09465,1.53465,0.59095,1.53465,1.08725,1.4645500000000002,0.59045,1.4645500000000002,1.0799500000000002,1.40915,0.58985,1.0799500000000002
-81,82.0,Pb,pbesol,NAO/really_tight,-1.8145851863025598e-18,-6.218784466570369e-19,-4.1469618129152637e-19,-6.218784466570369e-19,-1.5463285892556532e-19,1.120688884511415e-18,-1.540877343288192e-19,1.1159048011508542e-18,1.0540500000000002,1.5165500000000005,0.56845,1.5166500000000005,1.04835,1.4523500000000005,0.56835,1.4523500000000005,1.04215,1.3981500000000002,0.56815,1.3981500000000002,1.0355500000000002,1.3541500000000002,0.5678500000000001,1.3541500000000002,1.0288500000000005,1.3190500000000005,0.56755,1.3190500000000005,1.04435,1.5165500000000005,0.56845,1.5166500000000005,1.04065,1.4523500000000005,0.56835,1.4523500000000005,1.03625,1.3981500000000002,0.56815,1.3981500000000002,1.0314500000000002,1.3541500000000002,0.5678500000000001,1.3541500000000002,1.02625,1.3190500000000005,0.56755,1.3190500000000005
-82,83.0,Bi,pbesol,NAO/really_tight,-8.256336562306559e-19,-8.256336562306559e-19,-5.25746247232416e-19,-5.25746247232416e-19,-8.46597816753908e-20,1.3653055580144853e-18,-7.914752506752e-20,1.3628162401823427e-18,0.99795,1.3802500000000002,0.54725,1.3802500000000002,0.99515,1.33235,0.54735,1.3322500000000002,0.99185,1.2937500000000002,0.54735,1.2938500000000002,0.98745,1.26585,0.54725,1.26585,0.98305,1.24385,0.54705,1.24385,0.99455,1.3802500000000002,0.54725,1.3802500000000002,0.99095,1.33235,0.54735,1.3322500000000002,0.98705,1.2937500000000002,0.54735,1.2938500000000002,0.98365,1.26585,0.54725,1.26585,0.98005,1.24385,0.54705,1.24385
-83,84.0,Po,pbesol,NAO/really_tight,-9.745928231962946e-19,-7.879456555795776e-19,7.336591051370112e-19,-7.879456555795776e-19,-2.8476729972044957e-19,1.32282966080566e-18,-2.8153928233683837e-19,1.3157731302424127e-18,0.95255,1.2713500000000002,0.52835,1.2713500000000002,0.95035,1.2413500000000002,0.52845,1.2414500000000002,0.94745,1.21575,0.52835,1.21565,0.94405,1.19385,0.52835,1.19385,0.94005,1.17555,0.52835,1.17545,0.95095,1.2713500000000002,0.52835,1.2713500000000002,0.94785,1.2413500000000002,0.52845,1.2414500000000002,0.94425,1.21575,0.52835,1.21565,0.93995,1.19385,0.52835,1.19385,0.93535,1.17555,0.52835,1.17545
-84,85.0,At,pbesol,NAO/really_tight,-1.1095105142572415e-18,-1.0198927649727935e-18,7.604619178263745e-19,-1.0198927649727935e-18,-4.695329672362706e-19,1.600580003747642e-18,-4.687952770694593e-19,1.5962021041810368e-18,0.91145,1.1926500000000002,0.51105,1.1927500000000002,0.90975,1.16905,0.51105,1.16915,0.90745,1.14925,0.51105,1.14915,0.90475,1.1325500000000002,0.51105,1.1324500000000002,0.90165,1.11865,0.51095,1.11865,0.91145,1.1926500000000002,0.51105,1.1927500000000002,0.90915,1.16905,0.51105,1.16915,0.90645,1.14925,0.51105,1.14915,0.90315,1.1325500000000002,0.51105,1.1324500000000002,0.8995500000000001,1.11865,0.51095,1.11865
-85,86.0,Rn,pbesol,NAO/really_tight,-1.2371334951636863e-18,-1.2371334951636863e-18,2.7149363492442244e-19,2.7149363492442244e-19,2.669102241793466e-19,1.859328163410049e-18,2.6375992837582076e-19,1.857015629751206e-18,2.67795,,,2.67795,2.61055,,,2.61055,0.87185,1.09275,0.4950500000000001,1.09265,0.8703500000000001,1.0800500000000002,0.4950500000000001,1.0801500000000002,0.86875,1.0695500000000002,0.4950500000000001,1.0696500000000002,2.65235,,,2.67795,2.59615,,,2.61055,0.87185,1.09275,0.4950500000000001,1.09265,0.8702500000000001,1.0800500000000002,0.4950500000000001,1.0801500000000002,0.86845,1.0695500000000002,0.4950500000000001,1.0696500000000002
-86,87.0,Fr,pbesol,NAO/really_tight,-3.7163127590104317e-19,-3.7163127590104317e-19,-2.6152168763656323e-19,-2.6152168763656323e-19,-3.504886328141273e-20,6.564579683093882e-19,-3.5174185533043203e-20,6.562691678225089e-19,2.85865,,,2.85865,2.58985,,,2.58985,2.40105,,,2.40105,2.32755,,,2.32755,0.8361500000000001,1.0249500000000002,0.48035,1.0248500000000005,2.85865,,,2.85865,2.58655,,,2.58985,2.35295,,,2.40105,2.29875,,,2.32755,0.8361500000000001,1.0249500000000002,0.48035,1.0248500000000005
-87,88.0,Ra,pbesol,NAO/really_tight,-5.24977202454432e-19,-5.24977202454432e-19,-1.8594381208018557e-19,-1.8594381208018557e-19,1.576666604851651e-19,8.45543520612874e-19,1.901046647644032e-19,8.442701746838017e-19,2.35485,,,2.65295,2.25985,,,2.65345,2.15585,,,2.15585,2.08985,,,2.08985,2.04215,,,2.04215,2.32245,,,2.65295,2.26905,,,2.65345,2.15585,,,2.15585,2.09345,,,2.08985,2.02785,,,2.04215
-88,89.0,Ac,pbesol,NAO/really_tight,-6.2464220132791685e-19,-3.515704224320064e-19,-6.432578914849919e-20,-3.515704224320064e-19,7.088638196031434e-20,8.279698860893001e-19,7.780329888266879e-20,8.152098951357312e-19,2.16775,,1.5598500000000002,1.5598500000000002,2.06915,,1.4702500000000005,1.4702500000000005,1.98695,,1.40365,1.40365,1.92145,,1.3536500000000002,1.3536500000000002,1.8712500000000003,,1.3160500000000002,1.8712500000000003,2.16775,,1.5598500000000002,1.5598500000000002,2.06945,,1.4702500000000005,1.4702500000000005,1.98695,,1.40365,1.40365,1.92145,,1.3536500000000002,1.3536500000000002,1.8712500000000003,,1.3160500000000002,1.8712500000000003
-89,90.0,Th,pbesol,NAO/really_tight,-6.542440165738175e-19,-4.1208943992948475e-19,6.966904817886722e-20,-4.1208943992948475e-19,5.4148667138753914e-20,8.949366390926247e-19,5.913153254386561e-20,8.941843851282048e-19,2.00515,,1.3800500000000002,1.3801500000000002,1.94665,,1.3437500000000002,1.3437500000000002,1.8915500000000005,,1.31245,1.31245,1.84215,,1.2855500000000002,1.2855500000000002,1.7977500000000002,,1.2613500000000002,0.61715,2.00515,,1.3800500000000002,1.3801500000000002,1.94665,,1.3437500000000002,1.3437500000000002,1.8915500000000005,,1.31245,1.31245,1.84215,,1.2855500000000002,1.2855500000000002,1.7977500000000002,,1.2613500000000002,0.61715
-90,91.0,Pa,pbesol,NAO/really_tight,-5.709196170558721e-19,-3.876514399324224e-19,-2.546964152319552e-19,-3.876514399324224e-19,7.572205538554394e-20,9.10914842118248e-19,6.79338908985408e-20,8.583885550662912e-19,1.96105,,1.37485,1.37485,1.91525,,1.3361500000000002,1.3361500000000002,1.87035,,1.3012500000000002,0.58935,1.8272500000000005,,1.27015,0.59195,1.76995,,1.2314500000000002,0.58945,2.02095,,0.58425,1.37485,1.9681500000000005,,1.3361500000000002,1.3361500000000002,1.9139500000000005,,0.58945,0.58935,1.86075,,0.59195,0.59195,1.7939500000000002,,1.2314500000000002,0.58945
-91,92.0,U,pbesol,NAO/really_tight,-5.444612723399809e-19,-3.082091143666752e-19,-1.6764214854078719e-19,-3.082091143666752e-19,8.007161250089362e-20,9.01669866458638e-19,1.5593985050246403e-19,9.610271937479806e-19,1.93645,,1.0536500000000002,0.54995,1.90445,,1.3494500000000005,0.56645,1.86705,,1.30885,0.56865,1.80535,,1.24975,0.56635,1.7775500000000002,,1.23825,0.56925,1.9764500000000005,,0.57375,0.54995,1.95315,,0.56645,0.56645,1.9139500000000005,,0.56865,0.56865,1.84685,,0.56635,0.56635,1.8128500000000003,,0.56925,0.56925
-92,93.0,Np,pbesol,NAO/really_tight,-5.146015066581311e-19,-2.135124651942912e-19,-8.048053601602561e-20,-2.135124651942912e-19,2.4971281282003747e-19,8.919696483340333e-19,2.4286914741720963e-19,9.952737190175807e-19,1.9256500000000003,,1.4206500000000002,0.54505,1.89455,,1.37115,0.54725,1.86065,,1.32425,0.54945,1.7879500000000002,,1.2405500000000005,0.54515,1.7712500000000002,,1.24195,0.54965,1.9764500000000005,,0.54505,0.54505,1.94695,,0.54725,0.54725,1.9139500000000005,,0.54945,0.54945,1.83745,,0.54515,0.54515,1.8047500000000003,,0.54965,0.54965
-93,94.0,Pu,pbesol,NAO/really_tight,-5.404654438477057e-19,-4.91900266118016e-19,-2.293611963272448e-19,-4.91900266118016e-19,2.1343359004388763e-19,9.112699645785845e-19,2.6368783042788483e-19,8.764707204086399e-19,2.00445,,,0.52325,1.92875,,,0.52395,1.82025,,,0.52585,1.7808500000000005,,,0.52595,1.7307500000000002,,,0.52695,2.15605,,,0.52325,2.04965,,,0.52395,1.89445,,,0.52585,1.83855,,,0.52595,1.7543500000000003,,,0.52695
-94,95.0,Am,pbesol,NAO/really_tight,-5.488720645770432e-19,-5.488720645770432e-19,-2.1740094785297284e-19,-2.1740094785297284e-19,2.664306286315746e-19,9.323357832601614e-19,2.7471881646209283e-19,9.338238369034175e-19,1.90225,,,0.50535,1.84615,,,0.50505,1.78415,,,0.50465,1.7354500000000002,,,0.50465,1.6820500000000005,,,0.50455,1.97485,,,0.50535,1.92315,,,0.50505,1.8615500000000005,,,0.50465,1.8049500000000005,,,0.50465,1.7263500000000005,,,0.50455
-95,96.0,Cm,pbesol,NAO/really_tight,-5.5988062013856005e-19,-1.958949310719744e-19,-6.270118205500799e-20,-1.958949310719744e-19,2.4468947642840596e-19,9.13505545669691e-19,2.537703571451328e-19,1.024393279100621e-18,1.7998500000000002,,1.3216500000000002,0.48635,1.77435,,1.2790500000000002,0.48775,1.75025,,1.24415,0.48945,1.6803500000000002,,1.1525500000000002,0.48715,1.66115,,1.1445500000000002,0.48855,1.8553500000000005,,1.3216500000000002,0.48635,1.8290500000000005,,1.2790500000000002,0.48775,1.80185,,1.24415,0.48945,1.7367500000000002,,1.1525500000000002,0.48715,1.7087500000000002,,1.1445500000000002,0.48855
-96,97.0,Bk,pbesol,NAO/really_tight,-5.798132994779329e-19,-3.135011037451776e-19,-1.458589552043904e-19,-3.135011037451776e-19,2.410216775702956e-19,9.715262411663507e-19,3.375898292389057e-19,1.0344581526324863e-18,1.89795,,,0.47345,1.83605,,,0.47445,1.7414500000000002,,,0.47355,1.6622500000000002,,,0.47205,1.63085,,,0.47345,1.96785,,,0.47345,1.90525,,,0.47445,1.7970500000000005,,,0.47355,1.7040500000000005,,,0.47205,1.6557500000000005,,,0.47345
-97,98.0,Cf,pbesol,NAO/really_tight,-5.929607608282175e-19,-4.434264124557121e-19,-1.12000156677024e-19,-4.434264124557121e-19,2.299863336186725e-19,9.905161516508848e-19,4.090340891136192e-19,9.92995423862803e-19,1.98515,,,0.46105,1.86485,,,0.46275,1.7245500000000002,,,0.46005,1.66755,,,0.45995,1.62305,,,0.46005,1.92125,,,0.46105,1.92015,,,0.46275,1.7608500000000002,,,0.46005,1.6941500000000005,,,0.45995,1.6366500000000002,,,0.46005
-98,99.0,Es,pbesol,NAO/really_tight,-6.038155074341377e-19,-5.499759642687743e-19,-5.006209134650304e-19,-5.499759642687743e-19,2.8656228224291304e-19,1.002406609262222e-18,4.388377786137408e-19,9.577363229688575e-19,1.9479500000000003,,,0.44885,1.87235,,,0.45035,1.7039500000000003,,,0.44745,1.66115,,,0.44855,1.60695,,,0.44865,1.98805,,,0.44885,1.90925,,,0.45035,1.7308500000000002,,,0.44745,1.6806500000000002,,,0.44855,1.61665,,,0.44865
-99,100.0,Fm,pbesol,NAO/really_tight,-6.133148126188607e-19,-5.868276287237952e-19,-2.07850373016384e-20,-5.868276287237952e-19,2.569099824615439e-19,9.887413244993062e-19,2.8388647108631037e-19,9.418106873581055e-19,2.00695,,,0.43985,1.85235,,,0.43825,1.69945,,,0.43665,1.6540500000000002,,,0.43755,1.6002500000000002,,,0.43775,1.98905,,,0.43985,1.87175,,,0.43825,1.7167500000000002,,,0.43665,1.66545,,,0.43755,1.60305,,,0.43775
-100,101.0,Md,pbesol,NAO/really_tight,-5.9424410430147845e-19,-5.6349993712494725e-19,3.8311247356569596e-20,-5.6349993712494725e-19,1.8615433807826392e-19,9.808901784136197e-19,1.7421267486268803e-19,9.067662781313472e-19,2.05715,,,0.42845,1.83035,,,0.42715,1.69545,,,1.69545,1.6521500000000002,,,0.42745,1.61515,,,0.42735,2.05715,,,0.42845,1.83635,,,0.42715,1.70145,,,1.69545,1.6465500000000002,,,0.42745,1.61675,,,0.42735
-101,102.0,No,pbesol,NAO/really_tight,-6.407873351357184e-19,-6.407873351357184e-19,8.602086277075201e-21,8.602086277075201e-21,3.3955025254001745e-19,1.0600891332911896e-18,3.319213283545152e-19,1.0590675855279743e-18,1.77615,,,2.18425,1.6941500000000005,,,2.19665,1.64525,,,1.64525,1.5892500000000005,,,1.5892500000000005,1.5472500000000002,,,1.5472500000000002,1.76235,,,2.18425,1.7226500000000002,,,2.19665,1.64525,,,1.64525,1.5913500000000005,,,1.5892500000000005,1.54405,,,1.5472500000000002
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pw-lda_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pw-lda_really_tight.csv
deleted file mode 100644
index 685a846b..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_pw-lda_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_up_s_neg_1.0,r_up_p_neg_1.0,r_up_d_neg_1.0,r_up_val_neg_1.0,r_up_s_neg_0.5,r_up_p_neg_0.5,r_up_d_neg_0.5,r_up_val_neg_0.5,r_up_s_0.0,r_up_p_0.0,r_up_d_0.0,r_up_val_0.0,r_up_s_0.5,r_up_p_0.5,r_up_d_0.5,r_up_val_0.5,r_up_s_1.0,r_up_p_1.0,r_up_d_1.0,r_up_val_1.0,r_dn_s_neg_1.0,r_dn_p_neg_1.0,r_dn_d_neg_1.0,r_dn_val_neg_1.0,r_dn_s_neg_0.5,r_dn_p_neg_0.5,r_dn_d_neg_0.5,r_dn_val_neg_0.5,r_dn_s_0.0,r_dn_p_0.0,r_dn_d_0.0,r_dn_val_0.0,r_dn_s_0.5,r_dn_p_0.5,r_dn_d_0.5,r_dn_val_0.5,r_dn_s_1.0,r_dn_p_1.0,r_dn_d_1.0,r_dn_val_1.0
-0,1.0,H,pw-lda,NAO/really_tight,-1.172617046997312e-18,-1.172617046997312e-18,-4.1460966375400325e-19,-4.1460966375400325e-19,-1.2436148142139527e-19,2.0870390581238323e-18,-1.2228613058256e-19,2.138361048716928e-18,0.6446500000000001,,,0.6446500000000001,0.58995,,,0.58995,0.53785,,,0.53785,0.5003500000000001,,,0.5003500000000001,0.52885,,,0.52885,0.6446500000000001,,,0.6446500000000001,0.6465500000000001,,,0.58995,0.73045,,,0.53785,0.57985,,,0.5003500000000001,0.52885,,,0.52885
-1,2.0,He,pw-lda,NAO/really_tight,-2.4862785084535102e-18,-2.4862785084535102e-18,3.1147755467310724e-19,3.1147755467310724e-19,3.200358793559095e-19,3.897278070826772e-18,3.028402205103744e-19,3.941985744756596e-18,2.83715,,,2.83715,2.74815,,,2.74815,0.30135,,,0.30135,0.27965,,,0.27965,0.26325,,,0.26325,2.84395,,,2.83715,2.75565,,,2.74815,0.30135,,,0.30135,0.28885,,,0.27965,0.29705000000000004,,,0.26325
-2,3.0,Li,pw-lda,NAO/really_tight,-4.9945773323832965e-19,-4.9945773323832965e-19,-3.087746827138176e-19,-3.087746827138176e-19,-3.1171673432827543e-20,8.746660086517781e-19,-3.46598868377664e-20,8.945817249301633e-19,2.07895,,,2.07895,1.8030500000000005,,,1.8030500000000005,1.61725,,,1.61725,1.5353500000000002,,,1.5353500000000002,0.19335,,,0.19335,2.07895,,,2.07895,1.8795500000000005,,,1.8030500000000005,1.7426500000000005,,,1.61725,1.5790500000000005,,,1.5353500000000002,0.19335,,,0.19335
-3,4.0,Be,pw-lda,NAO/really_tight,-8.917602919009345e-19,-8.917602919009345e-19,-3.239825431984512e-19,-3.239825431984512e-19,1.2268262456341743e-19,1.4456914088422493e-18,1.3353981916705919e-19,1.4512067221752573e-18,1.1666500000000002,1.7244500000000005,,1.7244500000000005,1.12335,1.36275,,1.36275,1.08075,,,1.08075,1.0330500000000002,,,1.0330500000000002,1.0007500000000005,,,1.0007500000000005,1.1803500000000002,1.7244500000000005,,1.7244500000000005,1.13155,1.36275,,1.36275,1.08075,,,1.08075,1.0457500000000002,,,1.0330500000000002,1.0248500000000005,,,1.0007500000000005
-4,5.0,B,pw-lda,NAO/really_tight,-1.3873904251921727e-18,-6.518920212944832e-19,-4.893624183506689e-19,-6.518920212944832e-19,-6.597977215032496e-20,1.3822114978129063e-18,-5.0756955346944e-20,1.3626528181670208e-18,0.8158500000000001,0.8914500000000001,,0.8914500000000001,0.81065,0.85645,,0.85645,0.80095,0.8178500000000001,,0.8178500000000001,0.78735,0.7734500000000001,,0.7734500000000001,0.77185,0.72705,,0.77185,0.82625,0.8914500000000001,,0.8914500000000001,0.82015,0.85645,,0.85645,0.80855,0.8178500000000001,,0.8178500000000001,0.7916500000000001,0.7734500000000001,,0.7734500000000001,0.77185,0.72705,,0.77185
-5,6.0,C,pw-lda,NAO/really_tight,-1.8997713150538755e-18,-9.892014696247486e-19,-6.07417200477696e-19,-9.892014696247486e-19,-2.521621963946378e-19,1.887709870540762e-18,-2.36729606606304e-19,1.8680209809594813e-18,0.64905,0.64995,,0.64995,0.64595,0.63995,,0.64005,0.64065,0.62285,,0.62285,0.63325,0.59965,,0.59965,0.62455,0.5729500000000001,,0.5729500000000001,0.66145,,,0.64995,0.6575500000000001,0.63995,,0.64005,0.6506500000000001,0.62285,,0.62285,0.64105,0.59965,,0.59965,0.62995,0.5729500000000001,,0.5729500000000001
-6,7.0,N,pw-lda,NAO/really_tight,-1.3440130953606335e-18,-1.3440130953606335e-18,-7.007151494601217e-19,-7.007151494601217e-19,9.329738822350322e-22,2.403882523664043e-18,2.01890275987008e-20,2.38658146604761e-18,0.54315,0.51865,,0.5185500000000001,0.53985,0.51405,,0.51415,0.5347500000000001,0.50415,,0.50415,0.52775,0.48865,,0.48865,0.51995,0.47135,,0.47135,0.55225,0.51865,,0.5185500000000001,0.55135,0.51405,,0.51415,0.54845,0.50415,,0.50415,0.53885,0.48865,,0.48865,0.52845,0.47135,,0.47135
-7,8.0,O,pw-lda,NAO/really_tight,-1.659109967020128e-18,-1.1875429243966848e-18,4.826717287822079e-19,-1.1875429243966848e-18,-3.1982770284227445e-19,2.237012234444825e-18,-2.9632416819358076e-19,2.2170215120917244e-18,0.46625,0.43825,,0.43825,0.46395,0.43345,,0.43345,0.46035,0.42485,,0.42485,0.45575,0.41355,,0.41355,0.45055,0.40135,,0.40135,0.46925,0.43825,,0.43825,0.46835,0.43345,,0.43345,0.46615,0.42485,,0.42485,0.46275,0.41355,,0.41355,0.45875,0.40135,,0.40135
-8,9.0,F,pw-lda,NAO/really_tight,-1.92491587494071e-18,-1.6721340607706112e-18,3.0169626640312324e-19,-1.6721340607706112e-18,-6.526985461107422e-19,2.894635165729014e-18,-6.231009074187071e-19,2.8748063389975104e-18,0.40935,0.38405,,0.38405,0.40755,0.37765,,0.37765,0.40505,0.36975,,0.36975,0.40205,0.36175,,0.36175,0.39885,0.35435,,0.35435,0.40935,0.38405,,0.38405,0.40845,0.37765,,0.37765,0.40675,0.36975,,0.36975,0.40445,0.36175,,0.36175,0.40175,0.35435,,0.35435
-9,10.0,Ne,pw-lda,NAO/really_tight,-2.168334568938854e-18,-2.168334568938854e-18,4.388730264993984e-19,4.388730264993984e-19,2.74876459586648e-19,3.554817921837205e-18,2.6038093788255357e-19,3.534630736741575e-18,2.43575,,,2.43575,2.35665,,,2.35665,0.36165,0.32765,,0.32765,0.35925,0.32295,,0.32305,0.35675,0.31915,,0.31915,2.43195,,,2.43575,2.35225,,,2.35665,0.36165,0.32765,,0.32765,0.35985,0.32295,,0.32305,0.35785,0.31915,,0.31915
-10,11.0,Na,pw-lda,NAO/really_tight,-4.861820977583809e-19,-4.861820977583809e-19,-3.3447519788807035e-19,-3.3447519788807035e-19,-4.279868355748586e-20,8.588719378413343e-19,-4.4316205331328005e-20,8.712043658560706e-19,2.07295,,,2.07295,1.8474500000000005,,,1.8474500000000005,1.6947500000000002,,,1.6947500000000002,1.61055,,,1.61055,0.32225000000000004,0.28545,,0.28545,2.07295,,,2.07295,1.89295,,,1.8474500000000005,1.7547500000000005,,,1.6947500000000002,1.63125,,,1.61055,0.32225000000000004,0.28545,,0.28545
-11,12.0,Mg,pw-lda,NAO/really_tight,-7.641116761685568e-19,-7.641116761685568e-19,-1.797930560329344e-19,-1.797930560329344e-19,1.1480800565159472e-19,1.2413687905812202e-18,1.1996778101226239e-19,1.243055139954163e-18,1.41945,2.31285,,2.31285,1.37525,2.08635,,2.08635,1.33075,,,1.33075,1.27825,,,1.27825,1.2429500000000002,,,1.2429500000000002,1.4079500000000005,2.31285,,2.31285,1.37135,2.08635,,2.08635,1.33075,,,1.33075,1.28865,,,1.27825,1.25825,,,1.2429500000000002
-12,13.0,Al,pw-lda,NAO/really_tight,-1.1730223976823742e-18,-4.634888681013696e-19,-3.6458490312276473e-19,-4.634888681013696e-19,-6.408707764811017e-21,9.57382286155978e-19,-3.2299880675328002e-21,9.493120782966912e-19,1.13675,1.6038500000000002,,1.6038500000000002,1.11485,1.4912500000000002,,1.4912500000000002,1.09265,1.38925,,1.38925,1.0701500000000002,1.3057500000000002,,1.3057500000000002,1.0478500000000002,1.2410500000000002,,1.0478500000000002,1.1325500000000002,1.6038500000000002,,1.6038500000000002,1.11345,1.4912500000000002,,1.4912500000000002,1.09255,1.38925,,1.38925,1.07035,1.3057500000000002,,1.3057500000000002,1.0478500000000002,1.2410500000000002,,1.0478500000000002
-13,14.0,Si,pw-lda,NAO/really_tight,-1.58008580955241e-18,-7.332793892778815e-19,-5.2006653111167995e-19,-7.332793892778815e-19,-1.9578409633799433e-19,1.3219239231400183e-18,-1.9341315948635519e-19,1.3142254276267199e-18,0.96005,1.2490500000000002,,1.2491500000000002,0.94945,1.18145,,1.18155,0.93785,1.1266500000000002,,1.1266500000000002,0.92545,1.0838500000000002,,1.0838500000000002,0.91285,1.0512500000000002,,1.0512500000000002,0.96195,1.2490500000000002,,1.2491500000000002,0.95265,1.18145,,1.18155,0.94115,1.1266500000000002,,1.1266500000000002,0.92825,1.0838500000000002,,1.0838500000000002,0.91455,1.0512500000000002,,1.0512500000000002
-14,15.0,P,pw-lda,NAO/really_tight,-1.0072259566087486e-18,-1.0072259566087486e-18,-6.612615501729217e-19,-6.612615501729217e-19,-1.0478635451920638e-19,1.684506232539192e-18,-9.92580460118016e-20,1.6796002038235392e-18,0.8411500000000001,1.03265,,1.03265,0.83445,0.99155,,0.99155,0.82715,0.95815,,0.95805,0.8190500000000001,0.93135,,0.93135,0.8108500000000001,0.90975,,0.90975,0.84445,1.03265,,1.03265,0.83885,0.99155,,0.99155,0.83235,0.95815,,0.95805,0.82355,0.93135,,0.93135,0.81425,0.90975,,0.90975
-15,16.0,S,pw-lda,NAO/really_tight,-1.234731832409107e-18,-9.944229632319359e-19,6.592652381034049e-19,-9.944229632319359e-19,-3.38526569037429e-19,1.695705868009876e-18,-3.340041579615553e-19,1.6867843637912062e-18,0.75265,0.8924500000000001,,0.8924500000000001,0.74795,0.86395,,0.86395,0.74265,0.8400500000000001,,0.8401500000000001,0.73685,0.82025,,0.82015,0.73085,0.8037500000000001,,0.8037500000000001,0.75425,0.8924500000000001,,0.8924500000000001,0.7503500000000001,0.86395,,0.86395,0.74585,0.8400500000000001,,0.8401500000000001,0.74085,0.82025,,0.82015,0.7352500000000001,0.8037500000000001,,0.8037500000000001
-16,17.0,Cl,pw-lda,NAO/really_tight,-1.4512644005336061e-18,-1.3257691101795842e-18,7.387780594404671e-19,-1.3257691101795842e-18,-5.780868596402381e-19,2.1243625528029238e-18,-5.753977007110079e-19,2.116797353577581e-18,0.68335,0.78925,,0.78925,0.6797500000000001,0.76885,,0.76885,0.67565,0.7514500000000001,,0.7514500000000001,0.67125,0.73675,,0.73685,0.66655,0.72445,,0.72445,0.68335,0.78925,,0.78925,0.68045,0.76885,,0.76885,0.67695,0.7514500000000001,,0.7514500000000001,0.67315,0.73675,,0.73685,0.66895,0.72445,,0.72445
-17,18.0,Ar,pw-lda,NAO/really_tight,-1.6635528027896062e-18,-1.6635528027896062e-18,6.958541455926143e-19,6.958541455926143e-19,2.9348703864023543e-19,2.563068618078619e-18,2.8288511069831044e-19,2.55294828199824e-18,2.44785,,,2.44785,2.40645,,,2.40645,0.62075,0.68125,,0.68125,0.61845,0.67455,,0.67455,0.61605,0.66935,,0.66935,2.43785,,,2.44785,2.39795,,,2.40645,0.62075,0.68125,,0.68125,0.61875,0.67455,,0.67455,0.61655,0.66935,,0.66935
-18,19.0,K,pw-lda,NAO/really_tight,-4.1510633850645114e-19,-4.1510633850645114e-19,-3.1126606735916163e-19,-3.1126606735916163e-19,-3.946664100501554e-20,7.277923701443413e-19,-4.0184191826284795e-20,7.381035430831104e-19,2.47265,,,2.47265,2.23755,,,2.23755,2.11315,,,2.11315,2.05525,,,2.05525,0.56925,0.60985,,0.60985,2.47265,,,2.47265,2.27165,,,2.23755,2.15155,,,2.11315,2.06905,,,2.05525,0.56925,0.60985,,0.60985
-19,20.0,Ca,pw-lda,NAO/really_tight,-6.1160368798784635e-19,-6.1160368798784635e-19,-3.312724468230912e-19,-3.312724468230912e-19,1.7277392025733898e-19,9.979858066968377e-19,2.1874837839106556e-19,9.986959682796094e-19,1.96285,,0.6857500000000001,2.00695,1.89415,,0.70145,0.70145,1.76205,,,1.76205,1.69135,,,1.69135,1.6382500000000002,,,1.6382500000000002,1.9986500000000005,,2.00695,2.00695,1.9156500000000003,,0.70145,0.70145,1.76205,,,1.76205,1.7004500000000002,,,1.69135,1.6498500000000005,,,1.6382500000000002
-20,21.0,Sc,pw-lda,NAO/really_tight,-6.371023289078784e-19,-5.61226448500032e-19,-4.598278945228415e-19,-5.61226448500032e-19,1.0501493577649275e-19,1.1416212579822456e-18,1.2420393599765758e-19,9.494370480731136e-19,1.81995,,0.62975,0.62975,1.7203500000000005,,0.6002500000000001,0.6002500000000001,1.6141500000000002,,0.5789500000000001,0.5789500000000001,1.58295,,0.5841500000000001,0.5841500000000001,1.5253500000000002,,0.57265,1.5253500000000002,1.88725,,0.62975,0.62975,1.7732500000000002,,0.6002500000000001,0.6002500000000001,1.64485,,0.5789500000000001,0.5789500000000001,1.6301500000000002,,0.5841500000000001,0.5841500000000001,1.5255500000000002,,0.57265,1.5253500000000002
-21,22.0,Ti,pw-lda,NAO/really_tight,-7.019888798736575e-19,-5.340086720658815e-19,-2.522418806488896e-19,-5.340086720658815e-19,-1.1838010407834949e-20,1.0889334058363349e-18,-2.2847038612607996e-20,1.1036000847031104e-18,1.7102500000000005,,0.5468500000000001,0.5468500000000001,1.60655,,0.52925,0.52925,1.54875,,0.5275500000000001,0.5275500000000001,1.4891500000000002,,0.52305,0.52305,1.44175,,0.51835,0.51835,1.81425,,0.5468500000000001,0.5468500000000001,1.6907500000000002,,0.52925,0.52925,1.63125,,0.5275500000000001,0.5275500000000001,1.55445,,0.52305,0.52305,1.49215,,0.51835,0.51835
-22,23.0,V,pw-lda,NAO/really_tight,-7.014713768251392e-19,-4.931884161211392e-19,-3.8671416660925434e-19,-4.931884161211392e-19,-1.029770984895188e-20,1.1744324573040552e-18,-1.041847391207616e-19,1.2530943786600962e-18,1.62315,,0.48865,0.48865,1.5267500000000005,,0.47955,0.47955,1.49425,,0.48505,0.48505,1.41105,,0.47505,0.47505,1.3782500000000002,,0.47575,0.47565,1.75595,,0.48865,0.48865,1.6426500000000002,,0.47955,0.47955,1.6104500000000002,,0.48505,0.48505,1.4945500000000005,,0.47505,0.47505,1.4486500000000002,,0.47565,0.47565
-23,24.0,Cr,pw-lda,NAO/really_tight,-6.069333431382145e-19,-6.069333431382145e-19,-3.8864799379055997e-19,-3.8864799379055997e-19,-4.339652389238457e-21,1.2360332596497023e-18,-7.834643675711998e-21,1.274787850105728e-18,1.54615,,0.44405,0.44405,1.48225,,0.44315,0.44305,1.42135,,0.44205,0.44205,1.3559500000000002,,0.43815,0.43825,1.31665,,0.43765,0.43765,1.7012500000000002,,0.44405,0.44405,1.6364500000000002,,0.44315,0.44305,1.55675,,0.44205,0.44205,1.4610500000000002,,0.43815,0.43825,1.4007500000000002,,0.43765,0.43765
-24,25.0,Mn,pw-lda,NAO/really_tight,-7.2991161402095995e-19,-7.2991161402095995e-19,-6.448280245733759e-19,-6.448280245733759e-19,1.7645006965304864e-19,1.2234778281971123e-18,1.9494964686570236e-19,1.1720274460008576e-18,1.43925,,0.40855,0.40855,1.3674500000000005,,0.40375,0.40375,1.2934500000000002,,0.39925,0.39925,1.2687500000000005,,0.40005,0.40005,1.22145,,0.39795,0.39805,1.5056500000000002,,0.40855,0.40855,1.4450500000000002,,0.40365,0.40375,1.3760500000000002,,0.39925,0.39925,1.3454500000000005,,0.40005,0.40005,1.28855,,0.39795,0.39805
-25,26.0,Fe,pw-lda,NAO/really_tight,-8.826006481598208e-19,-7.384640328227904e-19,-1.8764051712161281e-19,-7.384640328227904e-19,-3.073552183147726e-20,1.3092332567634918e-18,-2.1574910375692798e-20,1.212653838574483e-18,1.4310500000000002,,0.37735,0.37735,1.32865,,0.37595,0.37585,1.2606500000000005,,0.37505,0.37515,1.23215,,0.37815,0.37815,1.1824500000000002,,0.37645,0.37645,1.5091500000000002,,0.37735,0.37735,1.4082500000000002,,0.37595,0.37585,1.3301500000000002,,0.37505,0.37515,1.2915500000000002,,0.37815,0.37815,1.2265500000000005,,0.37645,0.37645
-26,27.0,Co,pw-lda,NAO/really_tight,-8.416890681476927e-19,-6.998756089108224e-19,-6.098685307075201e-20,-6.998756089108224e-19,-1.2113577738168014e-19,1.3435588766860209e-18,-1.7760768712216324e-19,1.4232711706149886e-18,1.39105,,0.35445,0.35445,1.2873500000000002,,0.35295,0.35285,1.24645,,0.35475,0.35475,1.18975,,0.35465,0.35465,1.16905,,0.35775,0.35775,1.4390500000000002,,0.35445,0.35445,1.33845,,0.35285,0.35285,1.2919500000000002,,0.35475,0.35475,1.22815,,0.35465,0.35465,1.19165,,0.35775,0.35775
-27,28.0,Ni,pw-lda,NAO/really_tight,-8.052299369647681e-19,-6.698171733279935e-19,3.8452238899199994e-22,-6.698171733279935e-19,-1.52881434722713e-19,1.3529983341641664e-18,-2.2009901328240003e-19,1.3733185079316866e-18,1.3599500000000002,,0.33375,0.33375,1.2673500000000002,,0.33345,1.2673500000000002,1.23355,,0.33575,0.33575,1.17735,,0.33625,0.33625,1.1338500000000002,,0.33715,0.33715,1.3821500000000002,,0.33375,0.33375,1.2938500000000002,,0.33345,1.2673500000000002,1.2545500000000005,,0.33575,0.33575,1.1927500000000002,,0.33625,0.33625,1.14345,,0.33715,0.33715
-28,29.0,Cu,pw-lda,NAO/really_tight,-8.24223740804352e-19,-8.24223740804352e-19,-6.969836801102784e-19,-6.969836801102784e-19,-1.980714191156414e-19,1.4140861676247887e-18,-2.2234686708138236e-19,1.4092889752452671e-18,1.3413500000000005,,0.31785,0.31785,1.24605,,0.31735,0.31745,1.1907500000000002,,0.31805,1.1907500000000002,1.15135,,0.31725000000000003,1.15135,1.1245500000000002,,0.31625000000000003,0.31625000000000003,1.3413500000000005,,0.31785,0.31785,1.2529500000000002,,1.24605,0.31745,1.20005,,0.31805,1.1907500000000002,1.1544500000000002,,0.31725000000000003,1.15135,1.1245500000000002,,0.31625000000000003,0.31625000000000003
-29,30.0,Zn,pw-lda,NAO/really_tight,-9.926910103048514e-19,-9.926910103048514e-19,-1.426033323109248e-19,-1.426033323109248e-19,2.21108479080542e-19,1.5974297672114221e-18,2.249664258563905e-19,1.5939302177327424e-18,1.1542500000000002,1.8209500000000003,0.29835,1.8209500000000003,1.12695,1.7067500000000002,0.29835,1.7067500000000002,1.0998500000000002,,0.29825,1.0998500000000002,1.06825,,0.29815,1.06825,1.04485,,0.29805,1.04485,1.1444500000000002,1.8209500000000003,0.29835,1.8209500000000003,1.1225500000000002,1.7067500000000002,0.29835,1.7067500000000002,1.0998500000000002,,0.29825,1.0998500000000002,1.07095,,0.29815,1.06825,1.04865,,0.29805,1.04485
-30,31.0,Ga,pw-lda,NAO/really_tight,-1.3951433578602242e-18,-4.558480877967744e-19,-3.58751378046432e-19,-4.558480877967744e-19,5.4181800148742974e-21,9.645081707955417e-19,9.7236099116352e-21,9.553699080999359e-19,1.0258500000000002,1.5641500000000002,0.28115,1.5641500000000002,1.0127500000000005,1.4366500000000002,0.28115,1.4366500000000002,0.99845,1.3313500000000005,0.28105,1.3313500000000005,0.98325,1.2532500000000002,0.28105,1.2532500000000002,0.96755,1.19735,0.28095000000000003,0.96755,1.01635,1.5641500000000002,0.28115,1.5641500000000002,1.0067500000000005,1.4366500000000002,0.28115,1.4366500000000002,0.99505,1.3313500000000005,0.28105,1.3313500000000005,0.98175,1.2532500000000002,0.28105,1.2532500000000002,0.96755,1.19735,0.28095000000000003,0.96755
-31,32.0,Ge,pw-lda,NAO/really_tight,-1.7742311637544708e-18,-7.092595573788479e-19,-5.126724860066879e-19,-7.092595573788479e-19,-1.8267027364820343e-19,1.2853872273831897e-18,-1.805380681616064e-19,1.277806350859315e-18,0.93065,1.2835500000000002,0.26555,1.2835500000000002,0.92405,1.2132500000000002,0.26555,1.2133500000000002,0.91665,1.15705,0.26555,1.15705,0.90885,1.1135500000000005,0.26555,1.1135500000000005,0.90105,1.08095,0.26545,1.08095,0.92755,1.2835500000000002,0.26555,1.2835500000000002,0.92205,1.2132500000000002,0.26555,1.2133500000000002,0.91565,1.15705,0.26555,1.15705,0.90845,1.1135500000000005,0.26555,1.1135500000000005,0.90075,1.08095,0.26545,1.08095
-32,33.0,As,pw-lda,NAO/really_tight,-9.528769212779714e-19,-9.528769212779714e-19,-6.490769969717375e-19,-6.490769969717375e-19,-1.258169978078225e-19,1.590330293491787e-18,-1.1925801676924801e-19,1.5855764688318913e-18,0.86055,1.1136500000000005,0.25145,1.1136500000000005,0.8561500000000001,1.07115,0.25145,1.07115,0.85075,1.03685,0.25155,1.0369500000000005,0.8441500000000001,1.01015,0.25145,1.01015,0.8371500000000001,0.98925,0.25145,0.98925,0.85995,1.1136500000000005,0.25145,1.1136500000000005,0.85555,1.07115,0.25145,1.07115,0.8501500000000001,1.03685,0.25155,1.0369500000000005,0.8439500000000001,1.01015,0.25145,1.01015,0.8370500000000001,0.98925,0.25145,0.98925
-33,34.0,Se,pw-lda,NAO/really_tight,-1.1467274749818048e-18,-9.444558809590464e-19,7.883686302074687e-19,-9.444558809590464e-19,-3.448914527877679e-19,1.5924630885802074e-18,-3.3996585716755197e-19,1.5833238085030462e-18,0.80205,0.99965,0.23885,0.99965,0.7986500000000001,0.97125,0.23885,0.97135,0.79455,0.94775,0.23885,0.94785,0.78985,0.92865,0.23885,0.92855,0.7847500000000001,0.91305,0.23885,0.91305,0.80215,0.99965,0.23885,0.99965,0.79895,0.97125,0.23885,0.97135,0.79505,0.94775,0.23885,0.94785,0.79045,0.92865,0.23885,0.92855,0.78535,0.91305,0.23885,0.91305
-34,35.0,Br,pw-lda,NAO/really_tight,-1.3280874597498815e-18,-1.2258173216909758e-18,8.830780967928193e-19,-1.2258173216909758e-18,-5.57782292676466e-19,1.942441770971179e-18,-5.552070709356864e-19,1.9354517883990914e-18,0.75295,0.91525,0.22735,0.91515,0.75015,0.8943500000000001,0.22735,0.8944500000000001,0.74695,0.87685,0.22735,0.87685,0.74315,0.8623500000000001,0.22735,0.8622500000000001,0.7391500000000001,0.8502500000000001,0.22735,0.8502500000000001,0.75295,0.91525,0.22735,0.91515,0.7503500000000001,0.8943500000000001,0.22735,0.8944500000000001,0.7472500000000001,0.87685,0.22735,0.87685,0.74375,0.8623500000000001,0.22735,0.8622500000000001,0.73975,0.8502500000000001,0.22735,0.8502500000000001
-35,36.0,Kr,pw-lda,NAO/really_tight,-1.5037805458101887e-18,-1.5037805458101887e-18,6.319224918928321e-19,6.319224918928321e-19,2.8000513413403867e-19,2.285022788937654e-18,2.7141512827000317e-19,2.2788511100650173e-18,2.51135,,,2.51135,2.46465,,,2.46465,0.70555,0.81805,0.21695,0.81805,0.70345,0.80935,0.21695,0.80945,0.7010500000000001,0.80225,0.21695,0.80225,2.49975,,,2.51135,2.45495,,,2.46465,0.70555,0.81805,0.21695,0.81805,0.70355,0.80935,0.21695,0.80945,0.70135,0.80225,0.21695,0.80225
-36,37.0,Rb,pw-lda,NAO/really_tight,-4.0035830271198716e-19,-4.0035830271198716e-19,-3.0839656903130884e-19,-3.0839656903130884e-19,-4.386643269997931e-20,7.040436441534572e-19,-4.3960522121510407e-20,7.122940798986431e-19,2.59365,,,2.59365,2.34875,,,2.34875,2.22575,,,2.22575,2.16825,,,2.16825,0.66455,0.75305,0.20745,0.75305,2.59365,,,2.59365,2.37865,,,2.34875,2.25695,,,2.22575,2.17895,,,2.16825,0.66455,0.75305,0.20745,0.75305
-37,38.0,Sr,pw-lda,NAO/really_tight,-5.805855486091585e-19,-5.805855486091585e-19,-1.9677292386017281e-19,-1.9677292386017281e-19,1.4746645586121587e-19,9.407962852550085e-19,1.6669205780465282e-19,9.40565796123744e-19,2.08925,,1.48185,2.24435,2.01055,,1.25215,2.24455,1.91425,,,1.91425,1.84185,,,1.84185,1.7879500000000002,,,1.7879500000000002,2.10895,,1.48185,2.24435,2.02305,,2.24455,2.24455,1.91425,,,1.91425,1.84985,,,1.84185,1.7977500000000002,,,1.7879500000000002
-38,39.0,Y,pw-lda,NAO/really_tight,-6.137201633039231e-19,-4.1876891426160005e-19,-3.43130155993632e-19,-4.1876891426160005e-19,1.1010385247076053e-19,1.032946704074649e-18,1.1899525980343682e-19,1.0180438531523904e-18,1.92455,,1.0719500000000002,1.0719500000000002,1.83585,,1.0013500000000002,1.0013500000000002,1.7506500000000005,,0.95405,0.95405,1.67505,,0.92115,0.92115,1.6216500000000005,,0.90205,1.6216500000000005,1.98715,,1.0719500000000002,1.0719500000000002,1.88185,,1.0013500000000002,1.0013500000000002,1.7773500000000002,,0.95405,0.95405,1.68535,,0.92115,0.92115,1.6216500000000005,,0.90205,1.6216500000000005
-39,40.0,Zr,pw-lda,NAO/really_tight,-7.523565063017472e-19,-6.549329525207615e-19,-4.742362688736961e-19,-6.549329525207615e-19,-5.229863538112467e-20,1.0716965584897032e-18,-4.4711942956665596e-20,1.0501867205188799e-18,1.79825,,0.90145,0.90125,1.71195,,0.87215,0.87215,1.63495,,0.84935,0.84935,1.61085,,0.8540500000000001,0.8540500000000001,1.5534500000000002,,0.83555,0.83555,1.89805,,0.90145,0.90125,1.7874500000000002,,0.87215,0.87215,1.68315,,0.84935,0.84935,1.6629500000000002,,0.8540500000000001,0.8540500000000001,1.58705,,0.83555,0.83555
-40,41.0,Nb,pw-lda,NAO/really_tight,-7.41255024496224e-19,-6.046726719262656e-19,-4.2770905980566397e-19,-6.046726719262656e-19,-6.56509334078464e-20,1.1947889283808283e-18,-6.9021768824064e-21,1.2607976438529023e-18,1.7001500000000005,,0.80655,0.80655,1.67105,,0.8157500000000001,0.8157500000000001,1.5900500000000002,,0.79535,0.79535,1.52615,,0.77835,0.77835,1.5033500000000002,,0.77685,0.77685,1.84295,,0.80655,0.80655,1.80435,,0.8157500000000001,0.8157500000000001,1.6870500000000002,,0.79535,0.79535,1.5897500000000002,,0.77835,0.77835,1.5572500000000002,,0.77685,0.77685
-41,42.0,Mo,pw-lda,NAO/really_tight,-7.488205024996417e-19,-7.488205024996417e-19,-4.240416775206528e-19,-4.240416775206528e-19,-5.513370133017479e-20,1.2493305773869125e-18,-5.74828928010624e-20,1.2475268149028162e-18,1.6245500000000002,,0.73955,0.73955,1.56855,,0.73665,0.73665,1.5188500000000005,,0.7332500000000001,0.7332500000000001,1.4754500000000002,,0.72785,0.72785,1.4390500000000002,,0.7220500000000001,0.7220500000000001,1.79805,,0.73955,0.73955,1.7211500000000002,,0.73665,0.73665,1.63475,,0.7332500000000001,0.7332500000000001,1.56275,,0.72785,0.72785,1.5027500000000005,,0.7220500000000001,0.7220500000000001
-42,43.0,Tc,pw-lda,NAO/really_tight,-8.341508271468289e-19,-6.072297458130623e-19,-8.902334175813121e-20,-6.072297458130623e-19,-9.509853915447657e-20,1.1864895573505887e-18,-1.0298150447854079e-19,1.1573835516867455e-18,1.57035,,0.68635,0.68635,1.48015,,0.68065,0.68055,1.44135,,0.68005,0.67995,1.40155,,0.67805,0.67805,1.3555500000000005,,0.6728500000000001,0.6728500000000001,1.6968500000000002,,0.68635,0.68635,1.5914500000000005,,0.68055,0.68055,1.5314500000000002,,0.67995,0.67995,1.47155,,0.67805,0.67805,1.4067500000000002,,0.6728500000000001,0.6728500000000001
-43,44.0,Ru,pw-lda,NAO/really_tight,-7.8817316465973125e-19,-6.638010001168896e-19,-5.800408085580863e-19,-6.638010001168896e-19,-1.480290393474475e-19,1.2908012369318495e-18,-1.540861321521984e-19,1.349031112536979e-18,1.52225,,0.64395,0.64395,1.4650500000000002,,0.64305,0.64305,1.4222500000000002,,0.64265,0.6425500000000001,1.3756500000000005,,0.63905,0.63915,1.3561500000000002,,0.63875,0.63875,1.6037500000000002,,0.64395,0.64395,1.5296500000000002,,0.64305,0.64305,1.47155,,0.64265,0.6425500000000001,1.4121500000000002,,0.63905,0.63915,1.37915,,0.63875,0.63875
-44,45.0,Rh,pw-lda,NAO/really_tight,-8.40646051167552e-19,-6.937857355751616e-19,-5.9004159502512e-19,-6.937857355751616e-19,-1.6345271301941977e-19,1.3208533919824141e-18,-1.258077147950784e-19,1.3017781174597248e-18,1.5126500000000005,,0.61005,0.60995,1.4650500000000002,,0.61145,0.61145,1.4079500000000005,,0.61005,0.61005,1.36095,,0.6082500000000001,0.6082500000000001,1.31265,,0.6042500000000001,0.6042500000000001,1.56045,,0.60995,0.60995,1.4984500000000005,,0.61145,0.61145,1.4309500000000002,,0.61005,0.61005,1.37685,,0.6082500000000001,0.6082500000000001,1.32665,,0.6042500000000001,0.6042500000000001
-45,46.0,Pd,pw-lda,NAO/really_tight,-6.978232206595777e-19,-6.978232206595777e-19,-5.90690476556544e-19,-5.90690476556544e-19,-1.2968113699342938e-19,1.4729222395728254e-18,-1.4598232280419198e-19,1.4590109244951743e-18,1.5491500000000002,,0.58355,0.58355,1.46985,,0.58235,1.46985,1.4021500000000002,,0.58085,0.5809500000000001,1.33105,,0.57765,0.57765,1.27265,,0.5740500000000001,0.5740500000000001,1.54815,,1.5491500000000002,0.58355,1.4693500000000002,,0.58235,1.46985,1.4022500000000002,,0.58085,0.5809500000000001,1.3258500000000002,,0.57765,0.57765,1.2791500000000002,,0.5740500000000001,0.5740500000000001
-46,47.0,Ag,pw-lda,NAO/really_tight,-7.924061152918848e-19,-7.924061152918848e-19,-6.8759011858252805e-19,-6.8759011858252805e-19,-2.0199284733656048e-19,1.340888786854966e-18,-1.9856415732222726e-19,1.3369715291122175e-18,1.44525,,0.54965,1.44525,1.3714500000000005,,0.54965,1.3714500000000005,1.3138500000000002,,0.54935,1.3138500000000002,1.2729500000000002,,0.54745,1.2729500000000002,1.24035,,0.5468500000000001,0.5468500000000001,1.44525,,0.54965,1.44525,1.3744500000000002,,0.54965,1.3714500000000005,1.3173500000000002,,0.54935,1.3138500000000002,1.2717500000000002,,0.54745,1.2729500000000002,1.24035,,0.5468500000000001,0.5468500000000001
-47,48.0,Cd,pw-lda,NAO/really_tight,-9.487016490041664e-19,-9.487016490041664e-19,-1.628548447978368e-19,-1.628548447978368e-19,1.998320237724752e-19,1.5126393969148685e-18,2.0308229539288318e-19,1.509545177291827e-18,1.2858500000000002,1.9140500000000005,0.5196500000000001,1.9140500000000005,1.2573500000000002,1.8191500000000005,0.51945,1.8191500000000005,1.2292500000000002,,0.51915,1.2292500000000002,1.19775,,0.51875,1.19775,1.17315,,0.51825,1.17315,1.27455,1.9140500000000005,0.5196500000000001,1.9140500000000005,1.25205,1.8191500000000005,0.51945,1.8191500000000005,1.2292500000000002,,0.51915,1.2292500000000002,1.19945,,0.51875,1.19775,1.17505,,0.51825,1.17315
-48,49.0,In,pw-lda,NAO/really_tight,-1.292251575272448e-18,-4.415470592795135e-19,-3.5607253873645437e-19,-4.415470592795135e-19,-6.1321708005348306e-21,9.112690833673108e-19,-2.9832528679296e-21,9.039128015697022e-19,1.1641500000000002,1.68365,0.49315,1.68365,1.15105,1.5851500000000005,0.49315,1.5851500000000005,1.13755,1.4991500000000002,0.49295,1.4991500000000002,1.1239500000000002,1.4282500000000002,0.49285,1.4282500000000002,1.1103500000000002,1.3705500000000002,0.49255,1.1103500000000002,1.15555,1.68365,0.49315,1.68365,1.14535,1.5851500000000005,0.49315,1.5851500000000005,1.1341500000000002,1.4991500000000002,0.49295,1.4991500000000002,1.1224500000000002,1.4282500000000002,0.49285,1.4282500000000002,1.1103500000000002,1.3705500000000002,0.49255,1.1103500000000002
-49,50.0,Sn,pw-lda,NAO/really_tight,-1.6154009866280831e-18,-6.665503351981823e-19,-4.992174067452097e-19,-6.665503351981823e-19,-1.8434996677627567e-19,1.1870336725506887e-18,-1.8307591592895363e-19,1.1814274162350912e-18,1.08045,1.4650500000000002,0.46965,1.4651500000000002,1.0719500000000002,1.39525,0.46965,1.39535,1.06255,1.34085,0.46955,1.34085,1.05255,1.2989500000000005,0.46945,1.2989500000000005,1.04255,1.2673500000000002,0.46925,1.2673500000000002,1.07255,1.4650500000000002,0.46965,1.4651500000000002,1.06625,1.39525,0.46965,1.39535,1.05855,1.34085,0.46955,1.34085,1.05005,1.2989500000000005,0.46945,1.2989500000000005,1.0409500000000005,1.2673500000000002,0.46925,1.2673500000000002
-50,51.0,Sb,pw-lda,NAO/really_tight,-8.805466577319552e-19,-8.805466577319552e-19,-6.28461790391904e-19,-6.28461790391904e-19,-1.4243050550324606e-19,1.4454381493560674e-18,-1.3718797533262082e-19,1.4431461715960127e-18,1.0109500000000002,1.3077500000000002,0.44835,1.3077500000000002,1.0055500000000002,1.2632500000000002,0.44845,1.2632500000000002,0.99955,1.22625,0.44835,1.22625,0.99245,1.1966500000000002,0.44835,1.1967500000000002,0.98515,1.1727500000000002,0.44825,1.1727500000000002,1.0087500000000005,1.3077500000000002,0.44835,1.3077500000000002,1.0029500000000002,1.2632500000000002,0.44845,1.2632500000000002,0.99665,1.22625,0.44835,1.22625,0.99035,1.1966500000000002,0.44835,1.1967500000000002,0.98365,1.1727500000000002,0.44825,1.1727500000000002
-51,52.0,Te,pw-lda,NAO/really_tight,-1.0427974819437504e-18,-8.785695717818878e-19,7.205837417346625e-19,-8.785695717818878e-19,-3.4111472996277333e-19,1.4532740266981455e-18,-3.3727099609136637e-19,1.4457352890152256e-18,0.95295,1.1910500000000002,0.42925,1.1910500000000002,0.94915,1.16305,0.42925,1.16305,0.94485,1.13915,0.42925,1.13925,0.93985,1.11885,0.42925,1.11885,0.93455,1.1017500000000002,0.42925,1.1017500000000002,0.95245,1.1910500000000002,0.42925,1.1910500000000002,0.94865,1.16305,0.42925,1.16305,0.94405,1.13915,0.42925,1.13925,0.93895,1.11885,0.42925,1.11885,0.93335,1.1017500000000002,0.42925,1.1017500000000002
-52,53.0,I,pw-lda,NAO/really_tight,-1.1949065281458815e-18,-1.1130240875866558e-18,7.370060520978625e-19,-1.1130240875866558e-18,-5.268714558662714e-19,1.735775111674972e-18,-5.255203403288833e-19,1.730488537653389e-18,0.90395,1.10895,0.41195,1.10885,0.90105,1.08655,0.41195,1.08655,0.8974500000000001,1.0675500000000002,0.41195,1.0676500000000002,0.8935500000000001,1.0517500000000002,0.41195,1.0518500000000002,0.88925,1.03865,0.41185,1.03865,0.90395,1.10895,0.41195,1.10885,0.90095,1.08655,0.41195,1.08655,0.8974500000000001,1.0675500000000002,0.41195,1.0676500000000002,0.8934500000000001,1.0517500000000002,0.41195,1.0518500000000002,0.88905,1.03865,0.41185,1.03865
-53,54.0,Xe,pw-lda,NAO/really_tight,-1.3416947457903359e-18,-1.3416947457903359e-18,2.1342114112690557e-19,2.1342114112690557e-19,2.8016972573992947e-19,2.0127339312746233e-18,2.7338580551358717e-19,2.0086087750814398e-18,2.70105,,,2.70105,2.64305,,,2.64305,0.85585,1.0075500000000002,0.39605,1.0076500000000002,0.85385,0.99845,0.39605,0.99845,0.85185,0.99095,0.39605,0.99095,2.68575,,,2.70105,2.63055,,,2.64305,0.85585,1.0075500000000002,0.39605,1.0076500000000002,0.85395,0.99845,0.39605,0.99845,0.8520500000000001,0.99095,0.39605,0.99095
-54,55.0,Cs,pw-lda,NAO/really_tight,-3.7120509691991035e-19,-3.7120509691991035e-19,-2.9181083665278716e-19,-2.9181083665278716e-19,-4.174107491013175e-20,6.550536284576345e-19,-4.18039923899136e-20,6.612439262300929e-19,2.84415,,,2.84415,2.59135,,,2.59135,2.44505,,,2.44505,2.36935,,,2.36935,0.81365,0.93835,0.38155,0.93825,2.84415,,,2.84415,2.61745,,,2.59135,2.47265,,,2.44505,2.37885,,,2.36935,0.81365,0.93835,0.38155,0.93825
-55,56.0,Ba,pw-lda,NAO/really_tight,-5.312721543975552e-19,-5.312721543975552e-19,-3.221704814403264e-19,-3.221704814403264e-19,1.4407475529228472e-19,8.616244391406843e-19,1.4955517666857599e-19,8.614310884691904e-19,2.54795,,,1.2817500000000002,2.29175,,,1.2817500000000002,2.14815,,,2.14815,2.08115,,,2.08115,2.03485,,,2.03485,2.66845,,,1.2817500000000002,2.33015,,,1.2817500000000002,2.14815,,,2.14815,2.08845,,,2.08115,2.04325,,,2.03485
-56,57.0,La,pw-lda,NAO/really_tight,-5.420035334036736e-19,-4.1152066722910075e-19,7.531672076718719e-20,-4.1152066722910075e-19,8.459926748008636e-20,9.303461843726242e-19,8.55546293740992e-20,9.348043689953474e-19,2.19045,,1.3098500000000002,1.3098500000000002,2.10645,,1.2549500000000002,1.2549500000000002,2.02375,,1.2122500000000005,1.2122500000000005,1.94695,,1.17725,0.39875,1.91015,,1.1664500000000002,1.91015,2.19045,,1.3098500000000002,1.3098500000000002,2.10645,,1.2549500000000002,1.2549500000000002,2.02385,,1.2122500000000005,1.2122500000000005,1.94725,,1.17725,0.39875,1.91015,,1.1664500000000002,1.91015
-57,58.0,Ce,pw-lda,NAO/really_tight,-5.54569404640608e-19,-4.2782441652236155e-19,-3.610376840843136e-19,-4.2782441652236155e-19,5.619136220278323e-20,9.093590485142022e-19,6.09323790656448e-20,9.95015768581632e-19,2.09765,,1.30615,1.30625,2.04775,,1.24595,1.24605,1.99375,,1.1985500000000002,0.38105,1.93325,,1.1586500000000002,0.38115,1.90135,,1.15495,0.38205,2.13335,,1.30615,1.30625,2.07905,,1.24595,1.24605,2.01875,,0.38105,0.38105,1.95145,,0.38115,0.38115,1.92025,,0.38205,0.38205
-58,59.0,Pr,pw-lda,NAO/really_tight,-5.096283504271681e-19,-3.445064257108992e-19,-2.6691621631879683e-19,-3.445064257108992e-19,1.3646502518032545e-19,8.782251358470254e-19,1.3771989797072642e-19,9.077596276362431e-19,2.13205,,,0.36305,2.05575,,,0.36395,1.9801500000000003,,,0.36485,1.90915,,,0.36435,1.86385,,,0.36535,2.19945,,,0.36305,2.11065,,,0.36395,2.01835,,,0.36485,1.9419500000000005,,,0.36435,1.89115,,,0.36535
-59,60.0,Nd,pw-lda,NAO/really_tight,-5.1067937829041285e-19,-3.886528003204224e-19,-3.0747371529772804e-19,-3.886528003204224e-19,1.4004284579365805e-19,8.902699632381464e-19,1.904843806235328e-19,8.926623173384445e-19,2.06805,,,1.3636500000000005,2.01585,,,0.34985,1.9521500000000005,,,0.34985,1.90255,,,0.34985,1.85195,,,0.34995000000000004,2.12985,,,1.3636500000000005,2.06095,,,0.34985,1.99315,,,0.34985,1.94265,,,0.34985,1.8854500000000003,,,0.34995000000000004
-60,61.0,Pm,pw-lda,NAO/really_tight,-5.194176495802561e-19,-4.908059794860097e-19,-3.0039850334027523e-19,-4.908059794860097e-19,1.9754028634934224e-19,8.904254544752148e-19,2.1547993808463358e-19,8.724059983216703e-19,2.18375,,,1.5208500000000005,2.09725,,,1.3980500000000002,1.91945,,,0.33595,1.8714500000000005,,,0.33655,1.81145,,,0.33655,2.10165,,,1.5208500000000005,2.02495,,,1.3980500000000002,1.97505,,,0.33595,1.9260500000000005,,,0.33655,1.8553500000000005,,,0.33655
-61,62.0,Sm,pw-lda,NAO/really_tight,-5.611495440222336e-19,-5.1428587786383365e-19,-2.7111712341853444e-19,-5.1428587786383365e-19,2.0779078806145481e-19,8.916042879611383e-19,2.4869786596368e-19,8.626695709970687e-19,2.08395,,,0.32435,2.00775,,,0.32485,1.89595,,,0.32385,1.85105,,,0.32445,1.7879500000000002,,,0.32435,2.17195,,,0.32435,2.08795,,,0.32485,1.96125,,,0.32385,1.91525,,,0.32445,1.8393500000000005,,,0.32435
-62,63.0,Eu,pw-lda,NAO/really_tight,-5.33508792960192e-19,-5.33508792960192e-19,-2.7622646466226555e-19,-2.7622646466226555e-19,2.1919017859177786e-19,9.158657761618008e-19,2.2095617777452797e-19,9.172605349975871e-19,2.07955,,,0.31265,1.9600500000000003,,,0.31255,1.86275,,,0.31245,1.80195,,,0.31235,1.75215,,,0.31235,2.21015,,,0.31265,2.06335,,,0.31255,1.92455,,,0.31245,1.85415,,,0.31235,1.7931500000000002,,,0.31235
-63,64.0,Gd,pw-lda,NAO/really_tight,-5.625514485654336e-19,-3.3034478655964806e-19,-2.029012494347328e-19,-3.3034478655964806e-19,1.6985387324333247e-19,9.509788066135564e-19,1.9145529965573762e-19,1.0734198836971007e-18,1.87065,,1.1845500000000002,0.29985,1.83235,,1.12485,0.30035,1.7935500000000002,,1.07895,0.30085,1.7351500000000002,,1.0257500000000002,0.30065000000000003,1.71165,,1.02065,0.30125,1.92155,,1.1845500000000002,0.29985,1.88505,,1.12485,0.30035,1.84265,,1.07895,0.30085,1.7826500000000003,,1.0257500000000002,0.30065000000000003,1.75615,,1.02065,0.30125
-64,65.0,Tb,pw-lda,NAO/really_tight,-5.712913220318975e-19,-2.5963752793050237e-19,-1.749721065809472e-19,-2.5963752793050237e-19,1.7938743299065098e-19,9.287415884755893e-19,2.13025403501568e-19,1.0339598757034178e-18,1.97555,,,0.29235,1.87805,,,0.29225,1.80645,,,0.29255000000000003,1.7344500000000005,,,0.29205000000000003,1.70545,,,0.29265,2.09165,,,0.29235,1.9482500000000005,,,0.29225,1.84165,,,0.29255000000000003,1.75795,,,0.29205000000000003,1.72985,,,0.29265
-65,66.0,Dy,pw-lda,NAO/really_tight,-5.7526151569824e-19,-2.378815715966592e-19,-1.9321609176199678e-19,-2.378815715966592e-19,2.529435859425861e-19,9.171948297351567e-19,2.4521793834330243e-19,1.0507506866894014e-18,1.9640500000000003,,,0.28395000000000004,1.87725,,,0.28405,1.7967500000000003,,,0.28435,1.7408500000000002,,,0.28505,1.7124500000000002,,,0.28535,2.05815,,,0.28395000000000004,1.92545,,,0.28405,1.81995,,,0.28435,1.7222500000000005,,,0.28505,1.6921500000000005,,,0.28535
-66,67.0,Ho,pw-lda,NAO/really_tight,-5.873547448320384e-19,-3.160149188632128e-19,-1.65921410850048e-19,-3.160149188632128e-19,5.223411732986884e-19,9.331299662565003e-19,3.0522425932212477e-19,1.0361612663803968e-18,2.01545,,,0.27695000000000003,1.87075,,,0.27635,1.7732500000000002,,,0.27635,1.6980500000000005,,,0.27625,1.6606500000000002,,,0.27645000000000003,2.01555,,,0.27695000000000003,1.91025,,,0.27635,1.7915500000000002,,,0.27635,1.7151500000000002,,,0.27625,1.6781500000000005,,,0.27645000000000003
-67,68.0,Er,pw-lda,NAO/really_tight,-6.000792315544321e-19,-3.8547888843461755e-19,-1.4043718951960322e-19,-3.8547888843461755e-19,3.986859667900667e-19,1.0343155428885048e-18,3.58358844774336e-19,1.067706521867328e-18,1.98085,,,0.26935000000000003,1.88525,,,0.26945,1.7536500000000002,,,0.26885000000000003,1.6940500000000005,,,0.26875,1.6665500000000002,,,0.26925,1.98095,,,0.26935000000000003,1.8611500000000003,,,0.26945,1.76185,,,0.26885000000000003,1.6981500000000005,,,0.26875,1.66345,,,0.26925
-68,69.0,Tm,pw-lda,NAO/really_tight,-5.6096048718097925e-19,-4.444662250826113e-19,-1.1498020519171198e-19,-4.444662250826113e-19,3.6285775670771204e-19,1.0229734462087009e-18,3.88840254985056e-19,1.0323673121423424e-18,1.97295,,,0.26225,1.8615500000000005,,,0.26225,1.73185,,,0.26185,1.68765,,,1.68765,1.64135,,,0.26195,1.97295,,,0.26225,1.8615500000000005,,,0.26225,1.73555,,,0.26185,1.6821500000000005,,,1.68765,1.6516500000000005,,,0.26195
-69,70.0,Yb,pw-lda,NAO/really_tight,-4.940808284989249e-19,-4.940808284989249e-19,-8.958891010527359e-20,-8.958891010527359e-20,2.7692488549194675e-19,1.0398586414163916e-18,2.6634584144179197e-19,1.0653945810035135e-18,1.85105,,,2.14735,1.7692500000000002,,,2.14695,1.7103500000000005,,,0.25535,1.65095,,,0.25525000000000003,1.60875,,,1.60875,1.84865,,,2.14735,1.7656500000000002,,,2.14695,1.7103500000000005,,,0.25535,1.6563500000000002,,,0.25525000000000003,1.61715,,,1.60875
-70,71.0,Lu,pw-lda,NAO/really_tight,-7.054880336134848e-19,-3.03860807017824e-19,-2.33052611261568e-19,-3.03860807017824e-19,1.911615886494049e-19,8.96683139801575e-19,2.007623436459648e-19,8.789813311734337e-19,1.7308500000000002,,1.1034500000000005,1.1034500000000005,1.6579500000000005,,1.02855,1.02855,1.5978500000000002,,0.98155,0.98155,1.55025,,0.95025,0.95025,1.51425,,0.92955,1.51425,1.7869500000000005,,1.1034500000000005,1.1034500000000005,1.6927500000000002,,1.02855,1.02855,1.6155500000000005,,0.98155,0.98155,1.55655,,0.95025,0.95025,1.51425,,0.92955,1.51425
-71,72.0,Hf,pw-lda,NAO/really_tight,-7.558124012728129e-19,-5.000889908269247e-19,-3.5010282864735357e-19,-5.000889908269247e-19,6.63041247997417e-20,1.132962582816925e-18,7.210115228924159e-20,1.1207642028417408e-18,1.6365500000000002,,0.96265,0.96265,1.5653500000000002,,0.92475,0.92475,1.5111500000000002,,0.89785,0.89785,1.4693500000000002,,0.87765,0.87765,1.43755,,0.8623500000000001,0.8623500000000001,1.7383500000000005,,0.96265,0.96265,1.6266500000000002,,0.92475,0.92475,1.54455,,0.89785,0.89785,1.4865500000000005,,0.87765,0.87765,1.44535,,0.8623500000000001,0.8623500000000001
-72,73.0,Ta,pw-lda,NAO/really_tight,-7.877630074448063e-19,-6.84273612977472e-19,-4.485405602293057e-19,-6.84273612977472e-19,-6.988276253413259e-20,1.2491707762650864e-18,-6.58110068759808e-20,1.363742298269165e-18,1.5559500000000002,,0.87295,0.87295,1.49225,,0.85375,0.85365,1.4406500000000002,,0.8379500000000001,0.8379500000000001,1.39905,,0.8248500000000001,0.8248500000000001,1.38345,,0.82545,0.82545,1.6637500000000005,,0.87295,0.87295,1.5675500000000002,,0.85375,0.85365,1.4885500000000005,,0.8379500000000001,0.8379500000000001,1.4279500000000005,,0.8248500000000001,0.8248500000000001,1.4139500000000005,,0.82545,0.82545
-73,74.0,W,pw-lda,NAO/really_tight,-6.692628202171968e-19,-6.692628202171968e-19,-5.484442834192896e-19,-5.484442834192896e-19,-1.4191822556752633e-19,1.3525823049815943e-18,-2.0440248892842237e-19,1.3450497036342912e-18,1.4887500000000002,,0.81235,0.81235,1.42945,,0.8006500000000001,0.8007500000000001,1.40965,,0.80355,0.80355,1.3660500000000002,,0.7925500000000001,0.7925500000000001,1.3317500000000002,,0.78305,0.78305,1.6178500000000002,,0.81235,0.81235,1.51995,,0.8006500000000001,0.8007500000000001,1.4915500000000002,,0.80355,0.80355,1.42125,,0.7925500000000001,0.7925500000000001,1.3679500000000002,,0.78305,0.78305
-74,75.0,Re,pw-lda,NAO/really_tight,-8.271028521919296e-19,-8.271028521919296e-19,-6.189833135032511e-19,-6.189833135032511e-19,2.844094215354684e-20,1.3178727346504018e-18,3.69686233483392e-20,1.3192674774523776e-18,1.44325,,0.76595,0.76595,1.37905,,0.75805,0.75815,1.3312500000000005,,0.7513500000000001,0.7513500000000001,1.30665,,0.74915,0.74915,1.2855500000000002,,0.74675,0.74675,1.5369500000000005,,0.76595,0.76595,1.4605500000000002,,0.75805,0.75815,1.3983500000000002,,0.7513500000000001,0.7513500000000001,1.36085,,0.74915,0.74915,1.3258500000000002,,0.74665,0.74675
-75,76.0,Os,pw-lda,NAO/really_tight,-9.080047606592258e-19,-8.26809653870323e-19,-9.370810619735039e-20,-8.26809653870323e-19,-1.5621021780950385e-19,1.4248812780136736e-18,-1.481805091279296e-19,1.4207493446138497e-18,1.3956500000000005,,0.72985,0.72985,1.33645,,0.7232500000000001,0.7232500000000001,1.29075,,0.71725,0.71735,1.2675500000000002,,0.71555,0.71555,1.2468500000000002,,0.71335,0.71335,1.4571500000000002,,0.72985,0.72985,1.39095,,0.7232500000000001,0.7232500000000001,1.33665,,0.71725,0.71735,1.30485,,0.71555,0.71555,1.27655,,0.71335,0.71335
-76,77.0,Ir,pw-lda,NAO/really_tight,-1.057542313384973e-18,-9.033408245160769e-19,-2.5051633642828796e-20,-9.033408245160769e-19,-3.1013105338112803e-19,1.5331014193864628e-18,-3.1669103739719043e-19,1.509626888299488e-18,1.3597500000000002,,0.69945,0.69945,1.30025,,0.69315,0.69325,1.2695500000000002,,0.69145,0.69155,1.2435500000000002,,0.68965,0.68965,1.21145,,0.68415,0.68415,1.39695,,0.69945,0.69945,1.33515,,0.69325,0.69325,1.2979500000000002,,0.69155,0.69155,1.2657500000000002,,0.68965,0.68965,1.2307500000000002,,0.68415,0.68415
-77,78.0,Pt,pw-lda,NAO/really_tight,-1.0073557329150336e-18,-9.47237259572755e-19,-8.738095050414911e-19,-9.47237259572755e-19,-3.6008392436040204e-19,1.5692527083739403e-18,-3.6119469739315203e-19,1.4942171535606336e-18,1.3274500000000002,,0.6716500000000001,0.6716500000000001,1.2870500000000002,,0.67045,1.2870500000000002,1.2536500000000002,,0.66925,0.66925,1.23755,,0.66925,0.66925,1.20195,,0.66505,0.66505,1.3453500000000005,,0.6716500000000001,0.6716500000000001,1.3015500000000002,,0.67045,1.2870500000000002,1.2648500000000005,,0.66925,0.66925,1.24185,,0.66925,0.66925,1.20735,,0.66505,0.66505
-78,79.0,Au,pw-lda,NAO/really_tight,-1.01133393746448e-18,-1.01133393746448e-18,-9.196990478144448e-19,-9.196990478144448e-19,-3.8544477810528403e-19,1.5885561007847468e-18,-3.830852365631424e-19,1.5850765897262015e-18,1.30065,,0.64635,1.30065,1.2590500000000002,,0.6455500000000001,1.2590500000000002,1.22415,,0.6444500000000001,1.22415,1.19565,,0.64295,1.19565,1.17165,,0.64135,0.64135,1.30065,,0.64635,1.30065,1.25975,,0.6455500000000001,1.2590500000000002,1.2249500000000002,,0.6444500000000001,1.22415,1.19575,,0.64295,1.19565,1.17165,,0.64135,0.64135
-79,80.0,Hg,pw-lda,NAO/really_tight,-1.1383272629589504e-18,-1.1383272629589504e-18,-1.5039952374773762e-19,-1.5039952374773762e-19,2.2406632303006955e-19,1.7518369323030962e-18,2.2728477542668797e-19,1.7489231818523138e-18,1.2049500000000002,1.92905,0.61685,1.92905,1.18565,1.8252500000000005,0.61655,1.8252500000000005,1.16535,,0.61615,1.16535,1.1406500000000002,,0.6153500000000001,1.1406500000000002,1.12075,,0.6143500000000001,1.12075,1.19385,1.92905,0.61685,1.92905,1.1803500000000002,1.8252500000000005,0.61655,1.8252500000000005,1.16535,,0.61615,1.16535,1.14135,,0.6153500000000001,1.1406500000000002,1.1215500000000005,,0.6143500000000001,1.12075
-80,81.0,Tl,pw-lda,NAO/really_tight,-1.5105833877421055e-18,-4.180783761380353e-19,-3.3422846268846723e-19,-4.180783761380353e-19,1.219517563374064e-20,8.80461758385988e-19,1.5204656131392e-20,8.735323284860928e-19,1.11485,1.7247500000000002,0.59145,1.7247500000000002,1.10665,1.6243500000000002,0.59125,1.6243500000000002,1.0979500000000002,1.5367500000000005,0.59095,1.5367500000000005,1.08875,1.4642500000000005,0.59055,1.4642500000000005,1.0792500000000005,1.4044500000000002,0.58995,1.0792500000000005,1.10685,1.7247500000000002,0.59145,1.7247500000000002,1.10105,1.6243500000000002,0.59125,1.6243500000000002,1.09445,1.5367500000000005,0.59095,1.5367500000000005,1.08705,1.4642500000000005,0.59055,1.4642500000000005,1.0792500000000005,1.4044500000000002,0.58995,1.0792500000000005
-81,82.0,Pb,pw-lda,NAO/really_tight,-1.8696696207022848e-18,-6.357885440788224e-19,-4.759698239774017e-19,-6.357885440788224e-19,-1.6213839948247194e-19,1.1418075750868622e-18,-1.6152343602595202e-19,1.1367811625198784e-18,1.05035,1.5133500000000002,0.56855,1.5133500000000002,1.0451500000000002,1.4504500000000002,0.56835,1.4504500000000002,1.0395500000000002,1.39705,0.56825,1.39705,1.0336500000000002,1.35295,0.5679500000000001,1.35295,1.0274500000000002,1.3171500000000005,0.56765,1.3171500000000005,1.0436500000000002,1.5133500000000002,0.56855,1.5133500000000002,1.0399500000000002,1.4504500000000002,0.56835,1.4504500000000002,1.0357500000000002,1.39705,0.56825,1.39705,1.0309500000000005,1.35295,0.5679500000000001,1.35295,1.0257500000000002,1.3171500000000005,0.56765,1.3171500000000005
-82,83.0,Bi,pw-lda,NAO/really_tight,-8.362576894031806e-19,-8.362576894031806e-19,-5.988295337902079e-19,-5.988295337902079e-19,-1.3757054306336648e-19,1.3789437981264589e-18,-1.317886401205248e-19,1.3763482239216192e-18,0.99485,1.37505,0.54745,1.37505,0.99225,1.32895,0.54755,1.32905,0.98915,1.2918500000000002,0.54755,1.2918500000000002,0.98515,1.2629500000000002,0.54735,1.2629500000000002,0.98105,1.24035,0.54725,1.24035,0.99275,1.37505,0.54745,1.37505,0.98965,1.32895,0.54755,1.32905,0.98605,1.2918500000000002,0.54755,1.2918500000000002,0.98275,1.2629500000000002,0.54735,1.2629500000000002,0.97915,1.24035,0.54725,1.24035
-83,84.0,Po,pw-lda,NAO/really_tight,-9.877611128426494e-19,-8.360253737931648e-19,7.060712259034561e-19,-8.360253737931648e-19,-3.2048077793585777e-19,1.386209492807897e-18,-3.1688970729816964e-19,1.3790046327589058e-18,0.94955,1.2667500000000005,0.5285500000000001,1.2667500000000005,0.94735,1.2372500000000002,0.5285500000000001,1.2371500000000002,0.94465,1.21195,0.5285500000000001,1.21195,0.94145,1.1904500000000002,0.5285500000000001,1.1904500000000002,0.93765,1.1725500000000002,0.52845,1.1726500000000002,0.94855,1.2667500000000005,0.5285500000000001,1.2667500000000005,0.94585,1.2372500000000002,0.5285500000000001,1.2371500000000002,0.94265,1.21195,0.5285500000000001,1.21195,0.93895,1.1904500000000002,0.5285500000000001,1.1904500000000002,0.93465,1.1725500000000002,0.52845,1.1726500000000002
-84,85.0,At,pw-lda,NAO/really_tight,-1.127619916602144e-18,-1.052838322826304e-18,7.306630348561153e-19,-1.052838322826304e-18,-4.943044923571094e-19,1.6437262836627485e-18,-4.933999034350848e-19,1.638954585130464e-18,0.90875,1.18975,0.51125,1.18965,0.90695,1.16575,0.51135,1.16585,0.90475,1.14555,0.51125,1.14555,0.90215,1.12875,0.51125,1.1286500000000002,0.89915,1.1145500000000002,0.51125,1.1145500000000002,0.90875,1.18975,0.51125,1.18965,0.90665,1.16575,0.51135,1.16585,0.90415,1.14555,0.51125,1.14555,0.90125,1.12875,0.51125,1.1286500000000002,0.89795,1.1145500000000002,0.51125,1.1145500000000002
-85,86.0,Rn,pw-lda,NAO/really_tight,-1.2615506668646783e-18,-1.2615506668646783e-18,2.3038498718793603e-19,2.3038498718793603e-19,2.453450870768373e-19,1.8893926391899984e-18,2.4007975792039676e-19,1.886867384549952e-18,2.62685,,,2.62685,2.57135,,,2.57135,0.86905,1.0894500000000005,0.49545,1.0895500000000002,0.86765,1.07665,0.49535,1.07675,0.8661500000000001,1.0660500000000002,0.49535,1.0660500000000002,2.61275,,,2.62685,2.56015,,,2.57135,0.86905,1.0894500000000005,0.49545,1.0895500000000002,0.86765,1.07665,0.49535,1.07675,0.86605,1.0660500000000002,0.49535,1.0660500000000002
-86,87.0,Fr,pw-lda,NAO/really_tight,-3.9046005554868473e-19,-3.9046005554868473e-19,-3.153388003292353e-19,-3.153388003292353e-19,-5.594356955081474e-20,6.866376405890465e-19,-5.552182861720321e-20,6.9047563867658875e-19,2.74805,,,2.74805,2.51425,,,2.51425,2.37765,,,2.37765,2.30395,,,2.30395,0.83365,1.02215,0.48065,1.02225,2.74805,,,2.74805,2.53365,,,2.51425,2.39785,,,2.37765,2.31035,,,2.30395,0.83365,1.02215,0.48065,1.02225
-87,88.0,Ra,pw-lda,NAO/really_tight,-5.434086423001152e-19,-5.434086423001152e-19,-2.03380300244352e-19,-2.03380300244352e-19,1.579229606612085e-19,8.799750331890852e-19,1.9882370993479683e-19,8.792136467834494e-19,2.29185,,,2.65345,2.22805,,,1.50385,2.12835,,,2.12835,2.06825,,,2.06825,2.02585,,,2.02585,2.29235,,,2.65345,2.24855,,,1.50385,2.12835,,,2.12835,2.07385,,,2.06825,2.03245,,,2.02585
-88,89.0,Ac,pw-lda,NAO/really_tight,-6.418479760586879e-19,-3.6744158403765116e-19,-6.267074069921281e-20,-3.6744158403765116e-19,5.925063837186466e-20,8.473496702881771e-19,6.62435945635968e-20,8.348093217379776e-19,2.14695,,1.55815,1.55815,2.05035,,1.4751500000000002,1.4751500000000002,1.97135,,1.41125,1.41125,1.90945,,1.3617500000000002,1.3617500000000002,1.8611500000000003,,1.3234500000000002,1.8611500000000003,2.14695,,1.55815,1.55815,2.05035,,1.4751500000000002,1.4751500000000002,1.97135,,1.41125,1.41125,1.90945,,1.3617500000000002,1.3617500000000002,1.8611500000000003,,1.3234500000000002,1.8611500000000003
-89,90.0,Th,pw-lda,NAO/really_tight,-6.706198638150144e-19,-4.2564545631807365e-19,5.66225239556928e-20,-4.2564545631807365e-19,4.395475431319027e-20,9.188040399005072e-19,4.9008980653651196e-20,9.119957826216385e-19,1.9962500000000003,,1.38475,1.38475,1.93705,,1.34905,1.34915,1.88205,,1.3179500000000002,1.3179500000000002,1.8330500000000003,,1.2908500000000005,1.2908500000000005,1.79005,,1.2668500000000005,0.61755,1.99615,,1.38475,1.38475,1.93705,,1.34905,1.34915,1.88195,,1.3179500000000002,1.3179500000000002,1.8331500000000005,,1.2908500000000005,1.2908500000000005,1.79005,,1.2668500000000005,0.61755
-90,91.0,Pa,pw-lda,NAO/really_tight,-5.975750294961216e-19,-3.9484521295981434e-19,-2.7995953618872963e-19,-3.9484521295981434e-19,6.190482015933373e-20,9.201869746868627e-19,6.4663848415488e-20,8.669489847512256e-19,1.95135,,1.38275,1.38275,1.90445,,1.3439500000000002,1.3438500000000002,1.8595500000000005,,1.3096500000000002,0.59045,1.81745,,1.2795500000000002,0.5930500000000001,1.75835,,1.2365500000000005,0.58945,2.00825,,1.38275,1.38275,1.95325,,1.3439500000000002,1.3438500000000002,1.89895,,0.59035,0.59045,1.84695,,0.59295,0.5930500000000001,1.7797500000000002,,1.2365500000000005,0.58945
-91,92.0,U,pw-lda,NAO/really_tight,-5.697227911201345e-19,-3.14443183598208e-19,-1.9338271813056003e-19,-3.14443183598208e-19,1.0765108028934066e-19,9.2468439662235e-19,1.47496379710848e-19,9.742659791656513e-19,1.92425,,0.46025,0.56475,1.89125,,1.35525,0.56725,1.85455,,1.3174500000000002,0.56975,1.7936500000000002,,1.2576500000000002,0.56735,1.76035,,1.23835,0.56865,1.9740500000000003,,0.55805,0.56475,1.93755,,0.56725,0.56725,1.89705,,0.56965,0.56975,1.83025,,0.56735,0.56735,1.79445,,1.23835,0.56865
-92,93.0,Np,pw-lda,NAO/really_tight,-5.415613326563329e-19,-2.37490640501184e-19,-1.110724964135808e-19,-2.37490640501184e-19,2.349571827145239e-19,9.377834241785317e-19,2.286770669101632e-19,1.0403221190646143e-18,1.91265,,1.4189500000000002,0.5458500000000001,1.88005,,1.37335,0.54795,1.84575,,1.3296500000000002,0.55015,1.7716500000000002,,1.24395,0.54555,1.7548500000000002,,1.2415500000000002,0.54895,1.96245,,0.54595,0.5458500000000001,1.92955,,0.54795,0.54795,1.89405,,0.55005,0.55015,1.81655,,0.54555,0.54555,1.7968500000000005,,0.54905,0.54895
-93,94.0,Pu,pw-lda,NAO/really_tight,-5.67675209398752e-19,-5.037611796417984e-19,-2.5105787212611844e-19,-5.037611796417984e-19,2.0007683637931192e-19,9.623890759333483e-19,2.463683011570368e-19,9.465355062128448e-19,1.97985,,,0.52415,1.90525,,,0.52475,1.80625,,,0.5265500000000001,1.7654500000000002,,,0.52695,1.7229500000000002,,,0.52775,2.12015,,,0.52415,2.01015,,,0.52475,1.86895,,,0.5265500000000001,1.81815,,,0.52695,1.7612500000000002,,,0.52775
-94,95.0,Am,pw-lda,NAO/really_tight,-5.751669872776129e-19,-5.751669872776129e-19,-2.3877558615106565e-19,-2.3877558615106565e-19,2.527419039207782e-19,9.823335953801486e-19,2.6097374323224963e-19,9.842523460430976e-19,1.88405,,,0.50615,1.8290500000000005,,,0.50595,1.7696500000000002,,,0.5054500000000001,1.72355,,,0.5054500000000001,1.6769500000000002,,,0.50525,1.9541500000000005,,,0.50615,1.90025,,,0.50595,1.83795,,,0.5054500000000001,1.78835,,,0.5054500000000001,1.7323500000000005,,,0.50525
-95,96.0,Cm,pw-lda,NAO/really_tight,-5.82615506387712e-19,-2.0851207196077443e-19,-8.517170916172799e-20,-2.0851207196077443e-19,2.3499722112888735e-19,9.613223467386029e-19,2.5341467393531524e-19,1.0668109051363007e-18,1.78615,,1.34065,0.48745,1.76025,,1.2915500000000002,0.48885,1.7374500000000002,,1.2555500000000002,0.49055,1.6707500000000002,,1.1602500000000002,0.48795,1.6484500000000002,,1.14695,0.48905,1.83175,,1.34065,0.48745,1.80815,,1.2915500000000002,0.48885,1.7818500000000002,,1.2555500000000002,0.49055,1.7191500000000002,,1.1602500000000002,0.48795,1.6931500000000002,,1.14695,0.48905
-96,97.0,Bk,pw-lda,NAO/really_tight,-6.072137240468543e-19,-3.4868650451456643e-19,-1.7150179202029438e-19,-3.4868650451456643e-19,2.707720626505457e-19,1.020373690345842e-18,3.279463281583104e-19,1.0772058270520511e-18,1.8695500000000005,,,0.47405,1.8172500000000005,,,0.47525,1.72755,,,0.47415,1.6540500000000002,,,0.47265,1.6265500000000002,,,0.47405,1.95265,,,0.47405,1.87915,,,0.47525,1.7750500000000002,,,0.47415,1.6921500000000005,,,0.47265,1.6582500000000002,,,0.47405
-97,98.0,Cf,pw-lda,NAO/really_tight,-6.211975215931968e-19,-4.7594098479822725e-19,-1.3923235270076158e-19,-4.7594098479822725e-19,2.7313934266876186e-19,1.0390775162200467e-18,3.944831210435136e-19,1.045899295881619e-18,1.91285,,,0.46215,1.84405,,,0.46305,1.70985,,,0.46065,1.6558500000000005,,,0.46045,1.61675,,,0.46055,1.9843500000000005,,,0.46215,1.89255,,,0.46305,1.7406500000000005,,,0.46065,1.68145,,,0.46045,1.63725,,,0.46055
-98,99.0,Es,pw-lda,NAO/really_tight,-6.5805399257808e-19,-6.342007870476096e-19,-1.074387598376064e-19,-6.342007870476096e-19,2.873010619664673e-19,1.0553308130167275e-18,3.552538264832256e-19,1.0851910753301184e-18,1.9903500000000005,,,0.45185,1.84235,,,0.45065,1.7112500000000002,,,0.44965,1.6456500000000005,,,0.44855,1.6036500000000002,,,0.44895,1.94835,,,0.45185,1.87405,,,0.45065,1.6889500000000002,,,0.44965,1.65945,,,0.44855,1.6184500000000002,,,0.44895
-99,100.0,Fm,pw-lda,NAO/really_tight,-6.43217837069472e-19,-6.202394199739584e-19,-5.0130504288211206e-20,-6.202394199739584e-19,2.326552714469596e-19,1.0381069496492752e-18,2.6015823533226236e-19,9.95520454217184e-19,1.95735,,,0.43965,1.82365,,,0.43875,1.68135,,,0.43715,1.6539500000000005,,,0.43845,1.5903500000000002,,,0.43815,1.97455,,,0.43965,1.84075,,,0.43875,1.69725,,,0.43715,1.6399500000000002,,,0.43845,1.59895,,,0.43815
-100,101.0,Md,pw-lda,NAO/really_tight,-6.258310163805505e-19,-6.030624844223615e-19,7.826632792608001e-21,-6.030624844223615e-19,1.6416302202715257e-19,1.0287638566567206e-18,1.5415662792351358e-19,9.705985968806399e-19,2.01165,,,0.42895,1.7936500000000002,,,0.42765,1.67315,,,1.67315,1.6364500000000002,,,0.42775,1.5971500000000003,,,0.42745,2.01165,,,0.42895,1.7990500000000005,,,0.42765,1.67975,,,1.67315,1.6422500000000002,,,0.42775,1.59705,,,0.42745
-101,102.0,No,pw-lda,NAO/really_tight,-6.7128476711264625e-19,-6.7128476711264625e-19,-2.0680895821286398e-20,-2.0680895821286398e-20,3.532953257998439e-19,1.1091474609950565e-18,3.3940509535027196e-19,1.1090971526890752e-18,1.7435500000000002,,,2.18425,1.68375,,,2.18385,1.62895,,,1.62895,1.5782500000000002,,,1.5782500000000002,1.54015,,,1.54015,1.7434500000000002,,,2.18425,1.67555,,,2.18385,1.62895,,,1.62895,1.5816500000000002,,,1.5782500000000002,1.54445,,,1.54015
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_revpbe_really_tight.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_revpbe_really_tight.csv
deleted file mode 100644
index 7973b0e2..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/dft/spin_revpbe_really_tight.csv
+++ /dev/null
@@ -1,103 +0,0 @@
-,atomic_number,atomic_element_symbol,atomic_method,atomic_basis_set,atomic_hfomo,atomic_hpomo,atomic_lfumo,atomic_lpumo,atomic_ea_by_energy_difference,atomic_ip_by_energy_difference,atomic_ea_by_half_charged_homo,atomic_ip_by_half_charged_homo,r_up_s_neg_1.0,r_up_p_neg_1.0,r_up_d_neg_1.0,r_up_val_neg_1.0,r_up_s_neg_0.5,r_up_p_neg_0.5,r_up_d_neg_0.5,r_up_val_neg_0.5,r_up_s_0.0,r_up_p_0.0,r_up_d_0.0,r_up_val_0.0,r_up_s_0.5,r_up_p_0.5,r_up_d_0.5,r_up_val_0.5,r_up_s_1.0,r_up_p_1.0,r_up_d_1.0,r_up_val_1.0,r_dn_s_neg_1.0,r_dn_p_neg_1.0,r_dn_d_neg_1.0,r_dn_val_neg_1.0,r_dn_s_neg_0.5,r_dn_p_neg_0.5,r_dn_d_neg_0.5,r_dn_val_neg_0.5,r_dn_s_0.0,r_dn_p_0.0,r_dn_d_0.0,r_dn_val_0.0,r_dn_s_0.5,r_dn_p_0.5,r_dn_d_0.5,r_dn_val_0.5,r_dn_s_1.0,r_dn_p_1.0,r_dn_d_1.0,r_dn_val_1.0
-0,1.0,H,revpbe,NAO/really_tight,-1.2222989418316992e-18,-1.2222989418316992e-18,1.7866031716202878e-19,1.7866031716202878e-19,-9.599077231585658e-20,2.199568016061087e-18,-1.0940783490456962e-19,2.2419177346023363e-18,0.6214500000000001,,,0.6214500000000001,0.57475,,,0.57475,0.51835,,,0.51835,0.47875,,,0.47875,0.52775,,,0.52775,0.6214500000000001,,,0.6214500000000001,0.61305,,,0.57475,,,,2.77215,,,,2.16875,0.52775,,,0.52775
-1,2.0,He,revpbe,NAO/really_tight,-2.530565874605664e-18,-2.530565874605664e-18,2.5038495794538236e-19,2.5038495794538236e-19,3.055446219523272e-19,3.950219077512114e-18,2.891624386986048e-19,4.0165222055094526e-18,2.86495,,,2.86495,2.79135,,,2.79135,0.29605000000000004,,,0.29605000000000004,0.27545000000000003,,,0.27545000000000003,0.25975,,,0.25975,2.49185,,,2.86495,2.49605,,,2.79135,0.29605000000000004,,,0.29605000000000004,0.28325,,,0.27545000000000003,,,,1.1520500000000002
-2,3.0,Li,revpbe,NAO/really_tight,-5.093607869314945e-19,-5.093607869314945e-19,-1.8501134528688e-19,-1.8501134528688e-19,-2.547826224278903e-20,8.959032948155273e-19,-3.1301724640569596e-20,9.098761029523199e-19,2.04055,,,2.04055,1.82945,,,1.82945,1.6261500000000002,,,1.6261500000000002,1.5468500000000005,,,1.5468500000000005,0.19055,,,0.19055,2.04055,,,2.04055,1.84445,,,1.82945,1.4670500000000002,,,1.6261500000000002,1.4868500000000002,,,1.5468500000000005,0.19055,,,0.19055
-3,4.0,Be,revpbe,NAO/really_tight,-8.939264346922559e-19,-8.939264346922559e-19,-3.045930017335296e-19,-3.045930017335296e-19,1.353692377851607e-19,1.4441713844845813e-18,1.4765499519630719e-19,1.4489989227917953e-18,1.1781500000000005,1.5657500000000002,,1.5657500000000002,1.1298500000000002,1.36715,,1.36715,1.0855500000000002,,,1.0855500000000002,1.0415500000000002,,,1.0415500000000002,1.0092500000000002,,,1.0092500000000002,1.1683500000000002,1.5657500000000002,,1.5657500000000002,1.1296500000000005,1.36715,,1.36715,1.0855500000000002,,,1.0855500000000002,1.05085,,,1.0415500000000002,0.99375,,,1.0092500000000002
-4,5.0,B,revpbe,NAO/really_tight,-1.3911635511341567e-18,-6.327203758499904e-19,-4.585093031639231e-19,-6.327203758499904e-19,-4.6478615147261665e-20,1.3612362145986078e-18,-3.0508647213273595e-20,1.3418549634524159e-18,0.81975,0.92605,,0.92605,0.8139500000000001,0.8814500000000001,,0.8814500000000001,0.80315,0.83845,,0.83845,0.7885500000000001,0.7936500000000001,,0.7936500000000001,0.77225,0.74755,,0.77225,0.82235,0.92605,,0.92605,0.8168500000000001,0.8814500000000001,,0.8814500000000001,0.80605,0.83845,,0.83845,0.7906500000000001,0.7936500000000001,,0.7936500000000001,0.77225,0.74755,,0.77225
-5,6.0,C,revpbe,NAO/really_tight,-1.9030205292408572e-18,-9.694818797759424e-19,-5.659112129392511e-19,-9.694818797759424e-19,-2.309303596181303e-19,1.8676285284370766e-18,-2.1502491992432638e-19,1.848280562814605e-18,0.64925,0.66615,,0.66595,0.64595,0.65395,,0.65405,0.64025,0.63535,,0.63535,0.6325500000000001,0.61185,,0.61185,0.62375,0.58575,,0.58575,0.65735,0.66615,,0.66595,0.6536500000000001,0.65395,,0.65405,0.64715,0.63535,,0.63535,0.63825,0.61185,,0.61185,0.62795,0.58575,,0.58575
-6,7.0,N,revpbe,NAO/really_tight,-1.3227425985428928e-18,-1.3227425985428928e-18,-6.463885446020353e-19,-6.463885446020353e-19,5.383023035356853e-20,2.382543017574388e-18,7.34389697676096e-20,2.365306162700006e-18,0.54225,0.52725,,0.52725,0.53895,0.52235,,0.52235,0.5336500000000001,0.51165,,0.51165,0.5266500000000001,0.49615,,0.49615,0.51905,0.47885,,0.47885,0.55015,0.52725,,0.52725,0.54845,0.52235,,0.52235,0.54455,0.51165,,0.51165,0.53585,0.49615,,0.49615,0.52625,0.47885,,0.47885
-7,8.0,O,revpbe,NAO/really_tight,-1.6312112655221375e-18,-1.136858066997677e-18,4.716615710440705e-19,-1.136858066997677e-18,-2.6986800355947505e-19,2.1812502139173244e-18,-2.4653652970222075e-19,2.160850801943097e-18,0.46495,0.44325,,0.44325,0.46265,0.43835,,0.43845,0.45905,0.42965,,0.42965,0.45445,0.41825,,0.41825,0.44935,0.40595,,0.40595,0.46775,0.44325,,0.44325,0.46675,0.43835,,0.43845,0.46425,0.42965,,0.42965,0.46075,0.41825,,0.41825,0.45675,0.40595,,0.40595
-8,9.0,F,revpbe,NAO/really_tight,-1.8899067135996098e-18,-1.6255027102222271e-18,2.6632341096910076e-19,-1.6255027102222271e-18,-6.076556833462254e-19,2.8457650332259932e-18,-5.789961894013247e-19,2.825888682411245e-18,0.40795,0.38625,,0.38615,0.40615,0.38045,,0.38045,0.40375,0.37285,,0.37285,0.40075,0.36455,,0.36455,0.39775,0.35675,,0.35685,0.40795,0.38625,,0.38615,0.40695,0.38045,,0.38045,0.40525,0.37285,,0.37285,0.40295,0.36455,,0.36455,0.40045,0.35675,,0.35685
-9,10.0,Ne,revpbe,NAO/really_tight,-2.1244669730613508e-18,-2.1244669730613508e-18,4.397333953447679e-19,4.397333953447679e-19,2.8354597619064865e-19,3.51051108299069e-18,2.764347476229696e-19,3.490026139618503e-18,2.43105,,,2.43105,2.35115,,,2.35115,0.36035,0.32975,,0.32975,0.35805000000000003,0.32515,,0.32515,0.35555000000000003,0.32125000000000004,,0.32115,2.31425,,,2.43105,2.25675,,,2.35115,0.36035,0.32975,,0.32975,0.35865,0.32515,,0.32515,0.35665,0.32125000000000004,,0.32115
-10,11.0,Na,revpbe,NAO/really_tight,-4.746416195587584e-19,-4.746416195587584e-19,-2.4163226706595204e-19,-2.4163226706595204e-19,-3.191965115838307e-20,8.496351178928668e-19,-3.1168743981043197e-20,8.484134034251904e-19,2.14295,,,2.14295,1.95165,,,1.95165,1.7735500000000002,,,1.7735500000000002,1.6826500000000002,,,1.6826500000000002,0.32115,0.28705,,0.28705,2.14295,,,2.14295,1.94705,,,1.95165,1.65335,,,1.7735500000000002,1.6195500000000005,,,1.6826500000000002,0.32115,0.28705,,0.28705
-11,12.0,Mg,revpbe,NAO/really_tight,-7.476893658053569e-19,-7.476893658053569e-19,-1.7019281372110082e-19,-1.7019281372110082e-19,1.1466642963512955e-19,1.2156553605816553e-18,1.208425694472192e-19,1.2109138747642943e-18,1.4789500000000002,2.17235,,2.17235,1.4207500000000002,1.96975,,1.96975,1.3662500000000002,,,1.3662500000000002,1.31235,,,1.31235,1.27225,,,1.27225,1.4388500000000002,2.17235,,2.17235,1.4059500000000005,1.96975,,1.96975,1.3662500000000002,,,1.3662500000000002,1.3191500000000005,,,1.31235,1.25205,,,1.27225
-12,13.0,Al,revpbe,NAO/really_tight,-1.141398635541024e-18,-4.612233903595584e-19,-3.3105775515590396e-19,-4.612233903595584e-19,-6.7715148927508425e-21,9.495881463062661e-19,-3.6369409292160006e-21,9.426310017879551e-19,1.1739500000000005,1.5833500000000005,,1.5833500000000005,1.1462500000000002,1.48805,,1.48805,1.11735,1.3964500000000002,,1.3964500000000002,1.08845,1.31835,,1.31835,1.06105,1.2570500000000002,,1.06105,1.1460500000000002,1.5833500000000005,,1.5833500000000005,1.1285500000000002,1.48805,,1.48805,1.1079500000000002,1.3964500000000002,,1.3964500000000002,1.08515,1.31835,,1.31835,1.06105,1.2570500000000002,,1.06105
-13,14.0,Si,revpbe,NAO/really_tight,-1.5353978992450558e-18,-7.307751872195712e-19,-4.655412563526144e-19,-7.307751872195712e-19,-1.9492532246051263e-19,1.3202930340717863e-18,-1.9198562011722237e-19,1.3129260623872511e-18,0.97875,1.2528500000000002,,1.2527500000000005,0.96605,1.1864500000000002,,1.1865500000000002,0.95225,1.13555,,1.13555,0.93765,1.09705,,1.09705,0.92315,1.06845,,1.06845,0.96905,1.2528500000000002,,1.2527500000000005,0.96035,1.1864500000000002,,1.1865500000000002,0.94935,1.13555,,1.13555,0.93645,1.09705,,1.09705,0.92275,1.06845,,1.06845
-14,15.0,P,revpbe,NAO/really_tight,-1.00592659136928e-18,-1.00592659136928e-18,-5.902146301001663e-19,-5.902146301001663e-19,-5.167907031713259e-20,1.6853945725041217e-18,-4.7099186121657606e-20,1.680644822980301e-18,0.85165,1.04235,,1.04245,0.8440500000000001,0.99995,,0.99995,0.83555,0.96515,,0.96505,0.82655,0.93795,,0.93785,0.81745,0.91585,,0.91585,0.85195,1.04235,,1.04245,0.84475,0.99995,,0.99995,0.8369500000000001,0.96515,,0.96505,0.82835,0.93795,,0.93785,0.81925,0.91585,,0.91585
-15,16.0,S,revpbe,NAO/really_tight,-1.2260912938931327e-18,-9.49385778421248e-19,6.792347675050559e-19,-9.49385778421248e-19,-3.0458455986490666e-19,1.6354660361975836e-18,-3.0023347914833283e-19,1.6276960900161027e-18,0.75885,0.8964500000000001,,0.8964500000000001,0.75365,0.86885,,0.86885,0.74785,0.84585,,0.84585,0.74155,0.8268500000000001,,0.8268500000000001,0.73495,0.81125,,0.81125,0.75995,0.8964500000000001,,0.8964500000000001,0.7554500000000001,0.86885,,0.86885,0.75015,0.84585,,0.84585,0.7444500000000001,0.8268500000000001,,0.8268500000000001,0.7381500000000001,0.81125,,0.81125
-16,17.0,Cl,revpbe,NAO/really_tight,-1.4352442365022271e-18,-1.2938152996543486e-18,7.67947286998752e-19,-1.2938152996543486e-18,-5.5191532216372295e-19,2.0857699728446198e-18,-5.491780803116161e-19,2.078595054231226e-18,0.68725,0.79235,,0.79225,0.68335,0.7724500000000001,,0.7724500000000001,0.67895,0.75575,,0.75575,0.67415,0.74155,,0.74165,0.66915,0.72985,,0.72985,0.68725,0.79235,,0.79225,0.6839500000000001,0.7724500000000001,,0.7724500000000001,0.68015,0.75575,,0.75575,0.67595,0.74155,,0.74165,0.67135,0.72985,,0.72985
-17,18.0,Ar,revpbe,NAO/really_tight,-1.6387238716970687e-18,-1.6387238716970687e-18,6.966792665523264e-19,6.966792665523264e-19,3.1539533793737605e-19,2.5383985796469964e-18,3.1507604336342404e-19,2.5286560800736703e-18,2.52385,,,2.52385,2.47875,,,2.47875,0.62285,0.68445,,0.68445,0.62055,0.67805,,0.67805,0.61815,0.67295,,0.67305,2.49815,,,2.52385,2.46315,,,2.47875,0.62285,0.68445,,0.68445,0.62075,0.67805,,0.67805,0.61855,0.67295,,0.67305
-18,19.0,K,revpbe,NAO/really_tight,-3.9520089616963203e-19,-3.9520089616963203e-19,-2.5422217095219837e-19,-2.5422217095219837e-19,-2.623098463804878e-20,7.037775482509749e-19,-2.4051875431449598e-20,7.018318665648193e-19,2.64375,,,2.64375,2.42225,,,2.42225,2.23155,,,2.23155,2.15445,,,2.15445,0.57055,0.6123500000000001,,0.6122500000000001,2.64375,,,2.64375,2.41175,,,2.42225,2.13015,,,2.23155,2.09315,,,2.15445,0.57055,0.6123500000000001,,0.6122500000000001
-19,20.0,Ca,revpbe,NAO/really_tight,-5.900768429107775e-19,-5.900768429107775e-19,-2.9074218484671356e-19,-2.9074218484671356e-19,1.696224580706917e-19,9.637001754999014e-19,2.010395202013632e-19,9.582378042511679e-19,2.00925,,0.68095,2.02325,1.9459500000000003,,0.68965,2.02395,1.82345,,,1.82345,1.7383500000000005,,,1.7383500000000005,1.66145,,,1.66145,2.00465,,2.02325,2.02325,1.95105,,2.02395,2.02395,1.82345,,,1.82345,1.7384500000000005,,,1.7383500000000005,1.61915,,,1.66145
-20,21.0,Sc,revpbe,NAO/really_tight,-6.11454685562112e-19,-5.232981213558335e-19,-4.117497784858752e-19,-5.232981213558335e-19,1.3244933770494107e-19,1.1063480258913606e-18,1.5235097487187199e-19,8.587762818085248e-19,1.85085,,0.62665,0.62665,1.7613500000000002,,0.59985,0.59985,1.6527500000000002,,0.58015,0.58015,1.6216500000000005,,0.5881500000000001,0.5881500000000001,1.5560500000000002,,0.57375,1.5560500000000002,1.9118500000000005,,0.62665,0.62665,1.81675,,0.59985,0.59985,1.6904500000000002,,0.58015,0.58015,1.59905,,0.5881500000000001,0.5881500000000001,1.55615,,0.57375,1.5560500000000002
-21,22.0,Ti,revpbe,NAO/really_tight,-6.422260897411968e-19,-3.4852468467586563e-19,-2.945233216718016e-19,-3.4852468467586563e-19,2.221948205201722e-20,1.0433139435778953e-18,7.860278501644799e-21,1.0657534685665728e-18,1.73365,,0.54845,0.54845,1.63725,,0.53145,0.53145,1.60055,,0.54135,0.54135,1.5085500000000005,,0.5256500000000001,0.5256500000000001,1.4630500000000002,,0.52115,0.52095,1.83685,,0.54845,0.54845,1.7302500000000005,,0.53145,0.53145,1.60265,,0.54135,0.54135,1.51005,,0.5256500000000001,0.5256500000000001,1.4726500000000002,,0.52095,0.52095
-22,23.0,V,revpbe,NAO/really_tight,-6.730615809851135e-19,-4.608212440277377e-19,-2.74236561299232e-19,-4.608212440277377e-19,3.86940329868253e-20,1.1342196041418177e-18,-7.130647268532481e-20,1.218344769931565e-18,1.6426500000000002,,0.49135,0.49125,1.5516500000000002,,0.48255,0.48255,1.50985,,0.48795,0.48795,1.42555,,0.47805,0.47815,1.4004500000000002,,0.47885,0.47885,1.7767500000000005,,0.49135,0.49125,1.67565,,0.48255,0.48255,1.5395500000000002,,0.48795,0.48795,1.44955,,0.47805,0.47815,1.4345500000000002,,0.47885,0.47885
-23,24.0,Cr,revpbe,NAO/really_tight,-5.721196473448511e-19,-5.721196473448511e-19,-2.605203272485632e-19,-2.605203272485632e-19,4.8813441406377544e-20,1.1919341332287979e-18,4.7623097876659195e-20,1.230655895085792e-18,1.5639500000000002,,0.44685,0.44685,1.50195,,0.44615,0.44615,1.4343500000000002,,0.44505,0.44505,1.3702500000000002,,0.44125,0.44125,1.3375500000000002,,0.44065,0.44065,1.72195,,0.44685,0.44685,1.6436500000000005,,0.44615,0.44615,1.4863500000000005,,0.44505,0.44505,1.4199500000000005,,0.44135,0.44125,1.3879500000000002,,0.44065,0.44065
-24,25.0,Mn,revpbe,NAO/really_tight,-6.899020594463424e-19,-6.899020594463424e-19,-5.613530204530753e-19,-5.613530204530753e-19,2.4898785832876476e-19,1.155080401966738e-18,2.6747537595945603e-19,1.0963983007926143e-18,1.4522500000000005,,0.41135,0.41135,1.3825500000000002,,0.40655,0.40655,1.30815,,0.40215,0.40205,1.28055,,0.40285,0.40285,1.23165,,0.40095,0.40095,1.5255500000000002,,0.41135,0.41135,1.46995,,0.40655,0.40655,1.40365,,0.40215,0.40205,1.3577500000000002,,0.40275,0.40285,1.2667500000000005,,0.40095,0.40095
-25,26.0,Fe,revpbe,NAO/really_tight,-8.521993467801408e-19,-7.032129428119488e-19,-1.5951911307333122e-19,-7.032129428119488e-19,2.6409726666774365e-20,1.2380390453903016e-18,4.16710117303872e-20,1.128829559950848e-18,1.4470500000000002,,0.38005,0.38005,1.34515,,0.37865,0.37875,1.26865,,0.37745,0.37745,1.2428500000000002,,0.38125,0.38125,1.18525,,0.37845,0.37845,1.5313500000000002,,0.38005,0.38005,1.43745,,0.37865,0.37875,1.3504500000000002,,0.37735,0.37745,1.31035,,0.38125,0.38125,1.23405,,0.37845,0.37845
-26,27.0,Co,revpbe,NAO/really_tight,-8.017147614587329e-19,-6.2896327167421435e-19,-3.65440465438272e-20,-6.2896327167421435e-19,-7.091227795799232e-20,1.2874082850701728e-18,-1.193958039586368e-19,1.34358531420288e-18,1.40765,,0.35675,0.35675,1.3035500000000002,,0.35535,0.35525,1.2610500000000002,,0.35725,0.35735,1.19995,,0.35735,0.35735,1.1829500000000002,,0.35955000000000004,0.35955000000000004,1.4601500000000005,,0.35675,0.35675,1.36265,,0.35525,0.35525,1.31215,,0.35725,0.35735,1.2469500000000002,,0.35735,0.35735,1.21365,,0.35955000000000004,0.35955000000000004
-27,28.0,Ni,revpbe,NAO/really_tight,-7.660695359991744e-19,-5.963509665578303e-19,2.23647834497472e-20,-5.963509665578303e-19,-1.0032426731790531e-19,1.297958248013899e-18,-1.8688428975659518e-19,1.3400412995176704e-18,1.37675,,0.33575,0.33575,1.2807500000000005,,0.33545,1.2807500000000005,1.24965,,0.33805,0.33805,1.1868500000000002,,0.33825,0.33825,1.15515,,0.33925,0.33915,1.4004500000000002,,0.33575,0.33575,1.31085,,0.33545,1.2807500000000005,1.27625,,0.33805,0.33805,1.2103500000000005,,0.33825,0.33825,1.16785,,0.33925,0.33915
-28,29.0,Cu,revpbe,NAO/really_tight,-7.594445356721664e-19,-7.594445356721664e-19,-6.247319232186817e-19,-6.247319232186817e-19,-1.43355885886286e-19,1.352671385994911e-18,-1.690841074995072e-19,1.3478519105440704e-18,1.35915,,0.31975000000000003,0.31975000000000003,1.2571500000000002,,0.31945,0.31945,1.1988500000000002,,0.32015,1.1988500000000002,1.1601500000000002,,0.31935,1.1601500000000002,1.1339500000000002,,0.31825000000000003,0.31825000000000003,1.35915,,0.31975000000000003,0.31975000000000003,1.2650500000000002,,1.2571500000000002,0.31945,1.21345,,0.32015,1.1988500000000002,1.1661500000000002,,0.31935,1.1601500000000002,1.1339500000000002,,0.31825000000000003,0.31825000000000003
-29,30.0,Zn,revpbe,NAO/really_tight,-9.40067519194675e-19,-9.40067519194675e-19,-1.02314999004288e-19,-1.02314999004288e-19,2.3770827376230326e-19,1.5237725857899884e-18,2.433289721073792e-19,1.5179630132575106e-18,1.1747500000000002,1.84675,0.30005,1.84675,1.1403500000000002,1.7163500000000005,0.30005,1.7163500000000005,1.1101500000000002,,0.29995,1.1101500000000002,1.07695,,0.29985,1.07695,1.05225,,0.29985,1.05225,1.1548500000000002,1.84675,0.30005,1.84675,1.13285,1.7163500000000005,0.30005,1.7163500000000005,1.1101500000000002,,0.29995,1.1101500000000002,1.08095,,0.29985,1.07695,1.0572500000000002,,0.29985,1.05225
-30,31.0,Ga,revpbe,NAO/really_tight,-1.3287523630475135e-18,-4.324867504888896e-19,-3.0489581311486078e-19,-4.324867504888896e-19,1.7486429612394048e-20,9.28530341479018e-19,2.17607628637056e-20,9.19913739481632e-19,1.0479500000000002,1.5777500000000002,0.28265,1.5777500000000002,1.0297500000000002,1.4441500000000005,0.28265,1.4441500000000005,1.01035,1.3417500000000002,0.28265,1.3417500000000002,0.99095,1.2714500000000002,0.28255,1.2714500000000002,0.97355,1.2231500000000002,0.28235,0.97355,1.0271500000000002,1.5777500000000002,0.28265,1.5777500000000002,1.01635,1.4441500000000005,0.28265,1.4441500000000005,1.0032500000000002,1.3417500000000002,0.28265,1.3417500000000002,0.98855,1.2714500000000002,0.28255,1.2714500000000002,0.97355,1.2231500000000002,0.28235,0.97355
-31,32.0,Ge,revpbe,NAO/really_tight,-1.6950980582765373e-18,-6.948944417967552e-19,-4.417409226506304e-19,-6.948944417967552e-19,-1.7499242058029364e-19,1.2648198922363393e-18,-1.726201113016128e-19,1.257692625561792e-18,0.94385,1.2917500000000002,0.26685000000000003,1.2917500000000002,0.93555,1.22185,0.26685000000000003,1.22185,0.92665,1.16785,0.26685000000000003,1.16785,0.91755,1.12745,0.26685000000000003,1.12745,0.90885,1.0975500000000002,0.26675,1.0975500000000002,0.93615,1.2917500000000002,0.26685000000000003,1.2917500000000002,0.93045,1.22185,0.26685000000000003,1.22185,0.92365,1.16785,0.26685000000000003,1.16785,0.91605,1.12745,0.26685000000000003,1.12745,0.90805,1.0975500000000002,0.26675,1.0975500000000002
-32,33.0,As,revpbe,NAO/really_tight,-9.423602339390399e-19,-9.423602339390399e-19,-5.603324339456257e-19,-5.603324339456257e-19,-6.019227920868917e-20,1.577752639850374e-18,-5.3903630230195205e-20,1.5732781610906303e-18,0.87185,1.1219500000000002,0.25265,1.1219500000000002,0.86655,1.0795500000000002,0.25265,1.0795500000000002,0.85995,1.0459500000000002,0.25265,1.0458500000000002,0.85195,1.02075,0.25265,1.02075,0.84355,1.0011500000000002,0.25255,1.0011500000000002,0.86845,1.1219500000000002,0.25265,1.1219500000000002,0.86255,1.0795500000000002,0.25265,1.0795500000000002,0.8560500000000001,1.0459500000000002,0.25265,1.0458500000000002,0.84935,1.02075,0.25265,1.02075,0.8419500000000001,1.0011500000000002,0.25255,1.0011500000000002
-33,34.0,Se,revpbe,NAO/really_tight,-1.132665170781043e-18,-8.849814826183294e-19,8.090959891507584e-19,-8.849814826183294e-19,-3.003185867678826e-19,1.5132300072801105e-18,-2.957425780802304e-19,1.504805938847501e-18,0.81055,1.00615,0.23975,1.00615,0.80665,0.97835,0.23985,0.97835,0.8018500000000001,0.95545,0.23985,0.95545,0.79645,0.93695,0.23985,0.93685,0.7905500000000001,0.92195,0.23985,0.92195,0.81015,1.00615,0.23975,1.00615,0.80605,0.97835,0.23985,0.97835,0.80115,0.95545,0.23985,0.95545,0.79555,0.93695,0.23985,0.93685,0.7897500000000001,0.92195,0.23985,0.92195
-34,35.0,Br,revpbe,NAO/really_tight,-1.307199883144512e-18,-1.1851124224629312e-18,9.07617033916992e-19,-1.1851124224629312e-18,-5.25827791612287e-19,1.8902932659445588e-18,-5.233590040674241e-19,1.8839610361598207e-18,0.7595500000000001,0.92035,0.22825,0.92045,0.7565500000000001,0.90005,0.22825,0.90005,0.75285,0.88305,0.22825,0.88295,0.74855,0.86885,0.22825,0.86885,0.74405,0.8572500000000001,0.22825,0.8572500000000001,0.7595500000000001,0.92035,0.22825,0.92045,0.7565500000000001,0.90005,0.22825,0.90005,0.75295,0.88305,0.22825,0.88295,0.74875,0.86885,0.22825,0.86885,0.74415,0.8572500000000001,0.22825,0.8572500000000001
-35,36.0,Kr,revpbe,NAO/really_tight,-1.474257237218707e-18,-1.474257237218707e-18,6.981997321654657e-19,6.981997321654657e-19,3.074919528723619e-19,2.250587950236721e-18,3.0907749409514883e-19,2.2449682788883395e-18,2.60665,,,2.60665,2.55335,,,2.55335,0.71035,0.8229500000000001,0.21775,0.8229500000000001,0.7080500000000001,0.81435,0.21775,0.81435,0.70565,0.80725,0.21775,0.80715,2.58505,,,2.60665,2.54385,,,2.55335,0.71035,0.8229500000000001,0.21775,0.8229500000000001,0.7081500000000001,0.81435,0.21775,0.81435,0.70585,0.80725,0.21775,0.80715
-36,37.0,Rb,revpbe,NAO/really_tight,-3.7492695321002883e-19,-3.7492695321002883e-19,-2.592065424195072e-19,-2.592065424195072e-19,-2.6409470316168022e-20,6.731706972239532e-19,-2.3286035006707202e-20,6.69237185391264e-19,2.80945,,,2.80945,2.55265,,,2.55265,2.33885,,,2.33885,2.25765,,,2.25765,0.66835,0.75675,0.20815,0.75675,2.80945,,,2.80945,2.53805,,,2.55265,2.24465,,,2.33885,2.20245,,,2.25765,0.66835,0.75675,0.20815,0.75675
-37,38.0,Sr,revpbe,NAO/really_tight,-5.557678327529664e-19,-5.557678327529664e-19,-1.6754281359029758e-19,-1.6754281359029758e-19,1.3648902257834232e-19,9.012373140172151e-19,1.3655030903754242e-19,8.951136475682686e-19,2.19085,,2.12965,2.26615,2.08695,,1.1706500000000002,2.26575,1.98275,,,1.98275,1.89075,,,1.89075,1.81205,,,1.81205,2.17285,,2.12965,2.26615,2.07165,,1.1706500000000002,2.26575,1.98275,,,1.98275,1.8915500000000005,,,1.89075,1.77625,,,1.81205
-38,39.0,Y,revpbe,NAO/really_tight,-5.797363950001343e-19,-3.9493813920382076e-19,-3.05390885690688e-19,-3.9493813920382076e-19,1.2789820760926541e-19,1.002688904841095e-18,1.3686113130197758e-19,9.888441842383103e-19,1.9640500000000003,,1.03665,1.03665,1.8793500000000003,,0.97755,0.97755,1.7889500000000005,,0.93725,0.93725,1.7041500000000005,,0.90875,0.90875,1.64535,,0.89285,1.64535,2.02325,,1.03665,1.03665,1.9297500000000003,,0.97755,0.97755,1.82275,,0.93725,0.93725,1.71795,,0.90875,0.90875,1.6455500000000003,,0.89285,1.64535
-39,40.0,Zr,revpbe,NAO/really_tight,-6.656547184671553e-19,-4.2756005737992968e-19,-3.2735832933847683e-19,-4.2756005737992968e-19,-7.049948837945562e-21,1.0357751578357677e-18,-2.79724016225472e-20,1.0259505947760384e-18,1.8250500000000005,,0.88515,0.88515,1.74015,,0.85975,0.85975,1.7019500000000003,,0.86555,0.86555,1.6275500000000005,,0.84375,0.84375,1.57245,,0.8288500000000001,0.8288500000000001,1.9298500000000005,,0.88515,0.88515,1.8289500000000003,,0.85975,0.85975,1.70185,,0.86555,0.86555,1.6285500000000002,,0.84375,0.84375,1.5733500000000002,,0.8288500000000001,0.8288500000000001
-40,41.0,Nb,revpbe,NAO/really_tight,-7.044161774541696e-19,-5.840831001723647e-19,-2.975578441915968e-19,-5.840831001723647e-19,7.561937191742065e-21,1.1441359543007155e-18,1.0322823967814399e-20,1.2005542007342014e-18,1.7693500000000002,,0.8319500000000001,0.8318500000000001,1.67725,,0.8089500000000001,0.80905,1.5977500000000002,,0.7895500000000001,0.7895500000000001,1.5392500000000002,,0.77515,0.77515,1.52205,,0.77305,0.77295,1.7644500000000003,,0.8319500000000001,0.8318500000000001,1.68565,,0.8089500000000001,0.80905,1.6098500000000002,,0.7895500000000001,0.7895500000000001,1.5537500000000002,,0.77515,0.77515,1.5436500000000002,,0.77295,0.77295
-41,42.0,Mo,revpbe,NAO/really_tight,-7.273369161913343e-19,-7.273369161913343e-19,-2.7381679102458243e-19,-2.7381679102458243e-19,1.2351195587475834e-20,1.1943399664445522e-18,1.50172014667584e-20,1.1922260866592831e-18,1.6346500000000002,,0.73565,0.73565,1.5777500000000002,,0.7332500000000001,0.7332500000000001,1.52405,,0.73005,0.73005,1.4844500000000005,,0.72465,0.72465,1.45355,,0.7191500000000001,0.7191500000000001,1.8391500000000005,,0.73565,0.73565,1.7344500000000005,,0.7332500000000001,0.7332500000000001,1.5556500000000002,,0.73005,0.73005,1.5194500000000002,,0.72465,0.72465,1.48415,,0.7191500000000001,0.7191500000000001
-42,43.0,Tc,revpbe,NAO/really_tight,-7.788693250227456e-19,-4.971970620263807e-19,-5.574453116749441e-20,-4.971970620263807e-19,-3.2759961715415284e-20,1.0962794994029086e-18,-3.8924881002335997e-20,1.072511449553107e-18,1.5778500000000002,,0.68425,0.68425,1.4866500000000002,,0.67855,0.67865,1.4526500000000002,,0.67905,0.67905,1.40725,,0.67625,0.67625,1.3619500000000002,,0.67105,0.67115,1.72795,,0.68415,0.68425,1.62105,,0.67865,0.67865,1.5529500000000005,,0.67905,0.67905,1.4774500000000002,,0.67625,0.67625,1.3826500000000002,,0.67105,0.67115
-43,44.0,Ru,revpbe,NAO/really_tight,-7.427963184054335e-19,-5.931305915500223e-19,-4.902083676064511e-19,-5.931305915500223e-19,-7.973860006677022e-20,1.2313783004961803e-18,-7.317461062517759e-20,1.335543989743085e-18,1.5295500000000002,,0.64285,0.64285,1.4754500000000002,,0.64265,0.64265,1.42785,,0.64185,0.64185,1.3736500000000005,,0.63705,0.63715,1.3679500000000002,,0.63775,0.63775,1.6276500000000005,,0.64285,0.64285,1.5515500000000002,,0.64265,0.64265,1.4911500000000002,,0.64185,0.64185,1.4208500000000002,,0.63705,0.63715,1.3987500000000002,,0.63775,0.63775
-44,45.0,Rh,revpbe,NAO/really_tight,-8.185472290368576e-19,-6.453439254452737e-19,-5.12400115981152e-19,-6.453439254452737e-19,-1.0221393370118846e-19,1.2525369013024048e-18,-6.912751248103681e-20,1.2322997282987328e-18,1.52615,,0.60995,0.60995,1.5208500000000005,,0.61085,0.61085,1.41555,,0.60955,0.60955,1.37705,,0.60785,0.60785,1.3240500000000002,,0.60375,0.60375,1.58075,,0.60995,0.60995,1.4733500000000002,,0.61085,0.61085,1.4508500000000002,,0.60955,0.60955,1.3985500000000002,,0.60785,0.60785,1.34265,,0.60375,0.60375
-45,46.0,Pd,revpbe,NAO/really_tight,-6.369805634846977e-19,-6.369805634846977e-19,-5.167820690390399e-19,-5.167820690390399e-19,-7.383619741524077e-20,1.4113331283161877e-18,-8.94991882145088e-20,1.3973415441839614e-18,1.5701500000000002,,0.58385,0.58385,1.4871500000000002,,0.58235,1.4871500000000002,1.4243500000000002,,0.58075,0.58075,1.34315,,0.57715,0.57715,1.28415,,0.5740500000000001,0.5740500000000001,1.5711500000000005,,1.5701500000000002,0.58385,1.49185,,0.58235,1.4871500000000002,1.4243500000000002,,0.58075,0.58075,1.3499500000000002,,0.57715,0.57715,1.2931500000000002,,0.5740500000000001,0.5740500000000001
-46,47.0,Ag,revpbe,NAO/really_tight,-7.355144256638976e-19,-7.355144256638976e-19,-6.067026297048192e-19,-6.067026297048192e-19,-1.3627811524792189e-19,1.2659544095218919e-18,-1.31506657035264e-19,1.261384040496115e-18,1.4587500000000002,,0.5497500000000001,1.4587500000000002,1.3804500000000002,,0.5498500000000001,1.3804500000000002,1.3199500000000002,,0.5498500000000001,1.3199500000000002,1.27995,,0.54845,1.27995,1.25035,,0.54695,0.54695,1.4587500000000002,,0.5497500000000001,1.4587500000000002,1.38505,,0.5498500000000001,1.3804500000000002,1.3298500000000002,,0.5498500000000001,1.3199500000000002,1.28425,,0.54845,1.27995,1.25035,,0.54695,0.54695
-47,48.0,Cd,revpbe,NAO/really_tight,-8.839480786979137e-19,-8.839480786979137e-19,-1.1572201296714239e-19,-1.1572201296714239e-19,2.2428365828944654e-19,1.4296929829068846e-18,2.2935318544414084e-19,1.4244055116625153e-18,1.3034500000000002,1.95275,0.51975,1.95275,1.26795,1.83965,0.5196500000000001,1.83965,1.2371500000000002,,0.51935,1.2371500000000002,1.2045500000000002,,0.51905,1.2045500000000002,1.1789500000000002,,0.5185500000000001,1.1789500000000002,1.28245,1.95275,0.51975,1.95275,1.25995,1.83965,0.5196500000000001,1.83965,1.2371500000000002,,0.51935,1.2371500000000002,1.20765,,0.51905,1.2045500000000002,1.1823500000000002,,0.5185500000000001,1.1789500000000002
-48,49.0,In,revpbe,NAO/really_tight,-1.2180707977294079e-18,-4.104952741917889e-19,-2.9816506913087997e-19,-4.104952741917889e-19,1.0974941897629517e-20,8.664172703947429e-19,1.39597648970304e-20,8.58652914208723e-19,1.17995,1.6991500000000002,0.49335,1.6991500000000002,1.16315,1.59915,0.49335,1.59915,1.1463500000000002,1.5137500000000002,0.49325,1.5137500000000002,1.1306500000000002,1.4469500000000002,0.49305,1.4469500000000002,1.11705,1.39505,0.49275,1.11705,1.16385,1.6991500000000002,0.49335,1.6991500000000002,1.15305,1.59915,0.49335,1.59915,1.14125,1.5137500000000002,0.49325,1.5137500000000002,1.12895,1.4469500000000002,0.49305,1.4469500000000002,1.11705,1.39505,0.49275,1.11705
-49,50.0,Sn,revpbe,NAO/really_tight,-1.530525680141203e-18,-6.465455579108736e-19,-4.2721078287659523e-19,-6.465455579108736e-19,-1.7191246194240315e-19,1.1584910722935786e-18,-1.7049402292581122e-19,1.15348705814496e-18,1.0955500000000002,1.4762500000000005,0.46985,1.4762500000000005,1.08435,1.4058500000000005,0.46985,1.4058500000000005,1.07225,1.35285,0.46975,1.35285,1.0598500000000002,1.3137500000000002,0.46965,1.3137500000000002,1.0476500000000002,1.28475,0.46945,1.28475,1.0795500000000002,1.4762500000000005,0.46985,1.4762500000000005,1.07255,1.4058500000000005,0.46985,1.4058500000000005,1.06425,1.35285,0.46975,1.35285,1.05485,1.3137500000000002,0.46965,1.3137500000000002,1.0451500000000002,1.28475,0.46945,1.28475
-50,51.0,Sb,revpbe,NAO/really_tight,-8.68187467279104e-19,-8.68187467279104e-19,-5.437595189800704e-19,-5.437595189800704e-19,-7.607517515523395e-20,1.4279161049472998e-18,-7.063035415134721e-20,1.425898740273101e-18,1.02255,1.32505,0.44855,1.32505,1.01595,1.27655,0.44865,1.27645,1.00835,1.23615,0.44865,1.23615,0.99965,1.20535,0.44855,1.20545,0.99095,1.1805500000000002,0.44845,1.1805500000000002,1.01635,1.32505,0.44855,1.32505,1.0089500000000002,1.27655,0.44865,1.27645,1.00175,1.23615,0.44865,1.23615,0.99505,1.20535,0.44855,1.20545,0.98795,1.1805500000000002,0.44845,1.1805500000000002
-51,52.0,Te,revpbe,NAO/really_tight,-1.0262870518664063e-18,-8.166390366814848e-19,7.525183261404481e-19,-8.166390366814848e-19,-2.934668944810362e-19,1.373430468022137e-18,-2.9002761407383677e-19,1.365937280239661e-18,0.96205,1.2005500000000002,0.42935,1.2005500000000002,0.95765,1.1723500000000002,0.42935,1.1721500000000002,0.95245,1.1480500000000002,0.42945,1.1480500000000002,0.94665,1.12735,0.42945,1.12745,0.94045,1.1101500000000002,0.42935,1.1101500000000002,0.96075,1.2005500000000002,0.42935,1.2005500000000002,0.95565,1.1723500000000002,0.42935,1.1721500000000002,0.94995,1.1480500000000002,0.42945,1.1480500000000002,0.94375,1.12735,0.42945,1.12745,0.93755,1.1101500000000002,0.42935,1.1101500000000002
-52,53.0,I,revpbe,NAO/really_tight,-1.1721219744214848e-18,-1.0701113889751488e-18,7.620929336263487e-19,-1.0701113889751488e-18,-4.9361215979177795e-19,1.6804632322885098e-18,-4.924017474003264e-19,1.675782216936173e-18,0.91155,1.11515,0.41195,1.11515,0.90815,1.0933500000000005,0.41205,1.0933500000000005,0.90415,1.07485,0.41205,1.07495,0.8996500000000001,1.0596500000000002,0.41205,1.0597500000000002,0.89475,1.0470500000000005,0.41205,1.0470500000000005,0.91155,1.11515,0.41195,1.11515,0.90785,1.0933500000000005,0.41205,1.0933500000000005,0.90355,1.07485,0.41205,1.07495,0.89875,1.0596500000000002,0.41205,1.0597500000000002,0.8935500000000001,1.0470500000000005,0.41205,1.0470500000000005
-53,54.0,Xe,revpbe,NAO/really_tight,-1.311085161449952e-18,-1.311085161449952e-18,2.375883732750528e-19,2.375883732750528e-19,3.1281304899678734e-19,1.9770004579217573e-18,3.1595563832824323e-19,1.973328845891424e-18,2.80645,,,2.80645,2.72785,,,2.72785,0.86155,1.0135500000000002,0.39615,1.0135500000000002,0.85955,1.00465,0.39615,1.00465,0.85755,0.99745,0.39615,0.99735,2.78285,,,2.80645,2.72475,,,2.72785,0.86155,1.0135500000000002,0.39615,1.0135500000000002,0.85965,1.00465,0.39615,1.00465,0.85755,0.99745,0.39615,0.99735
-54,55.0,Cs,revpbe,NAO/really_tight,-3.4313496252349444e-19,-3.4313496252349444e-19,-2.4775578611064963e-19,-2.4775578611064963e-19,-2.1383386194208154e-20,6.212637715930631e-19,-1.8102993638419198e-20,6.159648127496641e-19,3.06295,,,3.06295,2.80485,,,2.80485,2.55275,,,2.55275,2.45105,,,2.45105,0.81845,0.94275,0.38155,0.94275,3.06295,,,3.06295,2.77575,,,2.80485,2.44615,,,2.55275,2.38785,,,2.45105,0.81845,0.94275,0.38155,0.94275
-55,56.0,Ba,revpbe,NAO/really_tight,-5.053537432028737e-19,-5.053537432028737e-19,-2.9464668927160324e-19,-2.9464668927160324e-19,1.637849724100785e-19,8.21448979178112e-19,1.692475295148288e-19,8.155687826987904e-19,2.62065,,,1.26635,2.38365,,,1.26645,2.22335,,,2.22335,2.14505,,,2.14505,2.08545,,,2.08545,2.75775,,,1.26635,2.43425,,,1.26645,2.22335,,,2.22335,2.14855,,,2.14505,2.05605,,,2.08545
-56,57.0,La,revpbe,NAO/really_tight,-5.139269903007745e-19,-3.873101763121921e-19,1.0089226616501759e-19,-3.873101763121921e-19,9.918242327764737e-20,8.929640552595481e-19,1.0588785286867203e-19,9.044623481506368e-19,2.22265,,1.28405,1.28405,2.14595,,1.23185,1.23185,2.06565,,1.19195,1.19195,1.98715,,1.1606500000000002,0.39765,1.9498500000000003,,1.14915,1.9498500000000003,2.22265,,1.28405,1.28405,2.14595,,1.23185,1.23185,2.06565,,1.19195,1.19195,1.98715,,1.1606500000000002,0.39765,1.9498500000000003,,1.14915,1.9498500000000003
-57,58.0,Ce,revpbe,NAO/really_tight,-5.235801044410943e-19,-4.0804394396196474e-19,-3.2894288201644797e-19,-4.0804394396196474e-19,6.790713455624254e-20,8.695662364010552e-19,7.453325639961599e-20,9.79945695286387e-19,2.12685,,1.2794500000000002,1.2795500000000002,2.08245,,1.2211500000000002,1.2211500000000002,2.03375,,1.1770500000000002,0.38015,1.97915,,1.14345,0.38065,1.9359500000000005,,1.1361500000000002,0.38115,2.16495,,1.2794500000000002,1.2795500000000002,2.11715,,1.2211500000000002,1.2211500000000002,2.06165,,0.38015,0.38015,1.99925,,0.38065,0.38065,1.93675,,0.38115,0.38115
-58,59.0,Pr,revpbe,NAO/really_tight,-4.784147455007424e-19,-3.142124701648128e-19,-2.323508579016576e-19,-3.142124701648128e-19,1.4359737075754696e-19,8.213977415642235e-19,1.5130154918524802e-19,9.305057291217408e-19,2.18255,,,0.36275,2.17335,,,1.2787500000000005,2.03325,,,0.36455,1.95695,,,0.36435,1.89215,,,0.36515,2.25285,,,0.36275,2.11005,,,1.2787500000000005,2.08125,,,0.36455,1.99105,,,0.36435,1.89095,,,0.36515
-59,60.0,Nd,revpbe,NAO/really_tight,-4.789114202531904e-19,-3.556559728150464e-19,-2.7345309693166083e-19,-3.556559728150464e-19,1.9831202279456135e-19,8.321329818311787e-19,2.1314716892474877e-19,8.304642187423679e-19,2.10875,,,0.34915,2.06675,,,0.34985,2.00695,,,0.34985,1.95965,,,0.35005000000000003,1.89795,,,0.35015,2.15465,,,0.34915,2.11345,,,0.34985,2.05235,,,0.34985,1.99705,,,0.35005000000000003,1.91475,,,0.35015
-60,61.0,Pm,revpbe,NAO/really_tight,-4.876673154858624e-19,-4.592703370588031e-19,-2.6520028515792e-19,-4.592703370588031e-19,2.1263142828116143e-19,8.316911656083968e-19,2.42345235662208e-19,8.125582928283071e-19,2.15385,,,0.33635000000000004,2.08485,,,0.33695,1.9721500000000003,,,0.33615,1.91935,,,0.33685000000000004,1.84235,,,0.33685000000000004,2.23595,,,0.33635000000000004,2.16385,,,0.33695,2.04135,,,0.33615,1.9740500000000003,,,0.33685000000000004,1.86705,,,0.33685000000000004
-61,62.0,Sm,revpbe,NAO/really_tight,-5.268533512773888e-19,-4.802300116121088e-19,-2.336197817853312e-19,-4.802300116121088e-19,2.272802893385038e-19,8.265603071409067e-19,2.5825324733013123e-19,8.066542719806594e-19,2.13685,,,0.32455,2.06655,,,0.32495,1.9498500000000003,,,0.32415,1.89855,,,0.32485,1.84885,,,1.10255,2.22285,,,0.32455,2.15275,,,0.32495,2.02895,,,0.32415,1.96255,,,0.32485,1.81465,,,1.10255
-62,63.0,Eu,revpbe,NAO/really_tight,-5.0090610090353285e-19,-5.0090610090353285e-19,-2.3843912906069765e-19,-2.3843912906069765e-19,2.187164470068349e-19,8.637339289697575e-19,2.5499442008342403e-19,8.588499819330817e-19,2.11675,,,0.31315,2.02245,,,0.31295,1.91515,,,0.31285,1.84595,,,0.31285,1.78435,,,0.31275000000000003,2.30255,,,0.31315,2.13235,,,0.31295,1.9902500000000003,,,0.31285,1.90205,,,0.31285,1.8010500000000005,,,0.31275000000000003
-63,64.0,Gd,revpbe,NAO/really_tight,-5.290082788323647e-19,-3.0453532337518078e-19,-1.6745629605277439e-19,-3.0453532337518078e-19,1.9381064348470053e-19,8.838156267462716e-19,2.0508501616888319e-19,1.0392070041365376e-18,1.89435,,1.15735,0.30015000000000003,1.8614500000000005,,1.1000500000000002,0.30055,1.82615,,1.05825,0.30115000000000003,1.77005,,1.0108500000000002,0.30105,1.7549500000000002,,1.0113500000000002,0.30185,1.94895,,1.15735,0.30015000000000003,1.91635,,1.1000500000000002,0.30055,1.87885,,1.05825,0.30115000000000003,1.82215,,1.0108500000000002,0.30105,1.79825,,1.0113500000000002,0.30185
-64,65.0,Tb,revpbe,NAO/really_tight,-5.3851399272357115e-19,-2.2787437642314243e-19,-1.4043718951960322e-19,-2.2787437642314243e-19,2.160489190749338e-19,8.792828928723118e-19,2.2458831217388163e-19,9.90331004142413e-19,2.01805,,,0.29235,1.92905,,,0.29265,1.8531500000000003,,,0.29295,1.77015,,,0.29255000000000003,1.7342500000000003,,,0.29295,2.13355,,,0.29235,2.00795,,,0.29265,1.8957500000000005,,,0.29295,1.7969500000000005,,,0.29255000000000003,1.7571500000000002,,,0.29295
-65,66.0,Dy,revpbe,NAO/really_tight,-5.400488779262977e-19,-1.8047237892015358e-19,-1.5189115018170238e-19,-1.8047237892015358e-19,2.749532629647693e-19,7.489358592131545e-19,2.6808900960522245e-19,9.832766204810304e-19,2.02175,,,0.28435,1.92895,,,0.28455,1.84985,,,0.28485,1.7594500000000002,,,0.28435,1.73155,,,0.28615,2.11315,,,0.28435,1.98785,,,0.28455,1.8774500000000005,,,0.28485,1.7794500000000002,,,0.28435,1.7266500000000002,,,0.28615
-66,67.0,Ho,revpbe,NAO/really_tight,-5.514675907027392e-19,-2.6160980735070716e-19,-1.240533313953024e-19,-2.6160980735070716e-19,3.2330314021719606e-19,7.766130117358475e-19,2.954301536391744e-19,9.785501994496705e-19,2.05045,,,0.27615,1.9256500000000003,,,0.27695000000000003,1.8253500000000005,,,0.27695000000000003,1.7349500000000002,,,0.27665,1.69135,,,0.27785,2.05905,,,0.27615,1.96515,,,0.27695000000000003,1.84695,,,0.27695000000000003,1.75205,,,0.27665,1.6960500000000005,,,0.27785
-67,68.0,Er,revpbe,NAO/really_tight,-5.634823131821184e-19,-3.3380709023719677e-19,-9.840088151967359e-20,-3.3380709023719677e-19,4.2000597084412873e-19,9.83449943951076e-19,3.526775264769792e-19,1.044122482009152e-18,2.04015,,,0.26975,1.95245,,,0.26995,1.80575,,,0.26945,1.7329500000000002,,,0.26935000000000003,1.69975,,,0.26945,2.03845,,,0.26975,1.95445,,,0.26995,1.81585,,,0.26945,1.7426500000000005,,,0.26935000000000003,1.7042500000000005,,,0.26945
-68,69.0,Tm,revpbe,NAO/really_tight,-5.16806101688352e-19,-3.9507913074645115e-19,-7.297113419433601e-20,-3.9507913074645115e-19,3.7436689633764893e-19,9.548357744682e-19,3.6488290797423365e-19,9.908212701883777e-19,2.02905,,,0.26275,1.92465,,,0.26275,1.7833500000000002,,,0.26245,1.7244500000000005,,,1.7244500000000005,1.6742500000000002,,,0.26255,2.02905,,,0.26275,1.92415,,,0.26275,1.7878500000000002,,,0.26245,1.71775,,,1.7244500000000005,1.6719500000000005,,,0.26255
-69,70.0,Yb,revpbe,NAO/really_tight,-4.465538612195135e-19,-4.465538612195135e-19,-5.900816494406401e-20,-5.900816494406401e-20,2.6460385888951547e-19,9.860096934715004e-19,2.775098081355264e-19,1.0046176130700863e-18,1.95115,,,2.14355,1.82805,,,2.14305,1.7606500000000005,,,0.25585,1.6941500000000005,,,1.6941500000000005,1.63935,,,1.63935,1.89225,,,2.14355,1.84795,,,2.14305,1.7606500000000005,,,0.25585,1.69125,,,1.6941500000000005,1.63475,,,1.63935
-70,71.0,Lu,revpbe,NAO/really_tight,-6.627147243679872e-19,-2.6980333858947838e-19,-1.8473416873148159e-19,-2.6980333858947838e-19,2.111922090328358e-19,8.503545685648112e-19,2.2083921888120964e-19,8.3264798547651835e-19,1.7788500000000005,,1.0975500000000002,1.0975500000000002,1.6982500000000005,,1.0173500000000002,1.0173500000000002,1.6300500000000002,,0.97115,0.97115,1.57655,,0.94135,0.94135,1.53665,,0.92205,1.53665,1.8252500000000005,,1.0975500000000002,1.0975500000000002,1.7342500000000003,,1.0173500000000002,1.0173500000000002,1.65135,,0.97115,0.97115,1.58475,,0.94135,0.94135,1.53665,,0.92205,1.53665
-71,72.0,Hf,revpbe,NAO/really_tight,-7.047942911366784e-19,-4.704855734044031e-19,-2.913349901964096e-19,-4.704855734044031e-19,8.676981623500717e-20,1.0952599382748129e-18,9.25593455602368e-20,1.0829159845285823e-18,1.65915,,0.94885,0.94865,1.5871500000000005,,0.91445,0.91445,1.53035,,0.8904500000000001,0.8904500000000001,1.48625,,0.8724500000000001,0.8724500000000001,1.4522500000000005,,0.85895,0.85895,1.7695500000000002,,0.94885,0.94865,1.65905,,0.91445,0.91445,1.5717500000000002,,0.8904500000000001,0.8904500000000001,1.50815,,0.8724500000000001,0.8724500000000001,1.4626500000000002,,0.85895,0.85895
-72,73.0,Ta,revpbe,NAO/really_tight,-7.280402717278654e-19,-6.581148752896704e-19,-3.780079388518272e-19,-6.581148752896704e-19,-4.933221979364104e-20,1.1701669824831334e-18,-4.52646938908416e-20,1.134997939940928e-18,1.5714500000000002,,0.86645,0.86645,1.50645,,0.84775,0.84785,1.45155,,0.83255,0.83255,1.42785,,0.83375,0.83365,1.3885500000000002,,0.82035,0.82035,1.6902500000000005,,0.86645,0.86645,1.5972500000000005,,0.84775,0.84785,1.5128500000000005,,0.83255,0.83255,1.4383500000000002,,0.83375,0.83365,1.3959500000000002,,0.82035,0.82035
-73,74.0,W,revpbe,NAO/really_tight,-6.425160837095617e-19,-6.425160837095617e-19,-4.1950911986040965e-19,-4.1950911986040965e-19,-6.256483680418e-20,1.3228004691530127e-18,-5.729223378318721e-20,1.3149079548671807e-18,1.4988500000000002,,0.8077500000000001,0.8078500000000001,1.45555,,0.8038500000000001,0.8038500000000001,1.4147500000000002,,0.79915,0.79925,1.3701500000000002,,0.7885500000000001,0.7885500000000001,1.33475,,0.7795500000000001,0.7795500000000001,1.6440500000000002,,0.8077500000000001,0.8078500000000001,1.56685,,0.8038500000000001,0.8038500000000001,1.44155,,0.79915,0.79925,1.3906500000000002,,0.7885500000000001,0.7885500000000001,1.34865,,0.7795500000000001,0.7795500000000001
-74,75.0,Re,revpbe,NAO/really_tight,-7.510795715349696e-19,-7.510795715349696e-19,-5.2514543099961605e-19,-5.2514543099961605e-19,1.0774004914556941e-19,1.2181874201566061e-18,1.1621067683648642e-19,1.21032427376784e-18,1.44975,,0.76225,0.76225,1.3846500000000002,,0.75505,0.75515,1.33505,,0.74885,0.74885,1.3095500000000002,,0.74695,0.74685,1.2873500000000002,,0.74455,0.74455,1.55835,,0.76225,0.76225,1.4849500000000002,,0.75505,0.75515,1.4199500000000005,,0.74885,0.74885,1.37315,,0.74685,0.74685,1.30685,,0.74455,0.74455
-75,76.0,Os,revpbe,NAO/really_tight,-8.387026109265217e-19,-7.476957745118402e-19,-6.935021503132799e-20,-7.476957745118402e-19,-8.802680392523752e-20,1.327619031352171e-18,-8.0084798390688e-20,1.2981636070031998e-18,1.40155,,0.72755,0.72765,1.34045,,0.7212500000000001,0.7212500000000001,1.2932500000000002,,0.71545,0.71545,1.27255,,0.71475,0.71475,1.24845,,0.71175,0.71185,1.47405,,0.72755,0.72765,1.40755,,0.7212500000000001,0.7212500000000001,1.3504500000000002,,0.71555,0.71545,1.31865,,0.71475,0.71475,1.28645,,0.71175,0.71185
-76,77.0,Ir,revpbe,NAO/really_tight,-9.99213471328128e-19,-8.027994350310143e-19,1.0260339079603199e-20,-8.027994350310143e-19,-2.491349717904445e-19,1.4462873830548534e-18,-2.592177576558528e-19,1.4301557235545661e-18,1.36485,,0.6980500000000001,0.6980500000000001,1.3036500000000002,,0.6918500000000001,0.6918500000000001,1.2767500000000005,,0.69155,0.69155,1.24585,,0.68865,0.68865,1.2127500000000002,,0.68315,0.68315,1.4086500000000002,,0.6980500000000001,0.6980500000000001,1.3457500000000002,,0.6918500000000001,0.6918500000000001,1.31055,,0.69155,0.69155,1.27645,,0.68865,0.68865,1.2391500000000002,,0.68315,0.68315
-77,78.0,Pt,revpbe,NAO/really_tight,-9.034017072276671e-19,-8.505667288035456e-19,-7.865629771558273e-19,-8.505667288035456e-19,-2.803894482344006e-19,1.5192923872660596e-18,-2.783878009237248e-19,1.4246778816880512e-18,1.3278500000000002,,0.6708500000000001,1.3278500000000002,1.2917500000000002,,0.6707500000000001,1.2917500000000002,1.2533500000000002,,0.66795,0.6686500000000001,1.24375,,0.6687500000000001,0.6687500000000001,1.2064500000000002,,0.66445,0.66445,1.3481500000000002,,0.6708500000000001,1.3278500000000002,1.3092500000000002,,0.6707500000000001,1.2917500000000002,1.2728500000000005,,0.66795,0.6686500000000001,1.2487500000000002,,0.6687500000000001,0.6687500000000001,1.21355,,0.66445,0.66445
-78,79.0,Au,revpbe,NAO/really_tight,-9.551664316690944e-19,-9.551664316690944e-19,-8.36904968757984e-19,-8.36904968757984e-19,-3.2129469967723843e-19,1.5168677652894308e-18,-3.181650398883264e-19,1.5129594156707518e-18,1.3013500000000002,,0.64595,1.3013500000000002,1.2595500000000002,,0.64515,1.2595500000000002,1.2245500000000002,,0.64425,1.2245500000000002,1.19795,,0.64265,1.19795,1.1762500000000002,,0.64105,0.64095,1.3013500000000002,,0.64595,1.3013500000000002,1.2612500000000002,,0.64515,1.2595500000000002,1.2292500000000002,,0.64425,1.2245500000000002,1.2002500000000005,,0.64265,1.19795,1.1762500000000002,,0.64105,0.64095
-79,80.0,Hg,revpbe,NAO/really_tight,-1.072248692587296e-18,-1.072248692587296e-18,-1.0580774403763198e-19,-1.0580774403763198e-19,2.547762837408451e-19,1.6674506421528446e-18,2.6169952924147203e-19,1.664030251422605e-18,1.2105500000000002,1.95295,0.61665,1.95295,1.18765,1.82145,0.6163500000000001,1.82145,1.16705,,0.61585,1.16705,1.1420500000000002,,0.61515,1.1420500000000002,1.1218500000000002,,0.6142500000000001,1.1218500000000002,1.1950500000000002,1.95295,0.61665,1.95295,1.18135,1.82145,0.6163500000000001,1.82145,1.16705,,0.61585,1.16705,1.1438500000000005,,0.61515,1.1420500000000002,1.12525,,0.6142500000000001,1.1218500000000002
-80,81.0,Tl,revpbe,NAO/really_tight,-1.435116062372563e-18,-3.7672779973180793e-19,-2.724357147774528e-19,-3.7672779973180793e-19,3.8902706868218465e-20,8.292631150213929e-19,4.19481882857856e-20,8.207037587684543e-19,1.12085,1.7349500000000002,0.59125,1.7349500000000002,1.11085,1.6282500000000002,0.5911500000000001,1.6282500000000002,1.10065,1.54015,0.59085,1.54015,1.09055,1.47395,0.59035,1.47395,1.0817500000000002,1.4225500000000002,0.58975,1.0817500000000002,1.10935,1.7349500000000002,0.59125,1.7349500000000002,1.10325,1.6282500000000002,0.5911500000000001,1.6282500000000002,1.09645,1.54015,0.59085,1.54015,1.08915,1.47395,0.59035,1.47395,1.0817500000000002,1.4225500000000002,0.58975,1.0817500000000002
-81,82.0,Pb,revpbe,NAO/really_tight,-1.7864621800776574e-18,-6.080180167104961e-19,-4.032245966865984e-19,-6.080180167104961e-19,-1.4377359416797234e-19,1.1039877794118013e-18,-1.4314486800875522e-19,1.0992485730010176e-18,1.0558500000000002,1.52015,0.56835,1.52015,1.0496500000000002,1.45565,0.56825,1.45555,1.0430500000000005,1.4019500000000005,0.56805,1.4019500000000005,1.03625,1.35855,0.5678500000000001,1.35855,1.0294500000000002,1.32435,0.56745,1.32435,1.04615,1.52015,0.56835,1.52015,1.04225,1.45565,0.56825,1.45555,1.0377500000000002,1.4019500000000005,0.56805,1.4019500000000005,1.03285,1.35855,0.5678500000000001,1.35855,1.0275500000000002,1.32435,0.56745,1.32435
-82,83.0,Bi,revpbe,NAO/really_tight,-8.154245868029184e-19,-8.154245868029184e-19,-5.123472441526656e-19,-5.123472441526656e-19,-6.58242248273909e-20,1.3532635024407715e-18,-5.87069557393536e-20,1.3509521223053184e-18,0.99935,1.38305,0.54715,1.38295,0.99645,1.33445,0.54725,1.33455,0.99285,1.29645,0.54725,1.29655,0.98825,1.2689500000000002,0.54715,1.2690500000000002,0.98365,1.2475500000000002,0.54695,1.2475500000000002,0.99545,1.38305,0.54715,1.38295,0.99185,1.33445,0.54725,1.33455,0.98835,1.29645,0.54725,1.29655,0.98495,1.2689500000000002,0.54715,1.2690500000000002,0.98125,1.2475500000000002,0.54695,1.2475500000000002
-83,84.0,Po,revpbe,NAO/really_tight,-9.651848420789568e-19,-7.66729632766944e-19,7.370941718120063e-19,-7.66729632766944e-19,-2.6654824442252925e-19,1.3016530996213976e-18,-2.6325203838702716e-19,1.2933362488447295e-18,0.95405,1.27395,0.52825,1.27395,0.95165,1.24375,0.52825,1.24385,0.94855,1.21785,0.52835,1.21795,0.94495,1.1961500000000005,0.52825,1.1961500000000005,0.94075,1.17795,0.52825,1.17785,0.95205,1.27395,0.52825,1.27395,0.94875,1.24375,0.52825,1.24385,0.94475,1.21785,0.52835,1.21795,0.94055,1.1961500000000005,0.52825,1.1961500000000005,0.93635,1.17795,0.52825,1.17785
-84,85.0,At,revpbe,NAO/really_tight,-1.0990563118065218e-18,-1.003276591238477e-18,7.637479820756351e-19,-1.003276591238477e-18,-4.555889036490191e-19,1.5808135822845916e-18,-4.54849931762016e-19,1.576519364394509e-18,0.91285,1.1945500000000002,0.51095,1.1946500000000002,0.91095,1.1709500000000002,0.51095,1.17105,0.90845,1.15115,0.51095,1.15105,0.90555,1.1345500000000002,0.51095,1.1345500000000002,0.90235,1.12085,0.51095,1.12075,0.91285,1.1945500000000002,0.51095,1.1946500000000002,0.91025,1.1709500000000002,0.51095,1.17105,0.90715,1.15115,0.51095,1.15105,0.90375,1.1345500000000002,0.51095,1.1345500000000002,0.89985,1.12085,0.51095,1.12075
-85,86.0,Rn,revpbe,NAO/really_tight,-1.225458434127917e-18,-1.225458434127917e-18,2.8555113259532163e-19,2.8555113259532163e-19,2.795638786903862e-19,1.8452921509529914e-18,2.82519814428768e-19,1.843150393274804e-18,2.72145,,,2.72145,2.64845,,,2.64845,0.87265,1.0943500000000002,0.4950500000000001,1.0943500000000002,0.87105,1.0818500000000002,0.4950500000000001,1.0818500000000002,0.8694500000000001,1.0713500000000002,0.49495,1.0713500000000002,2.70995,,,2.72145,2.65385,,,2.64845,0.87265,1.0943500000000002,0.4950500000000001,1.0943500000000002,0.87095,1.0818500000000002,0.4950500000000001,1.0818500000000002,0.8691500000000001,1.0713500000000002,0.49495,1.0713500000000002
-86,87.0,Fr,revpbe,NAO/really_tight,-3.5733345173702407e-19,-3.5733345173702407e-19,-2.6756189349697925e-19,-2.6756189349697925e-19,-2.893306670575995e-20,6.48702440142376e-19,-2.50452249363456e-20,6.4272596884688645e-19,2.94825,,,2.94825,2.65285,,,2.65285,2.42985,,,2.42985,2.34955,,,2.34955,0.83675,1.0257500000000002,0.48025,1.0258500000000002,2.94825,,,2.94825,2.63675,,,2.65285,2.36875,,,2.42985,2.30965,,,2.34955,0.83675,1.0257500000000002,0.48025,1.0258500000000002
-87,88.0,Ra,revpbe,NAO/really_tight,-5.123664702721152e-19,-5.123664702721152e-19,-1.74004391901984e-19,-1.74004391901984e-19,1.579518798980971e-19,8.342943821535599e-19,1.708176626032128e-19,8.284438740235394e-19,2.40245,,,2.65245,2.28415,,,2.65225,2.17995,,,2.17995,2.10935,,,2.10935,2.05825,,,2.05825,2.35985,,,2.65245,2.27405,,,2.65225,2.17995,,,2.17995,2.11475,,,2.10935,2.03965,,,2.05825
-88,89.0,Ac,revpbe,NAO/really_tight,-6.1053022965191045e-19,-3.398841461598912e-19,-5.378667133687679e-20,-3.398841461598912e-19,8.100720350348256e-20,8.15711424487024e-19,8.806203578565119e-20,8.0298528751902715e-19,2.18585,,1.56235,1.56235,2.08605,,1.46795,1.46795,2.00095,,1.4001500000000002,1.4001500000000002,1.93345,,1.3504500000000002,1.3504500000000002,1.8816500000000005,,1.3134500000000002,1.8816500000000005,2.18585,,1.56235,1.56235,2.08585,,1.46795,1.46795,2.00095,,1.4001500000000002,1.4001500000000002,1.93345,,1.3504500000000002,1.3504500000000002,1.8816500000000005,,1.3134500000000002,1.8816500000000005
-89,90.0,Th,revpbe,NAO/really_tight,-6.352806540900289e-19,-3.929113857785089e-19,8.73779063685696e-20,-3.929113857785089e-19,9.350632808966375e-20,9.138738700769969e-19,7.051659961127039e-20,8.792601099054528e-19,2.01345,,1.3779500000000002,1.3779500000000002,1.9560500000000005,,1.34105,1.34105,1.90485,,1.3131500000000005,1.3131500000000005,1.8514500000000005,,1.2830500000000002,1.2830500000000002,1.80755,,1.25995,0.61715,2.01345,,1.3779500000000002,1.3779500000000002,1.95585,,1.34105,1.34105,1.90485,,1.3131500000000005,1.3131500000000005,1.8513500000000005,,1.2830500000000002,1.2830500000000002,1.80755,,1.25995,0.61715
-90,91.0,Pa,revpbe,NAO/really_tight,-5.5047103684460165e-19,-3.704040086095104e-19,-2.3446893539435516e-19,-3.704040086095104e-19,4.044529859471466e-20,8.825474719473779e-19,7.776965317363201e-20,8.277116793078337e-19,1.97185,,1.3743500000000002,1.3743500000000002,1.9803500000000005,,1.37875,1.37885,1.88085,,1.29815,0.58945,1.84005,,1.2689500000000002,0.59225,1.7814500000000002,,1.2305500000000005,0.58975,2.03465,,1.3743500000000002,1.3743500000000002,1.92415,,1.37875,1.37885,1.9279500000000005,,0.58945,0.58945,1.87615,,0.59225,0.59225,1.80755,,1.2305500000000005,0.58975
-91,92.0,U,revpbe,NAO/really_tight,-5.215068878937791e-19,-2.764539737424192e-19,-1.423517905814592e-19,-2.764539737424192e-19,3.334961077160271e-20,8.698162720811889e-19,1.710387629768832e-19,9.500314555994306e-19,1.94775,,1.4182500000000002,0.48325,1.91435,,1.34685,0.56635,1.88005,,1.30865,0.5689500000000001,1.81545,,1.2465500000000005,0.56605,1.7886500000000003,,1.2364500000000005,0.56925,1.98535,,0.5638500000000001,0.48325,1.96515,,0.56635,0.56635,1.92865,,0.5689500000000001,0.5689500000000001,1.85845,,0.56605,0.56605,1.82885,,0.56925,0.56925
-92,93.0,Np,revpbe,NAO/really_tight,-4.927109674881409e-19,-1.9322570482172163e-19,-5.736753608436481e-20,-1.9322570482172163e-19,2.6907912271929523e-19,8.735054439958774e-19,2.6214653651867516e-19,9.640697271508799e-19,1.93495,,1.4221500000000002,0.54495,1.90525,,1.37295,0.54715,1.87195,,1.32235,0.54935,1.80025,,1.23995,0.54515,1.7798500000000002,,1.23615,0.54915,1.98695,,0.5448500000000001,0.54495,1.95845,,0.54715,0.54715,1.92655,,0.54935,0.54935,1.8513500000000005,,0.54515,0.54515,1.83065,,0.54905,0.54915
-93,94.0,Pu,revpbe,NAO/really_tight,-5.2116241992030725e-19,-4.865025330825408e-19,-2.1220829342495998e-19,-4.865025330825408e-19,2.349436763303539e-19,8.77861650034833e-19,2.8279378663092477e-19,8.516065414304448e-19,2.03075,,,0.52305,1.95065,,,0.52385,1.83385,,,0.52575,1.79425,,,0.52575,1.73995,,,0.52905,2.18485,,,0.52305,2.07755,,,0.52385,1.9135500000000003,,,0.52575,1.85985,,,0.52575,1.76605,,,0.52905
-94,95.0,Am,revpbe,NAO/really_tight,-5.284907757838464e-19,-5.284907757838464e-19,-1.9778870383776e-19,-1.9778870383776e-19,2.832990650762464e-19,9.144874876904465e-19,2.9173072782174723e-19,9.101516773310976e-19,1.9156500000000003,,,0.50505,1.93835,,,1.56215,1.79645,,,0.5044500000000001,1.74595,,,0.50435,1.6922500000000005,,,0.50435,1.9885500000000005,,,0.50505,1.8593500000000005,,,1.56215,1.87675,,,0.5044500000000001,1.81955,,,0.50435,1.74775,,,0.50435
-95,96.0,Cm,revpbe,NAO/really_tight,-5.39557009703712e-19,-1.775403957040896e-19,-4.2747674419564797e-20,-1.775403957040896e-19,2.649127104547098e-19,8.75702412604971e-19,2.673247713571008e-19,9.980855389870849e-19,1.80805,,1.31455,0.48585,1.7837500000000002,,1.2749500000000002,0.48735,1.75975,,1.24025,0.48915,1.6887500000000002,,1.1499500000000002,0.48695,1.6738500000000005,,1.14505,0.48895,1.86635,,1.31455,0.48585,1.8410500000000003,,1.2749500000000002,0.48735,1.81425,,1.24025,0.48915,1.74805,,1.1499500000000002,0.48695,1.7267500000000002,,1.14505,0.48895
-96,97.0,Bk,revpbe,NAO/really_tight,-5.598373613697984e-19,-2.9246452471407364e-19,-1.264085310278784e-19,-2.9246452471407364e-19,2.307490497802283e-19,9.53947896221783e-19,3.527768614274688e-19,1.0104303098503487e-18,1.9279500000000005,,,0.48185,1.85425,,,0.47425,1.7554500000000002,,,0.47335,1.67165,,,0.47185,1.6399500000000002,,,0.47335,1.99935,,,0.48185,1.92715,,,0.47425,1.8149500000000005,,,0.47335,1.7170500000000002,,,0.47185,1.6737500000000003,,,0.47335
-97,98.0,Cf,revpbe,NAO/really_tight,-5.728037767619328e-19,-4.2424355177487356e-19,-9.246321496298881e-20,-4.2424355177487356e-19,1.9346667222328078e-19,9.731377103705874e-19,4.244534369121985e-19,9.699577262323199e-19,1.93025,,,0.46285,1.8896500000000005,,,0.46325,1.7389500000000002,,,0.45995,1.6787500000000002,,,0.45985,1.6326500000000002,,,0.45985,2.00135,,,0.46285,1.94845,,,0.46325,1.7774500000000002,,,0.45995,1.7089500000000002,,,0.45985,1.6520500000000002,,,0.45985
-98,99.0,Es,revpbe,NAO/really_tight,-5.843090070758975e-19,-5.843090070758975e-19,-4.500225736035456e-19,-4.500225736035456e-19,3.179954334478476e-19,9.759077775920819e-19,4.559490249238847e-19,1.0377730560609214e-18,1.99705,,,0.45055,1.89595,,,0.45075,1.7186500000000002,,,0.44775,1.65915,,,0.44775,1.6103500000000002,,,0.44795,1.9621500000000005,,,0.45055,1.93435,,,0.45075,1.7472500000000002,,,0.44775,1.6783500000000002,,,0.44775,1.62475,,,0.44795
-99,100.0,Fm,revpbe,NAO/really_tight,-5.99101903815744e-19,-5.808242729256575e-19,-5.292197661463104e-19,-5.808242729256575e-19,3.243263703278957e-19,1.0240201321770277e-18,3.006019797711168e-19,9.839815781941826e-19,2.01045,,,0.43895,1.8755500000000005,,,0.43815,1.7060500000000005,,,0.43655,1.6644500000000002,,,0.43705,1.61465,,,0.43755,2.02165,,,0.43895,1.89495,,,0.43815,1.7249500000000002,,,0.43655,1.67755,,,0.43705,1.6240500000000002,,,0.43755
-100,101.0,Md,revpbe,NAO/really_tight,-5.713826460992831e-19,-5.397236360722752e-19,5.9288545852704e-20,-5.397236360722752e-19,2.0379238010338857e-19,9.55840787830534e-19,1.8906805649074558e-19,9.174720223115328e-19,2.09875,,,0.42845,1.85805,,,0.42715,1.71355,,,1.71355,1.6699500000000005,,,1.6699500000000005,1.62485,,,0.42725,2.09875,,,0.42845,1.86445,,,0.42715,1.7203500000000005,,,1.71355,1.66505,,,1.6699500000000005,1.6239500000000002,,,0.42725
-101,102.0,No,revpbe,NAO/really_tight,-6.19505623081632e-19,-6.19505623081632e-19,2.69918695306176e-20,2.69918695306176e-20,3.761547011598862e-19,1.0427260248920477e-18,3.783604177084033e-19,1.0369110850389312e-18,1.8131500000000005,,,2.18275,1.7286500000000002,,,2.18235,1.6597500000000005,,,1.6597500000000005,1.6004500000000002,,,1.6004500000000002,1.55645,,,1.55645,1.8131500000000005,,,2.18275,1.7286500000000002,,,2.18235,1.6597500000000005,,,1.6597500000000005,1.6040500000000002,,,1.6004500000000002,1.5553500000000002,,,1.55645
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/.gitkeep b/3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/.gitkeep
deleted file mode 100644
index e69de29b..00000000
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/Atomic_features.csv b/3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/Atomic_features.csv
deleted file mode 100644
index 2637a77b..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/lda2015/Atomic_features.csv
+++ /dev/null
@@ -1,35 +0,0 @@
-,atomic_number,atomic_element_symbol,period,IP,EA,E_HOMO,E_LUMO,r_s,r_p,r_d
-0,3,Li,2.0,-5.32910013199,-0.698099970818,-2.8740000724799994,-0.9779999852179999,1.64999997616,2.0,6.92999982834
-1,4,Be,2.0,-9.459400177000001,0.630500018597,-5.599999904630001,-2.0980000495900004,1.08000004292,1.21000003815,2.88000011444
-2,5,B,2.0,-8.18999958038,-0.107400000095,-3.71499991417,2.24799990654,0.8100000023839999,0.829999983311,1.9500000476800001
-3,6,C,2.0,-10.851699829100001,-0.87239998579,-5.415999889369999,1.99199998379,0.6399999856949999,0.629999995232,1.62999999523
-4,7,N,2.0,-13.5852003098,-1.86749994755,-7.2389998436,3.0569999218,0.540000021458,0.509999990463,1.53999996185
-5,8,O,2.0,-16.433200836199997,-3.00589990616,-9.19699954987,2.54099988937,0.460000008345,0.430000007153,2.22000002861
-6,9,F,2.0,-19.4043006897,-4.27349996567,-11.2939996719,1.25100004673,0.409999996424,0.37000000476800005,1.42999994755
-7,11,Na,3.0,-5.223100185390001,-0.715699970722,-2.8190000057200004,-0.717999994755,1.71000003815,2.59999990463,6.57000017166
-8,12,Mg,3.0,-8.037099838260001,0.692499995232,-4.78200006485,-1.3580000400499999,1.33000004292,1.89999997616,3.17000007629
-9,13,Al,3.0,-5.78049993515,-0.3125,-2.7839999198900003,0.6949999928470001,1.09000003338,1.38999998569,1.94000005722
-10,14,Si,3.0,-7.75769996643,-0.992999970913,-4.16300010681,0.439999997616,0.9399999976160001,1.12999999523,1.88999998569
-11,15,P,3.0,-9.75059986115,-1.9199999570800002,-5.59600019455,0.18299999833099997,0.829999983311,0.97000002861,1.76999998093
-12,16,S,3.0,-11.795100212100001,-2.8448998928099996,-7.105999946589999,0.64200001955,0.7400000095370001,0.850000023842,2.36999988556
-13,17,Cl,3.0,-13.9018001556,-3.9707999229400004,-8.699999809269999,0.574000000954,0.6800000071529999,0.7599999904629999,1.6699999570800002
-14,19,K,4.0,-4.43319988251,-0.621299982071,-2.4260001182599997,-0.6970000267030001,2.13000011444,2.4400000572200002,1.78999996185
-15,20,Ca,4.0,-6.4279999733,0.303900003433,-3.8640000820199996,-2.132999897,1.7599999904599997,2.31999993324,0.6800000071529999
-16,29,Cu,4.0,-8.38879966736,-1.6384999752,-4.855999946590001,-0.64099997282,1.20000004768,1.67999994755,2.57999992371
-17,30,Zn,4.0,-10.1354999542,1.08070003986,-6.21700000763,-1.1940000057200002,1.10000002384,1.5499999523199999,2.25
-18,31,Ga,4.0,-5.81820011139,-0.10809999704399999,-2.73200011253,0.129999995232,0.9900000095370001,1.33000004292,2.16000008583
-19,32,Ge,4.0,-7.566999912260001,-0.9490000009540001,-4.04600000381,2.17499995232,0.920000016689,1.15999996662,2.36999988556
-20,33,As,4.0,-9.26189994812,-1.8392000198400003,-5.34100008011,0.0640000030398,0.850000023842,1.03999996185,2.0199999809299998
-21,34,Se,4.0,-10.9460000992,-2.7509999275200006,-6.65399980545,1.31599998474,0.800000011921,0.949999988079,2.18000006676
-22,35,Br,4.0,-12.649600029,-3.73930001259,-8.001000404360001,0.7080000042919999,0.75,0.879999995232,1.87000000477
-23,37,Rb,5.0,-4.28889989853,-0.590399980545,-2.3599998951,-0.704999983311,2.24000000954,3.20000004768,1.96000003815
-24,38,Sr,5.0,-6.03159999847,0.34310001134900003,-3.64100003242,-1.3789999485,1.90999996662,2.54999995232,1.20000004768
-25,47,Ag,5.0,-8.0580997467,-1.6665999889399998,-4.71000003815,-0.47900000214599997,1.32000005245,1.87999999523,2.97000002861
-26,48,Cd,5.0,-9.5813999176,0.838699996471,-5.952000141139999,-1.30900001526,1.23000001907,1.7400000095400003,2.59999990463
-27,49,In,5.0,-5.53739976883,-0.256300002337,-2.6970000267,0.36800000071500005,1.12999999523,1.5,3.1099998951
-28,50,Sn,5.0,-7.04279994965,-1.03919994831,-3.86599993706,0.008000000379979999,1.05999994278,1.34000003338,2.02999997139
-29,51,Sb,5.0,-8.46829986572,-1.84669995308,-4.99100017548,0.104999996722,1.0,1.23000001907,2.0599999427799998
-30,52,Te,5.0,-9.86670017242,-2.66599988937,-6.10900020599,0.09899999946360001,0.9399999976160001,1.1399999856899998,1.8300000429199998
-31,53,I,5.0,-11.2571001053,-3.5134999752,-7.2360000610399995,0.212999999523,0.899999976158,1.07000005245,1.7200000286099997
-32,55,Cs,6.0,-4.0061998367300005,-0.569599986076,-2.22000002861,-0.547999978065,2.46000003815,3.16000008583,1.9700000286099997
-33,56,Ba,6.0,-5.515699863430001,0.277999997139,-3.3459999561299996,-2.1289999484999997,2.15000009537,2.63000011444,1.35000002384
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/data/pymat/periodic_table.json b/3rdparty/atomic-features-package/atomicfeaturespackage/data/pymat/periodic_table.json
deleted file mode 100644
index 616d8b9a..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/data/pymat/periodic_table.json
+++ /dev/null
@@ -1,10020 +0,0 @@
-{
- "Ac": {
- "Atomic mass": 227.0,
- "Atomic no": 89,
- "Atomic orbitals": {
- "1s": -3443.110367,
- "2p": -572.7627,
- "2s": -592.622878,
- "3d": -119.541743,
- "3p": -137.654394,
- "3s": -147.320716,
- "4d": -23.57061,
- "4f": -12.278225,
- "4p": -31.761846,
- "4s": -36.15826,
- "5d": -3.222752,
- "5p": -6.06511,
- "5s": -7.713078,
- "6d": -0.137786,
- "6p": -0.744524,
- "6s": -1.19698,
- "7s": -0.126551
- },
- "Atomic radius": 1.95,
- "Atomic radius calculated": "no data",
- "Boiling point": "3573 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "10070 kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].6d<sup>1</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.26
- },
- "Liquid range": "2250 K",
- "Melting point": "1323 K",
- "Mendeleev no": 48,
- "Mineral hardness": "no data",
- "Molar volume": "22.55 cm<sup>3</sup>",
- "Name": "Actinium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.12
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "12 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.1,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.878,
- "iupac_ordering": 32,
- "IUPAC ordering": 32
- },
- "Ag": {
- "Atomic mass": 107.8682,
- "Atomic no": 47,
- "Atomic orbitals": {
- "1s": -900.324578,
- "2p": -120.913351,
- "2s": -129.859807,
- "3d": -13.367803,
- "3p": -20.06763,
- "3s": -23.678437,
- "4d": -0.298706,
- "4p": -2.086602,
- "4s": -3.22309,
- "5s": -0.157407
- },
- "Atomic radius": 1.6,
- "Atomic radius calculated": 1.65,
- "Boiling point": "2435 K",
- "Brinell hardness": "24.5 MN m<sup>-2</sup>",
- "Bulk modulus": "100 GPa",
- "Coefficient of linear thermal expansion": "18.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "no data K",
- "Density of solid": "10490 kg m<sup>-3</sup>",
- "Electrical resistivity": "1.63 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>1</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3
- ],
- "Ionic radii": {
- "1": 1.29,
- "2": 1.08,
- "3": 0.89
- },
- "Liquid range": "1200.07 K",
- "Melting point": "1234.93 K",
- "Mendeleev no": 71,
- "Mineral hardness": "2.5",
- "Molar volume": "10.27 cm<sup>3</sup>",
- "Name": "Silver",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "0.37",
- "Reflectivity": "97 %",
- "Refractive index": "no data",
- "Rigidity modulus": "30 GPa",
- "Shannon radii": {
- "1": {
- "II": {
- "": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- }
- },
- "IV": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- },
- "IVSQ": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.02
- }
- },
- "V": {
- "": {
- "crystal_radius": 1.23,
- "ionic_radius": 1.09
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.29,
- "ionic_radius": 1.15
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.36,
- "ionic_radius": 1.22
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.42,
- "ionic_radius": 1.28
- }
- }
- },
- "2": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.93,
- "ionic_radius": 0.79
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.08,
- "ionic_radius": 0.94
- }
- }
- },
- "3": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.89,
- "ionic_radius": 0.75
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "430 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.72,
- "Velocity of sound": "2600 m s<sup>-1</sup>",
- "Vickers hardness": "251 MN m<sup>-2</sup>",
- "X": 1.93,
- "Youngs modulus": "83 GPa",
- "Metallic radius": 1.445,
- "iupac_ordering": 72,
- "IUPAC ordering": 72
- },
- "Al": {
- "Atomic mass": 26.9815386,
- "Atomic no": 13,
- "Atomic orbitals": {
- "1s": -55.156044,
- "2p": -2.564018,
- "2s": -3.934827,
- "3p": -0.102545,
- "3s": -0.286883
- },
- "Atomic radius": 1.25,
- "Atomic radius calculated": 1.18,
- "Boiling point": "2792 K",
- "Brinell hardness": "245 MN m<sup>-2</sup>",
- "Bulk modulus": "76 GPa",
- "Coefficient of linear thermal expansion": "23.1 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2700 kg m<sup>-3</sup>",
- "Electrical resistivity": "2.7 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>1</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 0.675
- },
- "Liquid range": "1858.53 K",
- "Melting point": "933.47 K",
- "Mendeleev no": 80,
- "Mineral hardness": "2.75",
- "Molar volume": "10.00 cm<sup>3</sup>",
- "Name": "Aluminum",
- "Oxidation states": [
- 1,
- 3
- ],
- "Poissons ratio": "0.35",
- "Reflectivity": "71 %",
- "Refractive index": "no data",
- "Rigidity modulus": "26 GPa",
- "Shannon radii": {
- "3": {
- "IV": {
- "": {
- "crystal_radius": 0.53,
- "ionic_radius": 0.39
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.62,
- "ionic_radius": 0.48
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.675,
- "ionic_radius": 0.535
- }
- }
- }
- },
- "Superconduction temperature": "1.175 K",
- "Thermal conductivity": "235 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.84,
- "Velocity of sound": "5100 m s<sup>-1</sup>",
- "Vickers hardness": "167 MN m<sup>-2</sup>",
- "X": 1.61,
- "Youngs modulus": "70 GPa",
- "NMR Quadrupole Moment": {
- "Al-27": 146.6
- },
- "Metallic radius": 1.43,
- "iupac_ordering": 80,
- "IUPAC ordering": 80
- },
- "Am": {
- "Atomic mass": 243.0,
- "Atomic no": 95,
- "Atomic orbitals": "no data",
- "Atomic radius": 1.75,
- "Atomic radius calculated": "no data",
- "Boiling point": "2880 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>7</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "2": 1.4,
- "3": 1.115,
- "4": 0.99
- },
- "Liquid range": "1431 K",
- "Melting point": "1449 K",
- "Mendeleev no": 42,
- "Mineral hardness": "no data",
- "Molar volume": "17.63 cm<sup>3</sup>",
- "Name": "Americium",
- "Oxidation states": [
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "VII": {
- "": {
- "crystal_radius": 1.35,
- "ionic_radius": 1.21
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.4,
- "ionic_radius": 1.26
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.45,
- "ionic_radius": 1.31
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.115,
- "ionic_radius": 0.975
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.23,
- "ionic_radius": 1.09
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.99,
- "ionic_radius": 0.85
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- }
- }
- },
- "Superconduction temperature": "0.6 K",
- "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.73,
- "iupac_ordering": 26,
- "IUPAC ordering": 26
- },
- "Ar": {
- "Atomic mass": 39.948,
- "Atomic no": 18,
- "Atomic orbitals": {
- "1s": -113.800134,
- "2p": -8.443439,
- "2s": -10.794172,
- "3p": -0.38233,
- "3s": -0.883384
- },
- "Atomic radius": 0.71,
- "Atomic radius calculated": 0.71,
- "Boiling point": "87.3 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "150.8 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
- "Liquid range": "3.5 K",
- "Max oxidation state": 0.0,
- "Melting point": "83.8 K",
- "Mendeleev no": 3,
- "Min oxidation state": 0.0,
- "Mineral hardness": "no data",
- "Molar volume": "22.56 cm<sup>3</sup>",
- "Name": "Argon",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000281",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.01772 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.88,
- "Velocity of sound": "319 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 3,
- "IUPAC ordering": 3
- },
- "As": {
- "Atomic mass": 74.9216,
- "Atomic no": 33,
- "Atomic orbitals": {
- "1s": -423.336658,
- "2p": -47.527869,
- "2s": -53.093086,
- "3d": -1.542767,
- "3p": -4.851725,
- "3s": -6.730755,
- "4p": -0.197497,
- "4s": -0.52367
- },
- "Atomic radius": 1.15,
- "Atomic radius calculated": 1.14,
- "Boiling point": "887 K",
- "Brinell hardness": "1440 MN m<sup>-2</sup>",
- "Bulk modulus": "22 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -3,
- 3,
- 5
- ],
- "Critical temperature": "1700 K",
- "Density of solid": "5727 kg m<sup>-3</sup>",
- "Electrical resistivity": "33 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>3</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 5,
- -2,
- -3,
- -1
- ],
- "Ionic radii": {
- "3": 0.72,
- "5": 0.6
- },
- "Liquid range": "203 K",
- "Melting point": "1090 K",
- "Mendeleev no": 89,
- "Mineral hardness": "3.5",
- "Molar volume": "12.95 cm<sup>3</sup>",
- "Name": "Arsenic",
- "Oxidation states": [
- -3,
- 2,
- 3,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.001552",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.475,
- "ionic_radius": 0.335
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.6,
- "ionic_radius": 0.46
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "50 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.85,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.18,
- "Youngs modulus": "8 GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 89,
- "IUPAC ordering": 89
- },
- "At": {
- "Atomic mass": 210.0,
- "Atomic no": 85,
- "Atomic orbitals": {
- "1s": -3127.390276,
- "2p": -513.044243,
- "2s": -531.81835,
- "3d": -103.060375,
- "3p": -119.995013,
- "3s": -129.035542,
- "4d": -18.295162,
- "4f": -8.063483,
- "4p": -25.778264,
- "4s": -29.809515,
- "5d": -1.643758,
- "5p": -4.027061,
- "5s": -5.453383,
- "6p": -0.255453,
- "6s": -0.560189
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1,
- 1
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>5</sup>",
- "Ionic radii": {
- "7": 0.76
- },
- "Liquid range": "no data K",
- "Melting point": "575 K",
- "Mendeleev no": 96,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Astatine",
- "Oxidation states": [
- -1,
- 1,
- 3,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "7": {
- "VI": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "2 (estimate)W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.02,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 98,
- "IUPAC ordering": 98
- },
- "Au": {
- "Atomic mass": 196.966569,
- "Atomic no": 79,
- "Atomic orbitals": {
- "1s": -2683.508245,
- "2p": -430.725701,
- "2s": -447.888973,
- "3d": -81.511751,
- "3p": -96.707,
- "3s": -104.824516,
- "4d": -12.131815,
- "4f": -3.486824,
- "4p": -18.578652,
- "4s": -22.078357,
- "5d": -0.304738,
- "5p": -2.002495,
- "5s": -3.113936,
- "6s": -0.162334
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.74,
- "Boiling point": "3129 K",
- "Brinell hardness": "2450 MN m<sup>-2</sup>",
- "Bulk modulus": "220 GPa",
- "Coefficient of linear thermal expansion": "14.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "19300 kg m<sup>-3</sup>",
- "Electrical resistivity": "2.2 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>",
- "Ionic radii": {
- "1": 1.51,
- "3": 0.99,
- "5": 0.71
- },
- "Liquid range": "1791.67 K",
- "Melting point": "1337.33 K",
- "Mendeleev no": 70,
- "Mineral hardness": "2.5",
- "Molar volume": "10.21 cm<sup>3</sup>",
- "Name": "Gold",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 5
- ],
- "Poissons ratio": "0.44",
- "Reflectivity": "95 %",
- "Refractive index": "no data",
- "Rigidity modulus": "27 GPa",
- "Shannon radii": {
- "1": {
- "VI": {
- "": {
- "crystal_radius": 1.51,
- "ionic_radius": 1.37
- }
- }
- },
- "3": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.99,
- "ionic_radius": 0.85
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "320 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.66,
- "Velocity of sound": "1740 m s<sup>-1</sup>",
- "Vickers hardness": "216 MN m<sup>-2</sup>",
- "X": 2.54,
- "Youngs modulus": "78 GPa",
- "Metallic radius": 1.442,
- "iupac_ordering": 71,
- "IUPAC ordering": 71
- },
- "B": {
- "Atomic mass": 10.811,
- "Atomic no": 5,
- "Atomic orbitals": {
- "1s": -6.564347,
- "2p": -0.136603,
- "2s": -0.344701
- },
- "Atomic radius": 0.85,
- "Atomic radius calculated": 0.87,
- "Boiling point": "4200 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "320 GPa",
- "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2460 kg m<sup>-3</sup>",
- "Electrical resistivity": "> 10<sup>12</sup>10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>1</sup>",
- "ICSD oxidation states": [
- 3,
- -3
- ],
- "Ionic radii": {
- "3": 0.41
- },
- "Liquid range": "1851 K",
- "Melting point": "2349 K",
- "Mendeleev no": 86,
- "Mineral hardness": "9.3",
- "Molar volume": "4.39 cm<sup>3</sup>",
- "Name": "Boron",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "III": {
- "": {
- "crystal_radius": 0.15,
- "ionic_radius": 0.01
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.25,
- "ionic_radius": 0.11
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.41,
- "ionic_radius": 0.27
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.92,
- "Velocity of sound": "16200 m s<sup>-1</sup>",
- "Vickers hardness": "49000 MN m<sup>-2</sup>",
- "X": 2.04,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "B-10": 84.59,
- "B-11": 40.59
- },
- "Metallic radius": "no data",
- "iupac_ordering": 81,
- "IUPAC ordering": 81
- },
- "Ba": {
- "Atomic mass": 137.327,
- "Atomic no": 56,
- "Atomic orbitals": {
- "1s": -1305.743258,
- "2p": -189.598483,
- "2s": -200.844444,
- "3d": -28.528933,
- "3p": -37.536931,
- "3s": -42.359434,
- "4d": -3.432441,
- "4p": -6.497622,
- "4s": -8.257061,
- "5p": -0.698605,
- "5s": -1.157159,
- "6s": -0.118967
- },
- "Atomic radius": 2.15,
- "Atomic radius calculated": 2.53,
- "Boiling point": "2143 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "9.6 GPa",
- "Coefficient of linear thermal expansion": "20.6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "3510 kg m<sup>-3</sup>",
- "Electrical resistivity": "34 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 1.49
- },
- "Liquid range": "1143 K",
- "Melting point": "1000 K",
- "Mendeleev no": 14,
- "Mineral hardness": "1.25",
- "Molar volume": "38.16 cm<sup>3</sup>",
- "Name": "Barium",
- "Oxidation states": [
- 2
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "4.9 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.49,
- "ionic_radius": 1.35
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.52,
- "ionic_radius": 1.38
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.56,
- "ionic_radius": 1.42
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.61,
- "ionic_radius": 1.47
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.66,
- "ionic_radius": 1.52
- }
- },
- "XI": {
- "": {
- "crystal_radius": 1.71,
- "ionic_radius": 1.57
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.75,
- "ionic_radius": 1.61
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "18 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.68,
- "Velocity of sound": "1620 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.89,
- "Youngs modulus": "13 GPa",
- "Metallic radius": 2.236,
- "iupac_ordering": 13,
- "IUPAC ordering": 13
- },
- "Be": {
- "Atomic mass": 9.012182,
- "Atomic no": 4,
- "Atomic orbitals": {
- "1s": -3.856411,
- "2s": -0.205744
- },
- "Atomic radius": 1.05,
- "Atomic radius calculated": 1.12,
- "Boiling point": "2742 K",
- "Brinell hardness": "600 MN m<sup>-2</sup>",
- "Bulk modulus": "130 GPa",
- "Coefficient of linear thermal expansion": "11.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "1848 kg m<sup>-3</sup>",
- "Electrical resistivity": "3.8 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 0.59
- },
- "Liquid range": "1182 K",
- "Melting point": "1560 K",
- "Mendeleev no": 77,
- "Mineral hardness": "5.5",
- "Molar volume": "4.85 cm<sup>3</sup>",
- "Name": "Beryllium",
- "Oxidation states": [
- 2
- ],
- "Poissons ratio": "0.032",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "132 GPa",
- "Shannon radii": {
- "2": {
- "III": {
- "": {
- "crystal_radius": 0.3,
- "ionic_radius": 0.16
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.41,
- "ionic_radius": 0.27
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.59,
- "ionic_radius": 0.45
- }
- }
- }
- },
- "Superconduction temperature": "0.026 K",
- "Thermal conductivity": "190 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.53,
- "Velocity of sound": "13000 m s<sup>-1</sup>",
- "Vickers hardness": "1670 MN m<sup>-2</sup>",
- "X": 1.57,
- "Youngs modulus": "287 GPa",
- "NMR Quadrupole Moment": {
- "Be-9": 52.88
- },
- "Metallic radius": 1.12,
- "iupac_ordering": 17,
- "IUPAC ordering": 17
- },
- "Bi": {
- "Atomic mass": 208.9804,
- "Atomic no": 83,
- "Atomic orbitals": {
- "1s": -2975.550959,
- "2p": -484.716359,
- "2s": -502.950758,
- "3d": -95.532476,
- "3p": -111.883393,
- "3s": -120.613998,
- "4d": -16.084817,
- "4f": -6.382744,
- "4p": -23.218641,
- "4s": -27.07034,
- "5d": -1.139408,
- "5p": -3.293637,
- "5s": -4.611934,
- "6p": -0.180198,
- "6s": -0.426129
- },
- "Atomic radius": 1.6,
- "Atomic radius calculated": 1.43,
- "Boiling point": "1837 K",
- "Brinell hardness": "94.2 MN m<sup>-2</sup>",
- "Bulk modulus": "31 GPa",
- "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "9780 kg m<sup>-3</sup>",
- "Electrical resistivity": "130 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>3</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3,
- 5
- ],
- "Ionic radii": {
- "3": 1.17,
- "5": 0.9
- },
- "Liquid range": "1292.6 K",
- "Melting point": "544.4 K",
- "Mendeleev no": 87,
- "Mineral hardness": "2.25",
- "Molar volume": "21.31 cm<sup>3</sup>",
- "Name": "Bismuth",
- "Oxidation states": [
- -3,
- 3,
- 5
- ],
- "Poissons ratio": "0.33",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "12 GPa",
- "Shannon radii": {
- "3": {
- "V": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.17,
- "ionic_radius": 1.03
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.31,
- "ionic_radius": 1.17
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "8 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.07,
- "Velocity of sound": "1790 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.02,
- "Youngs modulus": "32 GPa",
- "Metallic radius": 1.82,
- "iupac_ordering": 87,
- "IUPAC ordering": 87
- },
- "Bk": {
- "Atomic mass": 247.0,
- "Atomic no": 97,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "14780 kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>9</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.1,
- "4": 0.97
- },
- "Liquid range": "no data K",
- "Melting point": "1259 K",
- "Mendeleev no": 40,
- "Mineral hardness": "no data",
- "Molar volume": "16.84 cm<sup>3</sup>",
- "Name": "Berkelium",
- "Oxidation states": [
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.97,
- "ionic_radius": 0.83
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.07,
- "ionic_radius": 0.93
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.703,
- "iupac_ordering": 24,
- "IUPAC ordering": 24
- },
- "Br": {
- "Atomic mass": 79.904,
- "Atomic no": 35,
- "Atomic orbitals": {
- "1s": -480.182643,
- "2p": -55.67796,
- "2s": -61.710022,
- "3d": -2.52211,
- "3p": -6.298805,
- "3s": -8.409057,
- "4p": -0.295334,
- "4s": -0.720066
- },
- "Atomic radius": 1.15,
- "Atomic radius calculated": 0.94,
- "Boiling point": "332 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "1.9 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1,
- 1,
- 3,
- 5,
- 7
- ],
- "Critical temperature": "586 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "> 10<sup>18</sup>10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>5</sup>",
- "ICSD oxidation states": [
- 5,
- -1
- ],
- "Ionic radii": {
- "-1": 1.82,
- "3": 0.73,
- "5": 0.45,
- "7": 0.53
- },
- "Liquid range": "66.2 K",
- "Melting point": "265.8 K",
- "Mendeleev no": 98,
- "Mineral hardness": "no data",
- "Molar volume": "19.78 cm<sup>3</sup>",
- "Name": "Bromine",
- "Oxidation states": [
- -1,
- 1,
- 3,
- 4,
- 5,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.001132",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-1": {
- "VI": {
- "": {
- "crystal_radius": 1.82,
- "ionic_radius": 1.96
- }
- }
- },
- "3": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.73,
- "ionic_radius": 0.59
- }
- }
- },
- "5": {
- "IIIPY": {
- "": {
- "crystal_radius": 0.45,
- "ionic_radius": 0.31
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.39,
- "ionic_radius": 0.25
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.53,
- "ionic_radius": 0.39
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.12 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.85,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.96,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.14,
- "iupac_ordering": 100,
- "IUPAC ordering": 100
- },
- "C": {
- "Atomic mass": 12.0107,
- "Atomic no": 6,
- "Atomic orbitals": {
- "1s": -9.947718,
- "2p": -0.199186,
- "2s": -0.500866
- },
- "Atomic radius": 0.7,
- "Atomic radius calculated": 0.67,
- "Boiling point": "4300 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "33 GPa",
- "Coefficient of linear thermal expansion": "7.1 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -4,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2267 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 1000 - direction dependent10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- -4,
- -3,
- -2
- ],
- "Ionic radii": {
- "4": 0.3
- },
- "Liquid range": "500 K",
- "Melting point": "3800 K",
- "Mendeleev no": 95,
- "Mineral hardness": "0.5 (graphite; diamond is 10.0)(no units)",
- "Molar volume": "5.29 cm<sup>3</sup>",
- "Name": "Carbon",
- "Oxidation states": [
- -4,
- -3,
- -2,
- -1,
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "27 %",
- "Refractive index": "2.417 (diamond)(no units)",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "4": {
- "III": {
- "": {
- "crystal_radius": 0.06,
- "ionic_radius": -0.08
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.29,
- "ionic_radius": 0.15
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.3,
- "ionic_radius": 0.16
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.7,
- "Velocity of sound": "18350 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.55,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "C-11": 33.27
- },
- "Metallic radius": "no data",
- "iupac_ordering": 86,
- "IUPAC ordering": 86
- },
- "Ca": {
- "Atomic mass": 40.078,
- "Atomic no": 20,
- "Atomic orbitals": {
- "1s": -143.935181,
- "2p": -12.285376,
- "2s": -15.046905,
- "3p": -1.030572,
- "3s": -1.706331,
- "4s": -0.141411
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": 1.94,
- "Boiling point": "1757 K",
- "Brinell hardness": "167 MN m<sup>-2</sup>",
- "Bulk modulus": "17 GPa",
- "Coefficient of linear thermal expansion": "22.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "1550 kg m<sup>-3</sup>",
- "Electrical resistivity": "3.4 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 1.14
- },
- "Liquid range": "642 K",
- "Melting point": "1115 K",
- "Mendeleev no": 16,
- "Mineral hardness": "1.75",
- "Molar volume": "26.20 cm<sup>3</sup>",
- "Name": "Calcium",
- "Oxidation states": [
- 2
- ],
- "Poissons ratio": "0.31",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "7.4 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.2,
- "ionic_radius": 1.06
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.12
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.32,
- "ionic_radius": 1.18
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.37,
- "ionic_radius": 1.23
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.48,
- "ionic_radius": 1.34
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "200 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.31,
- "Velocity of sound": "3810 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.0,
- "Youngs modulus": "20 GPa",
- "NMR Quadrupole Moment": {
- "Ca-41": -66.5,
- "Ca-43": -40.8
- },
- "Metallic radius": 1.976,
- "iupac_ordering": 15,
- "IUPAC ordering": 15
- },
- "Cd": {
- "Atomic mass": 112.411,
- "Atomic no": 48,
- "Atomic orbitals": {
- "1s": -941.476646,
- "2p": -127.63512,
- "2s": -136.83249,
- "3d": -14.685252,
- "3p": -21.637522,
- "3s": -25.379908,
- "4d": -0.47053,
- "4p": -2.39526,
- "4s": -3.596069,
- "5s": -0.204228
- },
- "Atomic radius": 1.55,
- "Atomic radius calculated": 1.61,
- "Boiling point": "1040 K",
- "Brinell hardness": "203 MN m<sup>-2</sup>",
- "Bulk modulus": "42 GPa",
- "Coefficient of linear thermal expansion": "30.8 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8650 kg m<sup>-3</sup>",
- "Electrical resistivity": "7 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 1.09
- },
- "Liquid range": "445.78 K",
- "Melting point": "594.22 K",
- "Mendeleev no": 75,
- "Mineral hardness": "2.0",
- "Molar volume": "13.00 cm<sup>3</sup>",
- "Name": "Cadmium",
- "Oxidation states": [
- 1,
- 2
- ],
- "Poissons ratio": "0.30",
- "Reflectivity": "67 %",
- "Refractive index": "no data",
- "Rigidity modulus": "19 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "": {
- "crystal_radius": 0.92,
- "ionic_radius": 0.78
- }
- },
- "V": {
- "": {
- "crystal_radius": 1.01,
- "ionic_radius": 0.87
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.17,
- "ionic_radius": 1.03
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.24,
- "ionic_radius": 1.1
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.45,
- "ionic_radius": 1.31
- }
- }
- }
- },
- "Superconduction temperature": "0.517 K",
- "Thermal conductivity": "97 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.58,
- "Velocity of sound": "2310 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.69,
- "Youngs modulus": "50 GPa",
- "Metallic radius": 1.51,
- "iupac_ordering": 75,
- "IUPAC ordering": 75
- },
- "Ce": {
- "Atomic mass": 140.116,
- "Atomic no": 58,
- "Atomic orbitals": {
- "1s": -1406.148284,
- "2p": -206.925148,
- "2s": -218.684842,
- "3d": -32.412569,
- "3p": -41.938282,
- "3s": -47.035283,
- "4d": -4.192548,
- "4f": -0.337442,
- "4p": -7.532106,
- "4s": -9.432744,
- "5d": -0.14055,
- "5p": -0.85011,
- "5s": -1.369728,
- "6s": -0.133974
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": "no data",
- "Boiling point": "3633 K",
- "Brinell hardness": "412 MN m<sup>-2</sup>",
- "Bulk modulus": "22 GPa",
- "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6689 kg m<sup>-3</sup>",
- "Electrical resistivity": "74 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>1</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4
- ],
- "Ionic radii": {
- "3": 1.15,
- "4": 1.01
- },
- "Liquid range": "2565 K",
- "Melting point": "1068 K",
- "Mendeleev no": 32,
- "Mineral hardness": "2.5",
- "Molar volume": "20.69 cm<sup>3</sup>",
- "Name": "Cerium",
- "Oxidation states": [
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.24",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "14 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.15,
- "ionic_radius": 1.01
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.21,
- "ionic_radius": 1.07
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.283,
- "ionic_radius": 1.143
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.336,
- "ionic_radius": 1.196
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.39,
- "ionic_radius": 1.25
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.48,
- "ionic_radius": 1.34
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.01,
- "ionic_radius": 0.87
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.21,
- "ionic_radius": 1.07
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.28,
- "ionic_radius": 1.14
- }
- }
- }
- },
- "Superconduction temperature": "0.022 (under pressure)K",
- "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2100 m s<sup>-1</sup>",
- "Vickers hardness": "270 MN m<sup>-2</sup>",
- "X": 1.12,
- "Youngs modulus": "34 GPa",
- "Metallic radius": 1.707,
- "iupac_ordering": 46,
- "IUPAC ordering": 46
- },
- "Cf": {
- "Atomic mass": 251.0,
- "Atomic no": 98,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "15100 kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>10</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.09,
- "4": 0.961
- },
- "Liquid range": "no data K",
- "Melting point": "1173 K",
- "Mendeleev no": 39,
- "Mineral hardness": "no data",
- "Molar volume": "16.50 cm<sup>3</sup>",
- "Name": "Californium",
- "Oxidation states": [
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.961,
- "ionic_radius": 0.821
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.06,
- "ionic_radius": 0.92
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.86,
- "iupac_ordering": 23,
- "IUPAC ordering": 23
- },
- "Cl": {
- "Atomic mass": 35.453,
- "Atomic no": 17,
- "Atomic orbitals": {
- "1s": -100.369229,
- "2p": -7.039982,
- "2s": -9.187993,
- "3p": -0.32038,
- "3s": -0.754458
- },
- "Atomic radius": 1.0,
- "Atomic radius calculated": 0.79,
- "Boiling point": "239.11 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "1.1 (liquid)GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1,
- 1,
- 3,
- 5,
- 7
- ],
- "Critical temperature": "417 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "> 10<sup>10</sup>10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>5</sup>",
- "ICSD oxidation states": [
- -1
- ],
- "Ionic radii": {
- "-1": 1.67,
- "5": 0.26,
- "7": 0.41
- },
- "Liquid range": "67.51 K",
- "Melting point": "171.6 K",
- "Mendeleev no": 99,
- "Mineral hardness": "no data",
- "Molar volume": "17.39 cm<sup>3</sup>",
- "Name": "Chlorine",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000773",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-1": {
- "VI": {
- "": {
- "crystal_radius": 1.67,
- "ionic_radius": 1.81
- }
- }
- },
- "5": {
- "IIIPY": {
- "": {
- "crystal_radius": 0.26,
- "ionic_radius": 0.12
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.22,
- "ionic_radius": 0.08
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.41,
- "ionic_radius": 0.27
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.0089 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.75,
- "Velocity of sound": "206 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 3.16,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "Cl-35": -81.65,
- "Cl-37": -64.35
- },
- "Metallic radius": "no data",
- "iupac_ordering": 101,
- "IUPAC ordering": 101
- },
- "Cm": {
- "Atomic mass": 247.0,
- "Atomic no": 96,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "3383 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "13510 kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>7</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.11,
- "4": 0.99
- },
- "Liquid range": "1770 K",
- "Melting point": "1613 K",
- "Mendeleev no": 41,
- "Mineral hardness": "no data",
- "Molar volume": "18.05 cm<sup>3</sup>",
- "Name": "Curium",
- "Oxidation states": [
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.99,
- "ionic_radius": 0.85
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "8.8 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.743,
- "iupac_ordering": 25,
- "IUPAC ordering": 25
- },
- "Co": {
- "Atomic mass": 58.933195,
- "Atomic no": 27,
- "Atomic orbitals": {
- "1s": -275.616639,
- "2p": -28.152095,
- "2s": -32.379758,
- "3d": -0.322368,
- "3p": -2.388285,
- "3s": -3.651812,
- "4s": -0.204497
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.52,
- "Boiling point": "3200 K",
- "Brinell hardness": "700 MN m<sup>-2</sup>",
- "Bulk modulus": "180 GPa",
- "Coefficient of linear thermal expansion": "13.0 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8900 kg m<sup>-3</sup>",
- "Electrical resistivity": "6 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>7</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "2": 0.885,
- "3": 0.75,
- "4": 0.67
- },
- "Ionic radii hs": {
- "2": 0.885,
- "3": 0.75,
- "4": 0.67
- },
- "Ionic radii ls": {
- "2": 0.79,
- "3": 0.685
- },
- "Liquid range": "1432 K",
- "Melting point": "1768 K",
- "Mendeleev no": 64,
- "Mineral hardness": "5.0",
- "Molar volume": "6.67 cm<sup>3</sup>",
- "Name": "Cobalt",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "0.31",
- "Reflectivity": "67 %",
- "Refractive index": "no data",
- "Rigidity modulus": "75 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "High Spin": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- }
- },
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.79,
- "ionic_radius": 0.65
- },
- "High Spin": {
- "crystal_radius": 0.885,
- "ionic_radius": 0.745
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.04,
- "ionic_radius": 0.9
- }
- }
- },
- "3": {
- "VI": {
- "High Spin": {
- "crystal_radius": 0.75,
- "ionic_radius": 0.61
- },
- "Low Spin": {
- "crystal_radius": 0.685,
- "ionic_radius": 0.545
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.54,
- "ionic_radius": 0.4
- }
- },
- "VI": {
- "High Spin": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4720 m s<sup>-1</sup>",
- "Vickers hardness": "1043 MN m<sup>-2</sup>",
- "X": 1.88,
- "Youngs modulus": "209 GPa",
- "NMR Quadrupole Moment": {
- "Co-59": 420.3
- },
- "Metallic radius": 1.25,
- "iupac_ordering": 67,
- "IUPAC ordering": 67
- },
- "Cr": {
- "Atomic mass": 51.9961,
- "Atomic no": 24,
- "Atomic orbitals": {
- "1s": -213.881191,
- "2p": -20.526273,
- "2s": -24.113457,
- "3d": -0.118123,
- "3p": -1.65423,
- "3s": -2.649085,
- "4s": -0.150445
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.66,
- "Boiling point": "2944 K",
- "Brinell hardness": "1120 MN m<sup>-2</sup>",
- "Bulk modulus": "160 GPa",
- "Coefficient of linear thermal expansion": "4.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3,
- 6
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7140 kg m<sup>-3</sup>",
- "Electrical resistivity": "12.7 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>1</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Ionic radii": {
- "2": 0.94
- },
- "Ionic radii hs": {
- "2": 0.94
- },
- "Ionic radii ls": {
- "2": 0.87,
- "3": 0.755,
- "4": 0.69,
- "5": 0.63,
- "6": 0.58
- },
- "Liquid range": "764 K",
- "Melting point": "2180 K",
- "Mendeleev no": 57,
- "Mineral hardness": "8.5",
- "Molar volume": "7.23 cm<sup>3</sup>",
- "Name": "Chromium",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.21",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "115 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- },
- "High Spin": {
- "crystal_radius": 0.94,
- "ionic_radius": 0.8
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.755,
- "ionic_radius": 0.615
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.55,
- "ionic_radius": 0.41
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.485,
- "ionic_radius": 0.345
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.63,
- "ionic_radius": 0.49
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.4,
- "ionic_radius": 0.26
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.58,
- "ionic_radius": 0.44
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "94 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "5940 m s<sup>-1</sup>",
- "Vickers hardness": "1060 MN m<sup>-2</sup>",
- "X": 1.66,
- "Youngs modulus": "279 GPa",
- "NMR Quadrupole Moment": {
- "Cr-53": -150.5
- },
- "Metallic radius": 1.285,
- "iupac_ordering": 58,
- "IUPAC ordering": 58
- },
- "Cs": {
- "Atomic mass": 132.9054519,
- "Atomic no": 55,
- "Atomic orbitals": {
- "1s": -1256.738791,
- "2p": -180.995344,
- "2s": -191.981873,
- "3d": -26.418398,
- "3p": -35.166423,
- "3s": -39.851584,
- "4d": -2.848386,
- "4p": -5.769326,
- "4s": -7.455966,
- "5p": -0.504903,
- "5s": -0.915819,
- "6s": -0.078699
- },
- "Atomic radius": 2.6,
- "Atomic radius calculated": 2.98,
- "Boiling point": "944 K",
- "Brinell hardness": "0.14 MN m<sup>-2</sup>",
- "Bulk modulus": "1.6 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "1938 K",
- "Density of solid": "1879 kg m<sup>-3</sup>",
- "Electrical resistivity": "21 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].6s<sup>1</sup>",
- "ICSD oxidation states": [
- 1
- ],
- "Ionic radii": {
- "1": 1.81
- },
- "Liquid range": "642.41 K",
- "Melting point": "301.59 K",
- "Mendeleev no": 8,
- "Mineral hardness": "0.2",
- "Molar volume": "70.94 cm<sup>3</sup>",
- "Name": "Cesium",
- "Oxidation states": [
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "1": {
- "VI": {
- "": {
- "crystal_radius": 1.81,
- "ionic_radius": 1.67
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.88,
- "ionic_radius": 1.74
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.92,
- "ionic_radius": 1.78
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.95,
- "ionic_radius": 1.81
- }
- },
- "XI": {
- "": {
- "crystal_radius": 1.99,
- "ionic_radius": 1.85
- }
- },
- "XII": {
- "": {
- "crystal_radius": 2.02,
- "ionic_radius": 1.88
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "36 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 3.43,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.79,
- "Youngs modulus": "1.7 GPa",
- "Metallic radius": 2.719,
- "iupac_ordering": 7,
- "IUPAC ordering": 7
- },
- "Cu": {
- "Atomic mass": 63.546,
- "Atomic no": 29,
- "Atomic orbitals": {
- "1s": -320.78852,
- "2p": -33.481247,
- "2s": -38.14131,
- "3d": -0.202272,
- "3p": -2.609244,
- "3s": -4.057453,
- "4s": -0.172056
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.45,
- "Boiling point": "3200 K",
- "Brinell hardness": "874 MN m<sup>-2</sup>",
- "Bulk modulus": "140 GPa",
- "Coefficient of linear thermal expansion": "16.5 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8920 kg m<sup>-3</sup>",
- "Electrical resistivity": "1.72 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>1</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3
- ],
- "Ionic radii": {
- "1": 0.91,
- "2": 0.87,
- "3": 0.68
- },
- "Liquid range": "1842.23 K",
- "Melting point": "1357.77 K",
- "Mendeleev no": 72,
- "Mineral hardness": "3.0",
- "Molar volume": "7.11 cm<sup>3</sup>",
- "Name": "Copper",
- "Oxidation states": [
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.34",
- "Reflectivity": "90 %",
- "Refractive index": "no data",
- "Rigidity modulus": "48 GPa",
- "Shannon radii": {
- "1": {
- "II": {
- "": {
- "crystal_radius": 0.6,
- "ionic_radius": 0.46
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.91,
- "ionic_radius": 0.77
- }
- }
- },
- "2": {
- "IV": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- },
- "IVSQ": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.79,
- "ionic_radius": 0.65
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- }
- }
- },
- "3": {
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.68,
- "ionic_radius": 0.54
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "400 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.4,
- "Velocity of sound": "3570 m s<sup>-1</sup>",
- "Vickers hardness": "369 MN m<sup>-2</sup>",
- "X": 1.9,
- "Youngs modulus": "130 GPa",
- "NMR Quadrupole Moment": {
- "Cu-63": -220.15,
- "Cu-65": -204.14
- },
- "Metallic radius": 1.278,
- "iupac_ordering": 73,
- "IUPAC ordering": 73
- },
- "Dy": {
- "Atomic mass": 162.5,
- "Atomic no": 66,
- "Atomic orbitals": {
- "1s": -1843.229585,
- "2p": -281.558531,
- "2s": -295.342856,
- "3d": -47.4867,
- "3p": -59.091931,
- "3s": -65.299442,
- "4d": -5.686352,
- "4f": -0.265302,
- "4p": -10.094091,
- "4s": -12.551251,
- "5p": -0.90349,
- "5s": -1.547977,
- "6s": -0.132769
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.28,
- "Boiling point": "2840 K",
- "Brinell hardness": "500 MN m<sup>-2</sup>",
- "Bulk modulus": "41 GPa",
- "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8551 kg m<sup>-3</sup>",
- "Electrical resistivity": "92.6 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>10</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "2": 1.21,
- "3": 1.052
- },
- "Liquid range": "1160 K",
- "Melting point": "1680 K",
- "Mendeleev no": 24,
- "Mineral hardness": "no data",
- "Molar volume": "19.01 cm<sup>3</sup>",
- "Name": "Dysprosium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.25",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "25 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.21,
- "ionic_radius": 1.07
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.27,
- "ionic_radius": 1.13
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.33,
- "ionic_radius": 1.19
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.052,
- "ionic_radius": 0.912
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.167,
- "ionic_radius": 1.027
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.223,
- "ionic_radius": 1.083
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2710 m s<sup>-1</sup>",
- "Vickers hardness": "540 MN m<sup>-2</sup>",
- "X": 1.22,
- "Youngs modulus": "61 GPa",
- "Metallic radius": 1.773,
- "iupac_ordering": 38,
- "IUPAC ordering": 38
- },
- "Er": {
- "Atomic mass": 167.259,
- "Atomic no": 68,
- "Atomic orbitals": {
- "1s": -1961.799176,
- "2p": -302.01827,
- "2s": -316.310631,
- "3d": -51.682149,
- "3p": -63.818655,
- "3s": -70.310142,
- "4d": -6.127443,
- "4f": -0.278577,
- "4p": -10.819574,
- "4s": -13.423547,
- "5p": -0.935202,
- "5s": -1.616073,
- "6s": -0.134905
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.26,
- "Boiling point": "3141 K",
- "Brinell hardness": "814 MN m<sup>-2</sup>",
- "Bulk modulus": "44 GPa",
- "Coefficient of linear thermal expansion": "12.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "9066 kg m<sup>-3</sup>",
- "Electrical resistivity": "86.0 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>12</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 1.03
- },
- "Liquid range": "1371 K",
- "Melting point": "1802 K",
- "Mendeleev no": 22,
- "Mineral hardness": "no data",
- "Molar volume": "18.46 cm<sup>3</sup>",
- "Name": "Erbium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "0.24",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "28 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.03,
- "ionic_radius": 0.89
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.085,
- "ionic_radius": 0.945
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.144,
- "ionic_radius": 1.004
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.202,
- "ionic_radius": 1.062
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2830 m s<sup>-1</sup>",
- "Vickers hardness": "589 MN m<sup>-2</sup>",
- "X": 1.24,
- "Youngs modulus": "70 GPa",
- "Metallic radius": 1.756,
- "iupac_ordering": 36,
- "IUPAC ordering": 36
- },
- "Es": {
- "Atomic mass": 252.0,
- "Atomic no": 99,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>11</sup>.7s<sup>2</sup>",
- "Liquid range": "no data K",
- "Melting point": "1133 K",
- "Mendeleev no": 38,
- "Mineral hardness": "no data",
- "Molar volume": "28.52 cm<sup>3</sup>",
- "Name": "Einsteinium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.86,
- "iupac_ordering": 22,
- "IUPAC ordering": 22
- },
- "Eu": {
- "Atomic mass": 151.964,
- "Atomic no": 63,
- "Atomic orbitals": {
- "1s": -1672.309322,
- "2p": -252.176697,
- "2s": -265.199534,
- "3d": -41.465518,
- "3p": -52.281987,
- "3s": -58.068128,
- "4d": -5.03242,
- "4f": -0.232773,
- "4p": -9.025455,
- "4s": -11.267747,
- "5p": -0.853575,
- "5s": -1.444087,
- "6s": -0.129426
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": 2.31,
- "Boiling point": "1800 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "8.3 GPa",
- "Coefficient of linear thermal expansion": "35 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "5244 kg m<sup>-3</sup>",
- "Electrical resistivity": "90 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>7</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "2": 1.31,
- "3": 1.087
- },
- "Liquid range": "701 K",
- "Melting point": "1099 K",
- "Mendeleev no": 18,
- "Mineral hardness": "no data",
- "Molar volume": "28.97 cm<sup>3</sup>",
- "Name": "Europium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.15",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "7.9 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.31,
- "ionic_radius": 1.17
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.34,
- "ionic_radius": 1.2
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.39,
- "ionic_radius": 1.25
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.44,
- "ionic_radius": 1.3
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.49,
- "ionic_radius": 1.35
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.087,
- "ionic_radius": 0.947
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.15,
- "ionic_radius": 1.01
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.206,
- "ionic_radius": 1.066
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.12
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "14 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "167 MN m<sup>-2</sup>",
- "X": 1.2,
- "Youngs modulus": "18 GPa",
- "Metallic radius": 2.041,
- "iupac_ordering": 41,
- "IUPAC ordering": 41
- },
- "F": {
- "Atomic mass": 18.9984032,
- "Atomic no": 9,
- "Atomic orbitals": {
- "1s": -24.189391,
- "2p": -0.415606,
- "2s": -1.086859
- },
- "Atomic radius": 0.5,
- "Atomic radius calculated": 0.42,
- "Boiling point": "85.03 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1
- ],
- "Critical temperature": "144 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>5</sup>",
- "ICSD oxidation states": [
- -1
- ],
- "Ionic radii": {
- "-1": 1.19,
- "7": 0.22
- },
- "Liquid range": "31.5 K",
- "Melting point": "53.53 K",
- "Mendeleev no": 102,
- "Mineral hardness": "no data",
- "Molar volume": "11.20 cm<sup>3</sup>",
- "Name": "Fluorine",
- "Oxidation states": [
- -1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000195",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-1": {
- "II": {
- "": {
- "crystal_radius": 1.145,
- "ionic_radius": 1.285
- }
- },
- "III": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.3
- }
- },
- "IV": {
- "": {
- "crystal_radius": 1.17,
- "ionic_radius": 1.31
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.19,
- "ionic_radius": 1.33
- }
- }
- },
- "7": {
- "VI": {
- "": {
- "crystal_radius": 0.22,
- "ionic_radius": 0.08
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.0277 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.47,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 3.98,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "F-19": -94.2
- },
- "Metallic radius": "no data",
- "iupac_ordering": 102,
- "IUPAC ordering": 102
- },
- "Fe": {
- "Atomic mass": 55.845,
- "Atomic no": 26,
- "Atomic orbitals": {
- "1s": -254.225505,
- "2p": -25.551766,
- "2s": -29.56486,
- "3d": -0.295049,
- "3p": -2.187523,
- "3s": -3.360621,
- "4s": -0.197978
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.56,
- "Boiling point": "3134 K",
- "Brinell hardness": "490 MN m<sup>-2</sup>",
- "Bulk modulus": "170 GPa",
- "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7874 kg m<sup>-3</sup>",
- "Electrical resistivity": "10 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>6</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "2": 0.92,
- "3": 0.785
- },
- "Ionic radii hs": {
- "2": 0.92,
- "3": 0.785
- },
- "Ionic radii ls": {
- "2": 0.75,
- "3": 0.69,
- "4": 0.725,
- "6": 0.39
- },
- "Liquid range": "1323 K",
- "Melting point": "1811 K",
- "Mendeleev no": 61,
- "Mineral hardness": "4.0",
- "Molar volume": "7.09 cm<sup>3</sup>",
- "Name": "Iron",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.29",
- "Reflectivity": "65 %",
- "Refractive index": "no data",
- "Rigidity modulus": "82 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "High Spin": {
- "crystal_radius": 0.77,
- "ionic_radius": 0.63
- }
- },
- "IVSQ": {
- "High Spin": {
- "crystal_radius": 0.78,
- "ionic_radius": 0.64
- }
- },
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.75,
- "ionic_radius": 0.61
- },
- "High Spin": {
- "crystal_radius": 0.92,
- "ionic_radius": 0.78
- }
- },
- "VIII": {
- "High Spin": {
- "crystal_radius": 1.06,
- "ionic_radius": 0.92
- }
- }
- },
- "3": {
- "IV": {
- "High Spin": {
- "crystal_radius": 0.63,
- "ionic_radius": 0.49
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- },
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- },
- "High Spin": {
- "crystal_radius": 0.785,
- "ionic_radius": 0.645
- }
- },
- "VIII": {
- "High Spin": {
- "crystal_radius": 0.92,
- "ionic_radius": 0.78
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.725,
- "ionic_radius": 0.585
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.39,
- "ionic_radius": 0.25
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "80 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4910 m s<sup>-1</sup>",
- "Vickers hardness": "608 MN m<sup>-2</sup>",
- "X": 1.83,
- "Youngs modulus": "211 GPa",
- "NMR Quadrupole Moment": {
- "Fe-57": 160.0
- },
- "Metallic radius": 1.277,
- "iupac_ordering": 64,
- "IUPAC ordering": 64
- },
- "Fm": {
- "Atomic mass": 257.0,
- "Atomic no": 100,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>12</sup>.7s<sup>2</sup>",
- "Liquid range": "no data K",
- "Melting point": "about 1800 K",
- "Mendeleev no": 37,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Fermium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 21,
- "IUPAC ordering": 21
- },
- "Fr": {
- "Atomic mass": 223.0,
- "Atomic no": 87,
- "Atomic orbitals": {
- "1s": -3283.263399,
- "2p": -542.41424,
- "2s": -561.73045,
- "3d": -111.085223,
- "3p": -128.607136,
- "3s": -137.959632,
- "4d": -20.812462,
- "4f": -10.050648,
- "4p": -28.648131,
- "4s": -32.861013,
- "5d": -2.360991,
- "5p": -4.97328,
- "5s": -6.509516,
- "6p": -0.466197,
- "6s": -0.841848,
- "7s": -0.076176
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].7s<sup>1</sup>",
- "Ionic radii": {
- "1": 1.94
- },
- "Liquid range": "no data K",
- "Melting point": "maybe about 300 K",
- "Mendeleev no": 7,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Francium",
- "Oxidation states": [
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "1": {
- "VI": {
- "": {
- "crystal_radius": 1.94,
- "ionic_radius": 1.8
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 3.48,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.7,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 6,
- "IUPAC ordering": 6
- },
- "Ga": {
- "Atomic mass": 69.723,
- "Atomic no": 31,
- "Atomic orbitals": {
- "1s": -370.170639,
- "2p": -40.093339,
- "2s": -45.200869,
- "3d": -0.736204,
- "3p": -3.584666,
- "3s": -5.241645,
- "4p": -0.101634,
- "4s": -0.328019
- },
- "Atomic radius": 1.3,
- "Atomic radius calculated": 1.36,
- "Boiling point": "2477 K",
- "Brinell hardness": "60 MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "120 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "5904 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 14 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>1</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "3": 0.76
- },
- "Liquid range": "2174.09 K",
- "Melting point": "302.91 K",
- "Mendeleev no": 81,
- "Mineral hardness": "1.5",
- "Molar volume": "11.80 cm<sup>3</sup>",
- "Name": "Gallium",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "IV": {
- "": {
- "crystal_radius": 0.61,
- "ionic_radius": 0.47
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- }
- }
- },
- "Superconduction temperature": "1.083 K",
- "Thermal conductivity": "29 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.87,
- "Velocity of sound": "2740 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.81,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.35,
- "iupac_ordering": 79,
- "IUPAC ordering": 79
- },
- "Gd": {
- "Atomic mass": 157.25,
- "Atomic no": 64,
- "Atomic orbitals": {
- "1s": -1728.625195,
- "2p": -262.081616,
- "2s": -275.36313,
- "3d": -43.754556,
- "3p": -54.836922,
- "3s": -60.764408,
- "4d": -5.531835,
- "4f": -0.489012,
- "4p": -9.669866,
- "4s": -11.986486,
- "5d": -0.12722,
- "5p": -0.978749,
- "5s": -1.608477,
- "6s": -0.143627
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": 2.33,
- "Boiling point": "3523 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "38 GPa",
- "Coefficient of linear thermal expansion": "9.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7901 kg m<sup>-3</sup>",
- "Electrical resistivity": "131 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>7</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 1.075
- },
- "Liquid range": "1938 K",
- "Melting point": "1585 K",
- "Mendeleev no": 27,
- "Mineral hardness": "no data",
- "Molar volume": "19.90 cm<sup>3</sup>",
- "Name": "Gadolinium",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "0.26",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "22 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.078,
- "ionic_radius": 0.938
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.193,
- "ionic_radius": 1.053
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.247,
- "ionic_radius": 1.107
- }
- }
- }
- },
- "Superconduction temperature": "1.083 K",
- "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2680 m s<sup>-1</sup>",
- "Vickers hardness": "570 MN m<sup>-2</sup>",
- "X": 1.2,
- "Youngs modulus": "55 GPa",
- "Metallic radius": 1.802,
- "iupac_ordering": 40,
- "IUPAC ordering": 40
- },
- "Ge": {
- "Atomic mass": 72.64,
- "Atomic no": 32,
- "Atomic orbitals": {
- "1s": -396.292991,
- "2p": -43.720129,
- "2s": -49.055282,
- "3d": -1.117316,
- "3p": -4.194822,
- "3s": -5.961472,
- "4p": -0.149882,
- "4s": -0.426523
- },
- "Atomic radius": 1.25,
- "Atomic radius calculated": 1.25,
- "Boiling point": "3093 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -4,
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "5323 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 50000 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "2": 0.87,
- "4": 0.67
- },
- "Liquid range": "1881.6 K",
- "Melting point": "1211.4 K",
- "Mendeleev no": 84,
- "Mineral hardness": "6.0",
- "Molar volume": "13.63 cm<sup>3</sup>",
- "Name": "Germanium",
- "Oxidation states": [
- -4,
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.53,
- "ionic_radius": 0.39
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "60 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.11,
- "Velocity of sound": "5400 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.01,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.39,
- "iupac_ordering": 84,
- "IUPAC ordering": 84
- },
- "H": {
- "Atomic mass": 1.00794,
- "Atomic no": 1,
- "Atomic orbitals": {
- "1s": -0.233471
- },
- "Atomic radius": 0.25,
- "Atomic radius calculated": 0.53,
- "Boiling point": "20.28 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1,
- 1
- ],
- "Critical temperature": "33 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "1s<sup>1</sup>",
- "ICSD oxidation states": [
- 1,
- -1
- ],
- "Liquid range": "6.27 K",
- "Melting point": "14.01 K",
- "Mendeleev no": 103,
- "Mineral hardness": "no data",
- "Molar volume": "11.42 cm<sup>3</sup>",
- "Name": "Hydrogen",
- "Oxidation states": [
- -1,
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000132 (gas; liquid 1.12)(no units)",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "1": {
- "I": {
- "": {
- "crystal_radius": -0.24,
- "ionic_radius": -0.38
- }
- },
- "II": {
- "": {
- "crystal_radius": -0.04,
- "ionic_radius": -0.18
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.1805 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.2,
- "Velocity of sound": "1270 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "H-2": 2.86
- },
- "Metallic radius": "no data",
- "iupac_ordering": 92,
- "IUPAC ordering": 92
- },
- "He": {
- "Atomic mass": 4.002602,
- "Atomic no": 2,
- "Atomic orbitals": {
- "1s": -0.570425
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": 0.31,
- "Boiling point": "4.22 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "5.19 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "1s<sup>2</sup>",
- "Liquid range": "3.27 K",
- "Max oxidation state": 0.0,
- "Melting point": "0.95 K",
- "Mendeleev no": 1,
- "Min oxidation state": 0.0,
- "Mineral hardness": "no data",
- "Molar volume": "21.0 cm<sup>3</sup>",
- "Name": "Helium",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000035 (gas; liquid 1.028)(no units)",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.1513 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.4,
- "Velocity of sound": "970 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 5,
- "IUPAC ordering": 5
- },
- "Hf": {
- "Atomic mass": 178.49,
- "Atomic no": 72,
- "Atomic orbitals": {
- "1s": -2210.65199,
- "2p": -345.687023,
- "2s": -361.006527,
- "3d": -61.231443,
- "3p": -74.452656,
- "3s": -81.522812,
- "4d": -7.676638,
- "4f": -0.871574,
- "4p": -12.971211,
- "4s": -15.883625,
- "5d": -0.143805,
- "5p": -1.246441,
- "5s": -2.049828,
- "6s": -0.166465
- },
- "Atomic radius": 1.55,
- "Atomic radius calculated": 2.08,
- "Boiling point": "4876 K",
- "Brinell hardness": "1700 MN m<sup>-2</sup>",
- "Bulk modulus": "110 GPa",
- "Coefficient of linear thermal expansion": "5.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "13310 kg m<sup>-3</sup>",
- "Electrical resistivity": "34 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 4
- ],
- "Ionic radii": {
- "4": 0.85
- },
- "Liquid range": "2370 K",
- "Melting point": "2506 K",
- "Mendeleev no": 50,
- "Mineral hardness": "5.5",
- "Molar volume": "13.44 cm<sup>3</sup>",
- "Name": "Hafnium",
- "Oxidation states": [
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.37",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "30 GPa",
- "Shannon radii": {
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.85,
- "ionic_radius": 0.71
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.97,
- "ionic_radius": 0.83
- }
- }
- }
- },
- "Superconduction temperature": "0.128 K",
- "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "3010 m s<sup>-1</sup>",
- "Vickers hardness": "1760 MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "78 GPa",
- "Metallic radius": 1.58,
- "iupac_ordering": 50,
- "IUPAC ordering": 50
- },
- "Hg": {
- "Atomic mass": 200.59,
- "Atomic no": 80,
- "Atomic orbitals": {
- "1s": -2755.022637,
- "2p": -443.848676,
- "2s": -461.27864,
- "3d": -84.845492,
- "3p": -100.328031,
- "3s": -108.597921,
- "4d": -13.019221,
- "4f": -4.110291,
- "4p": -19.636187,
- "4s": -23.222921,
- "5d": -0.452552,
- "5p": -2.261975,
- "5s": -3.423486,
- "6s": -0.205137
- },
- "Atomic radius": 1.5,
- "Atomic radius calculated": 1.71,
- "Boiling point": "629.88 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "25 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1,
- 2
- ],
- "Critical temperature": "1750 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "96 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 1,
- 2
- ],
- "Ionic radii": {
- "1": 1.33,
- "2": 1.16
- },
- "Liquid range": "395.56 K",
- "Melting point": "234.32 K",
- "Mendeleev no": 74,
- "Mineral hardness": "1.5",
- "Molar volume": "14.09 cm<sup>3</sup>",
- "Name": "Mercury",
- "Oxidation states": [
- 1,
- 2,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "73 %",
- "Refractive index": "1.000933",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "1": {
- "III": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.33,
- "ionic_radius": 1.19
- }
- }
- },
- "2": {
- "II": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- },
- "IV": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.02
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.28,
- "ionic_radius": 1.14
- }
- }
- }
- },
- "Superconduction temperature": "3.95 K",
- "Thermal conductivity": "8.3 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.55,
- "Velocity of sound": "1407 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.0,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "Hg-201": 387.6
- },
- "Metallic radius": 1.51,
- "iupac_ordering": 74,
- "IUPAC ordering": 74
- },
- "Ho": {
- "Atomic mass": 164.93032,
- "Atomic no": 67,
- "Atomic orbitals": {
- "1s": -1902.051908,
- "2p": -291.700994,
- "2s": -305.739294,
- "3d": -49.565996,
- "3p": -61.436304,
- "3s": -67.785492,
- "4d": -5.906195,
- "4f": -0.272677,
- "4p": -10.455303,
- "4s": -12.985498,
- "5p": -0.919463,
- "5s": -1.582088,
- "6s": -0.133845
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": "no data",
- "Boiling point": "2993 K",
- "Brinell hardness": "746 MN m<sup>-2</sup>",
- "Bulk modulus": "40 GPa",
- "Coefficient of linear thermal expansion": "11.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8795 kg m<sup>-3</sup>",
- "Electrical resistivity": "81.4 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>11</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 1.041
- },
- "Liquid range": "1259 K",
- "Melting point": "1734 K",
- "Mendeleev no": 23,
- "Mineral hardness": "no data",
- "Molar volume": "18.74 cm<sup>3</sup>",
- "Name": "Holmium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "0.23",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "26 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.041,
- "ionic_radius": 0.901
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.155,
- "ionic_radius": 1.015
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.212,
- "ionic_radius": 1.072
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.12
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2760 m s<sup>-1</sup>",
- "Vickers hardness": "481 MN m<sup>-2</sup>",
- "X": 1.23,
- "Youngs modulus": "65 GPa",
- "Metallic radius": 1.765,
- "iupac_ordering": 37,
- "IUPAC ordering": 37
- },
- "I": {
- "Atomic mass": 126.90447,
- "Atomic no": 53,
- "Atomic orbitals": {
- "1s": -1161.787047,
- "2p": -164.603788,
- "2s": -175.073804,
- "3d": -22.600693,
- "3p": -30.831092,
- "3s": -35.243351,
- "4d": -1.938179,
- "4p": -4.572522,
- "4s": -6.115811,
- "5p": -0.267904,
- "5s": -0.596339
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.15,
- "Boiling point": "457.4 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "7.7 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -1,
- 1,
- 3,
- 5,
- 7
- ],
- "Critical temperature": "819 K",
- "Density of solid": "4940 kg m<sup>-3</sup>",
- "Electrical resistivity": "> 10<sup>15</sup>10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>5</sup>",
- "ICSD oxidation states": [
- 5,
- -1
- ],
- "Ionic radii": {
- "-1": 2.06,
- "5": 1.09,
- "7": 0.67
- },
- "Liquid range": "70.55 K",
- "Melting point": "386.85 K",
- "Mendeleev no": 97,
- "Mineral hardness": "no data",
- "Molar volume": "25.72 cm<sup>3</sup>",
- "Name": "Iodine",
- "Oxidation states": [
- -1,
- 1,
- 3,
- 5,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-1": {
- "VI": {
- "": {
- "crystal_radius": 2.06,
- "ionic_radius": 2.2
- }
- }
- },
- "5": {
- "IIIPY": {
- "": {
- "crystal_radius": 0.58,
- "ionic_radius": 0.44
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.56,
- "ionic_radius": 0.42
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.449 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.98,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.66,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "I-127": -696.12,
- "I-129": -604.1
- },
- "Metallic radius": "no data",
- "iupac_ordering": 99,
- "IUPAC ordering": 99
- },
- "In": {
- "Atomic mass": 114.818,
- "Atomic no": 49,
- "Atomic orbitals": {
- "1s": -983.647445,
- "2p": -134.628845,
- "2s": -144.078357,
- "3d": -16.139823,
- "3p": -23.345778,
- "3s": -27.2206,
- "4d": -0.730481,
- "4p": -2.795832,
- "4s": -4.062639,
- "5p": -0.101782,
- "5s": -0.290497
- },
- "Atomic radius": 1.55,
- "Atomic radius calculated": 1.56,
- "Boiling point": "2345 K",
- "Brinell hardness": "8.83 MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "32.1 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7310 kg m<sup>-3</sup>",
- "Electrical resistivity": "8 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>1</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3
- ],
- "Ionic radii": {
- "3": 0.94
- },
- "Liquid range": "1915.25 K",
- "Melting point": "429.75 K",
- "Mendeleev no": 79,
- "Mineral hardness": "1.2",
- "Molar volume": "15.76 cm<sup>3</sup>",
- "Name": "Indium",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "IV": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.94,
- "ionic_radius": 0.8
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.06,
- "ionic_radius": 0.92
- }
- }
- }
- },
- "Superconduction temperature": "3.41 K",
- "Thermal conductivity": "82 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.93,
- "Velocity of sound": "1215 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.78,
- "Youngs modulus": "11 GPa",
- "NMR Quadrupole Moment": {
- "In-113": 759.8,
- "In-115": 770.8
- },
- "Metallic radius": 1.67,
- "iupac_ordering": 78,
- "IUPAC ordering": 78
- },
- "Ir": {
- "Atomic mass": 192.217,
- "Atomic no": 77,
- "Atomic orbitals": {
- "1s": -2543.761342,
- "2p": -405.526834,
- "2s": -422.159424,
- "3d": -75.485027,
- "3p": -90.108427,
- "3s": -97.923081,
- "4d": -10.856593,
- "4f": -2.738339,
- "4p": -16.966578,
- "4s": -20.29429,
- "5d": -0.335189,
- "5p": -1.883349,
- "5s": -2.909174,
- "6s": -0.195511
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.8,
- "Boiling point": "4701 K",
- "Brinell hardness": "1670 MN m<sup>-2</sup>",
- "Bulk modulus": "320 GPa",
- "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "22650 kg m<sup>-3</sup>",
- "Electrical resistivity": "4.7 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>7</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4,
- 5
- ],
- "Ionic radii": {
- "3": 0.82,
- "4": 0.765,
- "5": 0.71
- },
- "Liquid range": "1962 K",
- "Melting point": "2739 K",
- "Mendeleev no": 66,
- "Mineral hardness": "6.5",
- "Molar volume": "8.52 cm<sup>3</sup>",
- "Name": "Iridium",
- "Oxidation states": [
- -3,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.26",
- "Reflectivity": "78 %",
- "Refractive index": "no data",
- "Rigidity modulus": "210 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.765,
- "ionic_radius": 0.625
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- }
- }
- },
- "Superconduction temperature": "0.11 K",
- "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4825 m s<sup>-1</sup>",
- "Vickers hardness": "1760 MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "528 GPa",
- "Metallic radius": 1.357,
- "iupac_ordering": 65,
- "IUPAC ordering": 65
- },
- "K": {
- "Atomic mass": 39.0983,
- "Atomic no": 19,
- "Atomic orbitals": {
- "1s": -128.414957,
- "2p": -10.283851,
- "2s": -12.839001,
- "3p": -0.693776,
- "3s": -1.281897,
- "4s": -0.088815
- },
- "Atomic radius": 2.2,
- "Atomic radius calculated": 2.43,
- "Boiling point": "1032 K",
- "Brinell hardness": "0.363 MN m<sup>-2</sup>",
- "Bulk modulus": "3.1 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "2223 K",
- "Density of solid": "856 kg m<sup>-3</sup>",
- "Electrical resistivity": "7.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].4s<sup>1</sup>",
- "ICSD oxidation states": [
- 1
- ],
- "Ionic radii": {
- "1": 1.52
- },
- "Liquid range": "695.47 K",
- "Melting point": "336.53 K",
- "Mendeleev no": 10,
- "Mineral hardness": "0.4",
- "Molar volume": "45.94 cm<sup>3</sup>",
- "Name": "Potassium",
- "Oxidation states": [
- -1,
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "1.3 GPa",
- "Shannon radii": {
- "1": {
- "IV": {
- "": {
- "crystal_radius": 1.51,
- "ionic_radius": 1.37
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.52,
- "ionic_radius": 1.38
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.6,
- "ionic_radius": 1.46
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.65,
- "ionic_radius": 1.51
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.69,
- "ionic_radius": 1.55
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.73,
- "ionic_radius": 1.59
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.78,
- "ionic_radius": 1.64
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.75,
- "Velocity of sound": "2000 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.82,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "K-39": 58.5,
- "K-40": -73.0,
- "K-41": 71.1
- },
- "Metallic radius": 2.381,
- "iupac_ordering": 9,
- "IUPAC ordering": 9
- },
- "Kr": {
- "Atomic mass": 83.798,
- "Atomic no": 36,
- "Atomic orbitals": {
- "1s": -509.982989,
- "2p": -60.017328,
- "2s": -66.285953,
- "3d": -3.074109,
- "3p": -7.086634,
- "3s": -9.315192,
- "4p": -0.34634,
- "4s": -0.820574
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": 0.88,
- "Boiling point": "119.93 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "209.4 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
- "Liquid range": "4.14 K",
- "Max oxidation state": 0.0,
- "Melting point": "115.79 K",
- "Mendeleev no": 4,
- "Min oxidation state": 0.0,
- "Mineral hardness": "no data",
- "Molar volume": "27.99 cm<sup>3</sup>",
- "Name": "Krypton",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000427",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.00943 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.02,
- "Velocity of sound": "1120 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 3.0,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 2,
- "IUPAC ordering": 2
- },
- "La": {
- "Atomic mass": 138.90547,
- "Atomic no": 57,
- "Atomic orbitals": {
- "1s": -1355.622446,
- "2p": -198.325243,
- "2s": -209.831151,
- "3d": -30.626696,
- "3p": -39.895838,
- "3s": -44.856283,
- "4d": -3.95801,
- "4p": -7.167724,
- "4s": -9.000543,
- "5d": -0.141085,
- "5p": -0.824498,
- "5s": -1.324936,
- "6s": -0.132233
- },
- "Atomic radius": 1.95,
- "Atomic radius calculated": "no data",
- "Boiling point": "3743 K",
- "Brinell hardness": "363 MN m<sup>-2</sup>",
- "Bulk modulus": "28 GPa",
- "Coefficient of linear thermal expansion": "12.1 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6146 kg m<sup>-3</sup>",
- "Electrical resistivity": "61.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].5d<sup>1</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "3": 1.172
- },
- "Liquid range": "2550 K",
- "Melting point": "1193 K",
- "Mendeleev no": 33,
- "Mineral hardness": "2.5",
- "Molar volume": "22.39 cm<sup>3</sup>",
- "Name": "Lanthanum",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "14 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.172,
- "ionic_radius": 1.032
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.24,
- "ionic_radius": 1.1
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.3,
- "ionic_radius": 1.16
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.356,
- "ionic_radius": 1.216
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.41,
- "ionic_radius": 1.27
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.5,
- "ionic_radius": 1.36
- }
- }
- }
- },
- "Superconduction temperature": "6.00 K",
- "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2475 m s<sup>-1</sup>",
- "Vickers hardness": "491 MN m<sup>-2</sup>",
- "X": 1.1,
- "Youngs modulus": "37 GPa",
- "NMR Quadrupole Moment": {
- "La-139": 200.6
- },
- "Metallic radius": 1.877,
- "iupac_ordering": 47,
- "IUPAC ordering": 47
- },
- "Li": {
- "Atomic mass": 6.941,
- "Atomic no": 3,
- "Atomic orbitals": {
- "1s": -1.878564,
- "2s": -0.10554
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 1.67,
- "Boiling point": "1615 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "11 GPa",
- "Coefficient of linear thermal expansion": "46 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "3223 K",
- "Density of solid": "535 kg m<sup>-3</sup>",
- "Electrical resistivity": "9.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>1</sup>",
- "ICSD oxidation states": [
- 1
- ],
- "Ionic radii": {
- "1": 0.9
- },
- "Liquid range": "1161.31 K",
- "Melting point": "453.69 K",
- "Mendeleev no": 12,
- "Mineral hardness": "0.6",
- "Molar volume": "13.02 cm<sup>3</sup>",
- "Name": "Lithium",
- "Oxidation states": [
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "4.2 GPa",
- "Shannon radii": {
- "1": {
- "IV": {
- "": {
- "crystal_radius": 0.73,
- "ionic_radius": 0.59
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.06,
- "ionic_radius": 0.92
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "85 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.82,
- "Velocity of sound": "6000 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.98,
- "Youngs modulus": "4.9 GPa",
- "NMR Quadrupole Moment": {
- "Li-6": -0.808,
- "Li-7": -40.1
- },
- "Metallic radius": 1.52,
- "iupac_ordering": 11,
- "IUPAC ordering": 11
- },
- "Lr": {
- "Atomic mass": 262.0,
- "Atomic no": 103,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>.7p<sup>1</sup> (tentative)",
- "Liquid range": "no data K",
- "Melting point": "about 1900 K",
- "Mendeleev no": 34,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Lawrencium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 18,
- "IUPAC ordering": 18
- },
- "Lu": {
- "Atomic mass": 174.967,
- "Atomic no": 71,
- "Atomic orbitals": {
- "1s": -2146.885351,
- "2p": -334.330902,
- "2s": -349.390492,
- "3d": -58.592982,
- "3p": -71.538779,
- "3s": -78.462398,
- "4d": -7.113364,
- "4f": -0.568096,
- "4p": -12.250904,
- "4s": -15.08337,
- "5d": -0.103686,
- "5p": -1.111991,
- "5s": -1.872086,
- "6s": -0.155112
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.17,
- "Boiling point": "3675 K",
- "Brinell hardness": "893 MN m<sup>-2</sup>",
- "Bulk modulus": "48 GPa",
- "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "9841 kg m<sup>-3</sup>",
- "Electrical resistivity": "58 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 1.001
- },
- "Liquid range": "1750 K",
- "Melting point": "1925 K",
- "Mendeleev no": 20,
- "Mineral hardness": "no data",
- "Molar volume": "17.78 cm<sup>3</sup>",
- "Name": "Lutetium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "0.26",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "27 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.001,
- "ionic_radius": 0.861
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.117,
- "ionic_radius": 0.977
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.172,
- "ionic_radius": 1.032
- }
- }
- }
- },
- "Superconduction temperature": "0.022 K",
- "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "1160 MN m<sup>-2</sup>",
- "X": 1.27,
- "Youngs modulus": "69 GPa",
- "Metallic radius": 1.735,
- "iupac_ordering": 33,
- "IUPAC ordering": 33
- },
- "Md": {
- "Atomic mass": 258.0,
- "Atomic no": 101,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>13</sup>.7s<sup>2</sup>",
- "Liquid range": "no data K",
- "Melting point": "about 1100 K",
- "Mendeleev no": 36,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Mendelevium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 20,
- "IUPAC ordering": 20
- },
- "Mg": {
- "Atomic mass": 24.305,
- "Atomic no": 12,
- "Atomic orbitals": {
- "1s": -45.973167,
- "2p": -1.71897,
- "2s": -2.903746,
- "3s": -0.175427
- },
- "Atomic radius": 1.5,
- "Atomic radius calculated": 1.45,
- "Boiling point": "1363 K",
- "Brinell hardness": "260 MN m<sup>-2</sup>",
- "Bulk modulus": "45 GPa",
- "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "1738 kg m<sup>-3</sup>",
- "Electrical resistivity": "4.4 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 0.86
- },
- "Liquid range": "440 K",
- "Melting point": "923 K",
- "Mendeleev no": 73,
- "Mineral hardness": "2.5",
- "Molar volume": "14.00 cm<sup>3</sup>",
- "Name": "Magnesium",
- "Oxidation states": [
- 1,
- 2
- ],
- "Poissons ratio": "0.29",
- "Reflectivity": "74 %",
- "Refractive index": "no data",
- "Rigidity modulus": "17 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.8,
- "ionic_radius": 0.66
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.03,
- "ionic_radius": 0.89
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "160 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.73,
- "Velocity of sound": "4602 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.31,
- "Youngs modulus": "45 GPa",
- "NMR Quadrupole Moment": {
- "Mg-25": 199.4
- },
- "Metallic radius": 1.6,
- "iupac_ordering": 16,
- "IUPAC ordering": 16
- },
- "Mn": {
- "Atomic mass": 54.938045,
- "Atomic no": 25,
- "Atomic orbitals": {
- "1s": -233.696912,
- "2p": -23.066297,
- "2s": -26.866646,
- "3d": -0.26654,
- "3p": -1.99145,
- "3s": -3.076637,
- "4s": -0.191136
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.61,
- "Boiling point": "2334 K",
- "Brinell hardness": "196 MN m<sup>-2</sup>",
- "Bulk modulus": "120 GPa",
- "Coefficient of linear thermal expansion": "21.7 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 4,
- 7
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7470 kg m<sup>-3</sup>",
- "Electrical resistivity": "144 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 7
- ],
- "Ionic radii": {
- "2": 0.97,
- "3": 0.785,
- "4": 0.67,
- "5": 0.47,
- "6": 0.395,
- "7": 0.6
- },
- "Ionic radii hs": {
- "2": 0.97,
- "3": 0.785
- },
- "Ionic radii ls": {
- "2": 0.81,
- "3": 0.72,
- "4": 0.67,
- "5": 0.47,
- "6": 0.395,
- "7": 0.6
- },
- "Liquid range": "815 K",
- "Melting point": "1519 K",
- "Mendeleev no": 60,
- "Mineral hardness": "6.0",
- "Molar volume": "7.35 cm<sup>3</sup>",
- "Name": "Manganese",
- "Oxidation states": [
- -3,
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "High Spin": {
- "crystal_radius": 0.8,
- "ionic_radius": 0.66
- }
- },
- "V": {
- "High Spin": {
- "crystal_radius": 0.89,
- "ionic_radius": 0.75
- }
- },
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- },
- "High Spin": {
- "crystal_radius": 0.97,
- "ionic_radius": 0.83
- }
- },
- "VII": {
- "High Spin": {
- "crystal_radius": 1.04,
- "ionic_radius": 0.9
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- }
- },
- "3": {
- "V": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- },
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- },
- "High Spin": {
- "crystal_radius": 0.785,
- "ionic_radius": 0.645
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.53,
- "ionic_radius": 0.39
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.47,
- "ionic_radius": 0.33
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.395,
- "ionic_radius": 0.255
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.39,
- "ionic_radius": 0.25
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.6,
- "ionic_radius": 0.46
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "7.8 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "5150 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.55,
- "Youngs modulus": "198 GPa",
- "NMR Quadrupole Moment": {
- "Mn-55": 330.1
- },
- "Metallic radius": 1.292,
- "iupac_ordering": 61,
- "IUPAC ordering": 61
- },
- "Mo": {
- "Atomic mass": 95.94,
- "Atomic no": 42,
- "Atomic orbitals": {
- "1s": -709.232119,
- "2p": -90.791541,
- "2s": -98.503638,
- "3d": -8.257721,
- "3p": -13.71481,
- "3s": -16.681545,
- "4d": -0.153347,
- "4p": -1.39005,
- "4s": -2.234824,
- "5s": -0.14788
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 1.9,
- "Boiling point": "4912 K",
- "Brinell hardness": "1500 MN m<sup>-2</sup>",
- "Bulk modulus": "230 GPa",
- "Coefficient of linear thermal expansion": "4.8 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4,
- 6
- ],
- "Critical temperature": "no data K",
- "Density of solid": "10280 kg m<sup>-3</sup>",
- "Electrical resistivity": "5.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>1</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Ionic radii": {
- "3": 0.83,
- "4": 0.79,
- "5": 0.75,
- "6": 0.73
- },
- "Liquid range": "2016 K",
- "Melting point": "2896 K",
- "Mendeleev no": 56,
- "Mineral hardness": "5.5",
- "Molar volume": "9.38 cm<sup>3</sup>",
- "Name": "Molybdenum",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.31",
- "Reflectivity": "58 %",
- "Refractive index": "no data",
- "Rigidity modulus": "20 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.79,
- "ionic_radius": 0.65
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.6,
- "ionic_radius": 0.46
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.75,
- "ionic_radius": 0.61
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.55,
- "ionic_radius": 0.41
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.64,
- "ionic_radius": 0.5
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.73,
- "ionic_radius": 0.59
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- }
- }
- }
- },
- "Superconduction temperature": "0.915 K",
- "Thermal conductivity": "139 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "6190 m s<sup>-1</sup>",
- "Vickers hardness": "1530 MN m<sup>-2</sup>",
- "X": 2.16,
- "Youngs modulus": "329 GPa",
- "Metallic radius": 1.402,
- "iupac_ordering": 57,
- "IUPAC ordering": 57
- },
- "N": {
- "Atomic mass": 14.0067,
- "Atomic no": 7,
- "Atomic orbitals": {
- "1s": -14.011501,
- "2p": -0.266297,
- "2s": -0.676151
- },
- "Atomic radius": 0.65,
- "Atomic radius calculated": 0.56,
- "Boiling point": "77.36 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -3,
- 3,
- 5
- ],
- "Critical temperature": "126.2 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>3</sup>",
- "ICSD oxidation states": [
- 1,
- 3,
- 5,
- -1,
- -3,
- -2
- ],
- "Ionic radii": {
- "-3": 1.32,
- "3": 0.3,
- "5": 0.27
- },
- "Liquid range": "14.31 K",
- "Melting point": "63.05 K",
- "Mendeleev no": 100,
- "Mineral hardness": "no data",
- "Molar volume": "13.54 cm<sup>3</sup>",
- "Name": "Nitrogen",
- "Oxidation states": [
- -3,
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000298 (gas; liquid 1.197)(no units)",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-3": {
- "IV": {
- "": {
- "crystal_radius": 1.32,
- "ionic_radius": 1.46
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.3,
- "ionic_radius": 0.16
- }
- }
- },
- "5": {
- "III": {
- "": {
- "crystal_radius": 0.044,
- "ionic_radius": -0.104
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.27,
- "ionic_radius": 0.13
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.02583 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.55,
- "Velocity of sound": "333.6 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 3.04,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "N-14": 20.44
- },
- "Metallic radius": "no data",
- "iupac_ordering": 91,
- "IUPAC ordering": 91
- },
- "Na": {
- "Atomic mass": 22.98976928,
- "Atomic no": 11,
- "Atomic orbitals": {
- "1s": -37.719975,
- "2p": -1.060636,
- "2s": -2.063401,
- "3s": -0.103415
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": 1.9,
- "Boiling point": "1156 K",
- "Brinell hardness": "0.69 MN m<sup>-2</sup>",
- "Bulk modulus": "6.3 GPa",
- "Coefficient of linear thermal expansion": "71 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "2573 K",
- "Density of solid": "968 kg m<sup>-3</sup>",
- "Electrical resistivity": "4.9 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>1</sup>",
- "ICSD oxidation states": [
- 1
- ],
- "Ionic radii": {
- "1": 1.16
- },
- "Liquid range": "785.13 K",
- "Melting point": "370.87 K",
- "Mendeleev no": 11,
- "Mineral hardness": "0.5",
- "Molar volume": "23.78 cm<sup>3</sup>",
- "Name": "Sodium",
- "Oxidation states": [
- -1,
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "3.3 GPa",
- "Shannon radii": {
- "1": {
- "IV": {
- "": {
- "crystal_radius": 1.13,
- "ionic_radius": 0.99
- }
- },
- "V": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.02
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.12
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.32,
- "ionic_radius": 1.18
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.38,
- "ionic_radius": 1.24
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.53,
- "ionic_radius": 1.39
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.27,
- "Velocity of sound": "3200 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.93,
- "Youngs modulus": "10 GPa",
- "NMR Quadrupole Moment": {
- "Na-23": 104.1
- },
- "Metallic radius": 1.86,
- "iupac_ordering": 10,
- "IUPAC ordering": 10
- },
- "Nb": {
- "Atomic mass": 92.90638,
- "Atomic no": 41,
- "Atomic orbitals": {
- "1s": -673.76253,
- "2p": -85.272175,
- "2s": -92.74086,
- "3d": -7.339839,
- "3p": -12.552855,
- "3s": -15.393727,
- "4d": -0.125252,
- "4p": -1.250049,
- "4s": -2.036693,
- "5s": -0.144272
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 1.98,
- "Boiling point": "5017 K",
- "Brinell hardness": "736 MN m<sup>-2</sup>",
- "Bulk modulus": "170 GPa",
- "Coefficient of linear thermal expansion": "7.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8570 kg m<sup>-3</sup>",
- "Electrical resistivity": "15.2 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>4</sup>.5s<sup>1</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5
- ],
- "Ionic radii": {
- "3": 0.86,
- "4": 0.82,
- "5": 0.78
- },
- "Liquid range": "2267 K",
- "Melting point": "2750 K",
- "Mendeleev no": 53,
- "Mineral hardness": "6.0",
- "Molar volume": "10.83 cm<sup>3</sup>",
- "Name": "Niobium",
- "Oxidation states": [
- -1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "0.40",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "38 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.93,
- "ionic_radius": 0.79
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.62,
- "ionic_radius": 0.48
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.78,
- "ionic_radius": 0.64
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.88,
- "ionic_radius": 0.74
- }
- }
- }
- },
- "Superconduction temperature": "9.25 K",
- "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "3480 m s<sup>-1</sup>",
- "Vickers hardness": "1320 MN m<sup>-2</sup>",
- "X": 1.6,
- "Youngs modulus": "105 GPa",
- "Metallic radius": 1.473,
- "iupac_ordering": 54,
- "IUPAC ordering": 54
- },
- "Nd": {
- "Atomic mass": 144.242,
- "Atomic no": 60,
- "Atomic orbitals": {
- "1s": -1509.698955,
- "2p": -224.351816,
- "2s": -236.613572,
- "3d": -35.754515,
- "3p": -45.791219,
- "3s": -51.161263,
- "4d": -4.377027,
- "4f": -0.179508,
- "4p": -7.96782,
- "4s": -10.000891,
- "5p": -0.798503,
- "5s": -1.334934,
- "6s": -0.125796
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": 2.06,
- "Boiling point": "3373 K",
- "Brinell hardness": "265 MN m<sup>-2</sup>",
- "Bulk modulus": "32 GPa",
- "Coefficient of linear thermal expansion": "9.6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6800 kg m<sup>-3</sup>",
- "Electrical resistivity": "64.3 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>4</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "2": 1.43,
- "3": 1.123
- },
- "Liquid range": "2076 K",
- "Melting point": "1297 K",
- "Mendeleev no": 30,
- "Mineral hardness": "no data",
- "Molar volume": "20.59 cm<sup>3</sup>",
- "Name": "Neodymium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "16 GPa",
- "Shannon radii": {
- "2": {
- "VIII": {
- "": {
- "crystal_radius": 1.43,
- "ionic_radius": 1.29
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.49,
- "ionic_radius": 1.35
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.123,
- "ionic_radius": 0.983
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.249,
- "ionic_radius": 1.109
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.303,
- "ionic_radius": 1.163
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.41,
- "ionic_radius": 1.27
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2330 m s<sup>-1</sup>",
- "Vickers hardness": "343 MN m<sup>-2</sup>",
- "X": 1.14,
- "Youngs modulus": "41 GPa",
- "Metallic radius": 1.821,
- "iupac_ordering": 44,
- "IUPAC ordering": 44
- },
- "Ne": {
- "Atomic mass": 20.1797,
- "Atomic no": 10,
- "Atomic orbitals": {
- "1s": -30.305855,
- "2p": -0.498034,
- "2s": -1.322809
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": 0.38,
- "Boiling point": "27.07 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "44.4 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>6</sup>",
- "Liquid range": "2.51 K",
- "Max oxidation state": 0.0,
- "Melting point": "24.56 K",
- "Mendeleev no": 2,
- "Min oxidation state": 0.0,
- "Mineral hardness": "no data",
- "Molar volume": "13.23 cm<sup>3</sup>",
- "Name": "Neon",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000067",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.0491 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.54,
- "Velocity of sound": "936 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "Ne-21": 101.55
- },
- "Metallic radius": "no data",
- "iupac_ordering": 4,
- "IUPAC ordering": 4
- },
- "Ni": {
- "Atomic mass": 58.6934,
- "Atomic no": 28,
- "Atomic orbitals": {
- "1s": -297.870824,
- "2p": -30.868027,
- "2s": -35.312112,
- "3d": -0.348699,
- "3p": -2.594158,
- "3s": -3.950717,
- "4s": -0.210764
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.49,
- "Boiling point": "3186 K",
- "Brinell hardness": "700 MN m<sup>-2</sup>",
- "Bulk modulus": "180 GPa",
- "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8908 kg m<sup>-3</sup>",
- "Electrical resistivity": "7.2 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>8</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 1,
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "3": 0.74
- },
- "Ionic radii hs": {
- "3": 0.74
- },
- "Ionic radii ls": {
- "2": 0.83,
- "3": 0.7,
- "4": 0.62
- },
- "Liquid range": "1458 K",
- "Melting point": "1728 K",
- "Mendeleev no": 67,
- "Mineral hardness": "4.0",
- "Molar volume": "6.59 cm<sup>3</sup>",
- "Name": "Nickel",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.31",
- "Reflectivity": "72 %",
- "Refractive index": "no data",
- "Rigidity modulus": "76 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- },
- "IVSQ": {
- "": {
- "crystal_radius": 0.63,
- "ionic_radius": 0.49
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.77,
- "ionic_radius": 0.63
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- }
- },
- "3": {
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.7,
- "ionic_radius": 0.56
- },
- "High Spin": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- }
- },
- "4": {
- "VI": {
- "Low Spin": {
- "crystal_radius": 0.62,
- "ionic_radius": 0.48
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "91 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.63,
- "Velocity of sound": "4970 m s<sup>-1</sup>",
- "Vickers hardness": "638 MN m<sup>-2</sup>",
- "X": 1.91,
- "Youngs modulus": "200 GPa",
- "NMR Quadrupole Moment": {
- "Ni-61": 162.15
- },
- "Metallic radius": 1.246,
- "iupac_ordering": 70,
- "IUPAC ordering": 70
- },
- "No": {
- "Atomic mass": 259.0,
- "Atomic no": 102,
- "Atomic orbitals": "no data",
- "Atomic radius": "no data",
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>",
- "Liquid range": "no data K",
- "Melting point": "about 1100 K",
- "Mendeleev no": 35,
- "Mineral hardness": "no data",
- "Molar volume": "no data cm<sup>3</sup>",
- "Name": "Nobelium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.24,
- "ionic_radius": 1.1
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 19,
- "IUPAC ordering": 19
- },
- "Np": {
- "Atomic mass": 237.0,
- "Atomic no": 93,
- "Atomic orbitals": "no data",
- "Atomic radius": 1.75,
- "Atomic radius calculated": "no data",
- "Boiling point": "4273 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "20450 kg m<sup>-3</sup>",
- "Electrical resistivity": "120 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>4</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "2": 1.24,
- "3": 1.15,
- "4": 1.01,
- "5": 0.89,
- "6": 0.86,
- "7": 0.85
- },
- "Liquid range": "3363 K",
- "Melting point": "910 K",
- "Mendeleev no": 44,
- "Mineral hardness": "no data",
- "Molar volume": "11.59 cm<sup>3</sup>",
- "Name": "Neptunium",
- "Oxidation states": [
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.24,
- "ionic_radius": 1.1
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.15,
- "ionic_radius": 1.01
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.01,
- "ionic_radius": 0.87
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.12,
- "ionic_radius": 0.98
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.89,
- "ionic_radius": 0.75
- }
- }
- },
- "6": {
- "VI": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- }
- },
- "7": {
- "VI": {
- "": {
- "crystal_radius": 0.85,
- "ionic_radius": 0.71
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.36,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.503,
- "iupac_ordering": 28,
- "IUPAC ordering": 28
- },
- "O": {
- "Atomic mass": 15.9994,
- "Atomic no": 8,
- "Atomic orbitals": {
- "1s": -18.758245,
- "2p": -0.338381,
- "2s": -0.871362
- },
- "Atomic radius": 0.6,
- "Atomic radius calculated": 0.48,
- "Boiling point": "90.2 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -2
- ],
- "Critical temperature": "154.6 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>4</sup>",
- "ICSD oxidation states": [
- -2
- ],
- "Ionic radii": {
- "-2": 1.26
- },
- "Liquid range": "35.4 K",
- "Melting point": "54.8 K",
- "Mendeleev no": 101,
- "Mineral hardness": "no data",
- "Molar volume": "17.36 cm<sup>3</sup>",
- "Name": "Oxygen",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000271 (gas; liquid 1.221)(no units)",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-2": {
- "II": {
- "": {
- "crystal_radius": 1.21,
- "ionic_radius": 1.35
- }
- },
- "III": {
- "": {
- "crystal_radius": 1.22,
- "ionic_radius": 1.36
- }
- },
- "IV": {
- "": {
- "crystal_radius": 1.24,
- "ionic_radius": 1.38
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.26,
- "ionic_radius": 1.4
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.28,
- "ionic_radius": 1.42
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.02658 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.52,
- "Velocity of sound": "317.5 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 3.44,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "O-17": -25.58
- },
- "Metallic radius": "no data",
- "iupac_ordering": 97,
- "IUPAC ordering": 97
- },
- "Os": {
- "Atomic mass": 190.23,
- "Atomic no": 76,
- "Atomic orbitals": {
- "1s": -2475.238617,
- "2p": -393.15408,
- "2s": -409.522396,
- "3d": -72.497183,
- "3p": -86.837047,
- "3s": -94.501324,
- "4d": -10.176082,
- "4f": -2.321175,
- "4p": -16.119671,
- "4s": -19.362527,
- "5d": -0.296791,
- "5p": -1.757404,
- "5s": -2.738293,
- "6s": -0.191489
- },
- "Atomic radius": 1.3,
- "Atomic radius calculated": 1.85,
- "Boiling point": "5285 K",
- "Brinell hardness": "3920 MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "5.1 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "22610 kg m<sup>-3</sup>",
- "Electrical resistivity": "8.1 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>.6s<sup>2</sup>",
- "Ionic radii": {
- "4": 0.77,
- "5": 0.715,
- "6": 0.685,
- "7": 0.665,
- "8": 0.53
- },
- "Liquid range": "1979 K",
- "Melting point": "3306 K",
- "Mendeleev no": 63,
- "Mineral hardness": "7.0",
- "Molar volume": "8.42 cm<sup>3</sup>",
- "Name": "Osmium",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7,
- 8
- ],
- "Poissons ratio": "0.25",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "222 GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.77,
- "ionic_radius": 0.63
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.715,
- "ionic_radius": 0.575
- }
- }
- },
- "6": {
- "V": {
- "": {
- "crystal_radius": 0.63,
- "ionic_radius": 0.49
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.685,
- "ionic_radius": 0.545
- }
- }
- },
- "7": {
- "VI": {
- "": {
- "crystal_radius": 0.665,
- "ionic_radius": 0.525
- }
- }
- },
- "8": {
- "IV": {
- "": {
- "crystal_radius": 0.53,
- "ionic_radius": 0.39
- }
- }
- }
- },
- "Superconduction temperature": "0.66 K",
- "Thermal conductivity": "88 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4940 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.352,
- "iupac_ordering": 62,
- "IUPAC ordering": 62
- },
- "P": {
- "Atomic mass": 30.973762,
- "Atomic no": 15,
- "Atomic orbitals": {
- "1s": -76.061897,
- "2p": -4.576617,
- "2s": -6.329346,
- "3p": -0.20608,
- "3s": -0.512364
- },
- "Atomic radius": 1.0,
- "Atomic radius calculated": 0.98,
- "Boiling point": "550 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "11 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -3,
- 3,
- 5
- ],
- "Critical temperature": "994 K",
- "Density of solid": "1823 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 10 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>3</sup>",
- "ICSD oxidation states": [
- 3,
- 4,
- 5,
- -2,
- -3,
- -1
- ],
- "Ionic radii": {
- "3": 0.58,
- "5": 0.52
- },
- "Liquid range": "232.7 K",
- "Melting point": "(white P) 317.3 K",
- "Mendeleev no": 90,
- "Mineral hardness": "no data",
- "Molar volume": "17.02 cm<sup>3</sup>",
- "Name": "Phosphorus",
- "Oxidation states": [
- -3,
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.001212",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.58,
- "ionic_radius": 0.44
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.31,
- "ionic_radius": 0.17
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.43,
- "ionic_radius": 0.29
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.52,
- "ionic_radius": 0.38
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.236 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.8,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.19,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 90,
- "IUPAC ordering": 90
- },
- "Pa": {
- "Atomic mass": 231.03588,
- "Atomic no": 91,
- "Atomic orbitals": {
- "1s": -3606.333629,
- "2p": -603.470278,
- "2s": -623.870431,
- "3d": -127.781168,
- "3p": -146.485678,
- "3s": -156.466742,
- "4d": -25.933121,
- "4f": -14.105747,
- "4p": -34.48293,
- "4s": -39.064507,
- "5d": -3.659928,
- "5f": -0.316813,
- "5p": -6.709821,
- "5s": -8.463463,
- "6d": -0.142481,
- "6p": -0.799756,
- "6s": -1.287232,
- "7s": -0.129653
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": "no data",
- "Boiling point": "no data K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "15370 kg m<sup>-3</sup>",
- "Electrical resistivity": "18 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>2</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.16,
- "4": 1.04,
- "5": 0.92
- },
- "Liquid range": "no data K",
- "Melting point": "1841 K",
- "Mendeleev no": 46,
- "Mineral hardness": "no data",
- "Molar volume": "15.18 cm<sup>3</sup>",
- "Name": "Protactinium",
- "Oxidation states": [
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.18,
- "ionic_radius": 1.04
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.04,
- "ionic_radius": 0.9
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.15,
- "ionic_radius": 1.01
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.92,
- "ionic_radius": 0.78
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.05,
- "ionic_radius": 0.91
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- }
- }
- },
- "Superconduction temperature": "1.4 K",
- "Thermal conductivity": "47 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.5,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.642,
- "iupac_ordering": 30,
- "IUPAC ordering": 30
- },
- "Pb": {
- "Atomic mass": 207.2,
- "Atomic no": 82,
- "Atomic orbitals": {
- "1s": -2901.078061,
- "2p": -470.877785,
- "2s": -488.843335,
- "3d": -91.889924,
- "3p": -107.950391,
- "3s": -116.526852,
- "4d": -15.030026,
- "4f": -5.592532,
- "4p": -21.990564,
- "4s": -25.75333,
- "5d": -0.902393,
- "5p": -2.941657,
- "5s": -4.206797,
- "6p": -0.141831,
- "6s": -0.357187
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": 1.54,
- "Boiling point": "2022 K",
- "Brinell hardness": "38.3 MN m<sup>-2</sup>",
- "Bulk modulus": "46 GPa",
- "Coefficient of linear thermal expansion": "28.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "11340 kg m<sup>-3</sup>",
- "Electrical resistivity": "21 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 4
- ],
- "Ionic radii": {
- "2": 1.33,
- "4": 0.915
- },
- "Liquid range": "1421.39 K",
- "Melting point": "600.61 K",
- "Mendeleev no": 82,
- "Mineral hardness": "1.5",
- "Molar volume": "18.26 cm<sup>3</sup>",
- "Name": "Lead",
- "Oxidation states": [
- -4,
- 2,
- 4
- ],
- "Poissons ratio": "0.44",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "5.6 GPa",
- "Shannon radii": {
- "2": {
- "IVPY": {
- "": {
- "crystal_radius": 1.12,
- "ionic_radius": 0.98
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.33,
- "ionic_radius": 1.19
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.37,
- "ionic_radius": 1.23
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.43,
- "ionic_radius": 1.29
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.49,
- "ionic_radius": 1.35
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.54,
- "ionic_radius": 1.4
- }
- },
- "XI": {
- "": {
- "crystal_radius": 1.59,
- "ionic_radius": 1.45
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.63,
- "ionic_radius": 1.49
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.79,
- "ionic_radius": 0.65
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.915,
- "ionic_radius": 0.775
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.08,
- "ionic_radius": 0.94
- }
- }
- }
- },
- "Superconduction temperature": "7.2 K",
- "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.02,
- "Velocity of sound": "1260 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.33,
- "Youngs modulus": "16 GPa",
- "Metallic radius": 1.75,
- "iupac_ordering": 82,
- "IUPAC ordering": 82
- },
- "Pd": {
- "Atomic mass": 106.42,
- "Atomic no": 46,
- "Atomic orbitals": {
- "1s": -860.134909,
- "2p": -114.408286,
- "2s": -123.105078,
- "3d": -12.132197,
- "3p": -18.580798,
- "3s": -22.060898,
- "4d": -0.160771,
- "4p": -1.815215,
- "4s": -2.889173
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.69,
- "Boiling point": "3236 K",
- "Brinell hardness": "37.3 MN m<sup>-2</sup>",
- "Bulk modulus": "180 GPa",
- "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "12023 kg m<sup>-3</sup>",
- "Electrical resistivity": "10.8 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>",
- "ICSD oxidation states": [
- 2,
- 4
- ],
- "Ionic radii": {
- "1": 0.73,
- "2": 1.0,
- "3": 0.9,
- "4": 0.755
- },
- "Liquid range": "1407.95 K",
- "Melting point": "1828.05 K",
- "Mendeleev no": 69,
- "Mineral hardness": "4.75",
- "Molar volume": "8.56 cm<sup>3</sup>",
- "Name": "Palladium",
- "Oxidation states": [
- 2,
- 4
- ],
- "Poissons ratio": "0.39",
- "Reflectivity": "72 %",
- "Refractive index": "no data",
- "Rigidity modulus": "44 GPa",
- "Shannon radii": {
- "1": {
- "II": {
- "": {
- "crystal_radius": 0.73,
- "ionic_radius": 0.59
- }
- }
- },
- "2": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.78,
- "ionic_radius": 0.64
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.0,
- "ionic_radius": 0.86
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.755,
- "ionic_radius": 0.615
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.63,
- "Velocity of sound": "3070 m s<sup>-1</sup>",
- "Vickers hardness": "461 MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "121 GPa",
- "Metallic radius": 1.376,
- "iupac_ordering": 69,
- "IUPAC ordering": 69
- },
- "Pm": {
- "Atomic mass": 145.0,
- "Atomic no": 61,
- "Atomic orbitals": {
- "1s": -1562.980284,
- "2p": -233.455114,
- "2s": -245.970548,
- "3d": -37.625433,
- "3p": -47.921132,
- "3s": -53.429311,
- "4d": -4.596822,
- "4f": -0.200159,
- "4p": -8.320495,
- "4s": -10.422756,
- "5p": -0.817702,
- "5s": -1.372265,
- "6s": -0.127053
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": 2.05,
- "Boiling point": "3273 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "33 GPa",
- "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7264 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 75 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>5</sup>.6s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.11
- },
- "Liquid range": "1900 K",
- "Melting point": "1373 K",
- "Mendeleev no": 29,
- "Mineral hardness": "no data",
- "Molar volume": "20.23 cm<sup>3</sup>",
- "Name": "Promethium",
- "Oxidation states": [
- 3
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "18 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.233,
- "ionic_radius": 1.093
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.284,
- "ionic_radius": 1.144
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.13,
- "Youngs modulus": "46 GPa",
- "Metallic radius": 1.811,
- "iupac_ordering": 43,
- "IUPAC ordering": 43
- },
- "Po": {
- "Atomic mass": 210.0,
- "Atomic no": 84,
- "Atomic orbitals": {
- "1s": -3050.988417,
- "2p": -498.77192,
- "2s": -517.275843,
- "3d": -99.256068,
- "3p": -115.898384,
- "3s": -124.783683,
- "4d": -17.173307,
- "4f": -7.206499,
- "4p": -24.481337,
- "4s": -28.42254,
- "5d": -1.386458,
- "5p": -3.655382,
- "5s": -5.027447,
- "6p": -0.217889,
- "6s": -0.493528
- },
- "Atomic radius": 1.9,
- "Atomic radius calculated": 1.35,
- "Boiling point": "1235 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -2,
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "9196 kg m<sup>-3</sup>",
- "Electrical resistivity": "40 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>",
- "Ionic radii": {
- "4": 1.08,
- "6": 0.81
- },
- "Liquid range": "708 K",
- "Melting point": "527 K",
- "Mendeleev no": 91,
- "Mineral hardness": "no data",
- "Molar volume": "22.97 cm<sup>3</sup>",
- "Name": "Polonium",
- "Oxidation states": [
- -2,
- 2,
- 4,
- 6
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.08,
- "ionic_radius": 0.94
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.22,
- "ionic_radius": 1.08
- }
- }
- },
- "6": {
- "VI": {
- "": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "20 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.97,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.0,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.53,
- "iupac_ordering": 93,
- "IUPAC ordering": 93
- },
- "Pr": {
- "Atomic mass": 140.90765,
- "Atomic no": 59,
- "Atomic orbitals": {
- "1s": -1457.338067,
- "2p": -215.418313,
- "2s": -227.426363,
- "3d": -33.913996,
- "3p": -43.692548,
- "3s": -48.924994,
- "4d": -4.154228,
- "4f": -0.155138,
- "4p": -7.613108,
- "4s": -9.577447,
- "5p": -0.778046,
- "5s": -1.296106,
- "6s": -0.124465
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": 2.47,
- "Boiling point": "3563 K",
- "Brinell hardness": "481 MN m<sup>-2</sup>",
- "Bulk modulus": "29 GPa",
- "Coefficient of linear thermal expansion": "6.7 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6640 kg m<sup>-3</sup>",
- "Electrical resistivity": "70 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>3</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4
- ],
- "Ionic radii": {
- "3": 1.13,
- "4": 0.99
- },
- "Liquid range": "2355 K",
- "Melting point": "1208 K",
- "Mendeleev no": 31,
- "Mineral hardness": "no data",
- "Molar volume": "20.80 cm<sup>3</sup>",
- "Name": "Praseodymium",
- "Oxidation states": [
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "15 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.13,
- "ionic_radius": 0.99
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.266,
- "ionic_radius": 1.126
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.319,
- "ionic_radius": 1.179
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.99,
- "ionic_radius": 0.85
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2280 m s<sup>-1</sup>",
- "Vickers hardness": "400 MN m<sup>-2</sup>",
- "X": 1.13,
- "Youngs modulus": "37 GPa",
- "Metallic radius": 1.828,
- "iupac_ordering": 45,
- "IUPAC ordering": 45
- },
- "Pt": {
- "Atomic mass": 195.084,
- "Atomic no": 78,
- "Atomic orbitals": {
- "1s": -2613.096532,
- "2p": -417.96053,
- "2s": -434.858003,
- "3d": -78.400271,
- "3p": -93.309108,
- "3s": -101.274869,
- "4d": -11.419476,
- "4f": -3.038049,
- "4p": -17.697297,
- "4s": -21.110651,
- "5d": -0.273634,
- "5p": -1.884256,
- "5s": -2.950526,
- "6s": -0.161308
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.77,
- "Boiling point": "4098 K",
- "Brinell hardness": "392 MN m<sup>-2</sup>",
- "Bulk modulus": "230 GPa",
- "Coefficient of linear thermal expansion": "8.8 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "21090 kg m<sup>-3</sup>",
- "Electrical resistivity": "10.6 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>9</sup>.6s<sup>1</sup>",
- "Ionic radii": {
- "2": 0.94,
- "4": 0.765,
- "5": 0.71
- },
- "Liquid range": "2056.6 K",
- "Melting point": "2041.4 K",
- "Mendeleev no": 68,
- "Mineral hardness": "3.5",
- "Molar volume": "9.09 cm<sup>3</sup>",
- "Name": "Platinum",
- "Oxidation states": [
- -2,
- 2,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.38",
- "Reflectivity": "73 %",
- "Refractive index": "no data",
- "Rigidity modulus": "61 GPa",
- "Shannon radii": {
- "2": {
- "IVSQ": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.94,
- "ionic_radius": 0.8
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.765,
- "ionic_radius": 0.625
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.71,
- "ionic_radius": 0.57
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.75,
- "Velocity of sound": "2680 m s<sup>-1</sup>",
- "Vickers hardness": "549 MN m<sup>-2</sup>",
- "X": 2.28,
- "Youngs modulus": "168 GPa",
- "Metallic radius": 1.387,
- "iupac_ordering": 68,
- "IUPAC ordering": 68
- },
- "Pu": {
- "Atomic mass": 244.0,
- "Atomic no": 94,
- "Atomic orbitals": "no data",
- "Atomic radius": 1.75,
- "Atomic radius calculated": "no data",
- "Boiling point": "3503 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "19816 kg m<sup>-3</sup>",
- "Electrical resistivity": "150 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>6</sup>.7s<sup>2</sup>",
- "Ionic radii": {
- "3": 1.14,
- "4": 1.0,
- "5": 0.88,
- "6": 0.85
- },
- "Liquid range": "2590.5 K",
- "Melting point": "912.5 K",
- "Mendeleev no": 43,
- "Mineral hardness": "no data",
- "Molar volume": "12.29 cm<sup>3</sup>",
- "Name": "Plutonium",
- "Oxidation states": [
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "0.21",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "43 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.0,
- "ionic_radius": 0.86
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.88,
- "ionic_radius": 0.74
- }
- }
- },
- "6": {
- "VI": {
- "": {
- "crystal_radius": 0.85,
- "ionic_radius": 0.71
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2260 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.28,
- "Youngs modulus": "96 GPa",
- "Metallic radius": 1.523,
- "iupac_ordering": 27,
- "IUPAC ordering": 27
- },
- "Ra": {
- "Atomic mass": 226.0,
- "Atomic no": 88,
- "Atomic orbitals": {
- "1s": -3362.736563,
- "2p": -557.513214,
- "2s": -577.101208,
- "3d": -115.306476,
- "3p": -133.12325,
- "3s": -142.632426,
- "4d": -22.208125,
- "4f": -11.181066,
- "4p": -30.221208,
- "4s": -34.525628,
- "5d": -2.819853,
- "5p": -5.547203,
- "5s": -7.139137,
- "6p": -0.634674,
- "6s": -1.05135,
- "7s": -0.113732
- },
- "Atomic radius": 2.15,
- "Atomic radius calculated": "no data",
- "Boiling point": "2010 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "5000 kg m<sup>-3</sup>",
- "Electrical resistivity": "100 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].7s<sup>2</sup>",
- "Ionic radii": {
- "2": 1.62
- },
- "Liquid range": "1037 K",
- "Melting point": "973 K",
- "Mendeleev no": 13,
- "Mineral hardness": "no data",
- "Molar volume": "41.09 cm<sup>3</sup>",
- "Name": "Radium",
- "Oxidation states": [
- 2
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "2": {
- "VIII": {
- "": {
- "crystal_radius": 1.62,
- "ionic_radius": 1.48
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.84,
- "ionic_radius": 1.7
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "19 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.83,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.9,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "Ra-223": 1210.3
- },
- "Metallic radius": 2.293,
- "iupac_ordering": 12,
- "IUPAC ordering": 12
- },
- "Rb": {
- "Atomic mass": 85.4678,
- "Atomic no": 37,
- "Atomic orbitals": {
- "1s": -540.957115,
- "2p": -64.784678,
- "2s": -71.291202,
- "3d": -3.915508,
- "3p": -8.165416,
- "3s": -10.513861,
- "4p": -0.59217,
- "4s": -1.135051,
- "5s": -0.085375
- },
- "Atomic radius": 2.35,
- "Atomic radius calculated": 2.65,
- "Boiling point": "961 K",
- "Brinell hardness": "0.216 MN m<sup>-2</sup>",
- "Bulk modulus": "2.5 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1
- ],
- "Critical temperature": "2093 K",
- "Density of solid": "1532 kg m<sup>-3</sup>",
- "Electrical resistivity": "13.3 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].5s<sup>1</sup>",
- "ICSD oxidation states": [
- 1
- ],
- "Ionic radii": {
- "1": 1.66
- },
- "Liquid range": "648.54 K",
- "Melting point": "312.46 K",
- "Mendeleev no": 9,
- "Mineral hardness": "0.3",
- "Molar volume": "55.76 cm<sup>3</sup>",
- "Name": "Rubidium",
- "Oxidation states": [
- 1
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "1": {
- "VI": {
- "": {
- "crystal_radius": 1.66,
- "ionic_radius": 1.52
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.7,
- "ionic_radius": 1.56
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.75,
- "ionic_radius": 1.61
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.77,
- "ionic_radius": 1.63
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.8,
- "ionic_radius": 1.66
- }
- },
- "XI": {
- "": {
- "crystal_radius": 1.83,
- "ionic_radius": 1.69
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.86,
- "ionic_radius": 1.72
- }
- },
- "XIV": {
- "": {
- "crystal_radius": 1.97,
- "ionic_radius": 1.83
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "58 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 3.03,
- "Velocity of sound": "1300 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.82,
- "Youngs modulus": "2.4 GPa",
- "Metallic radius": 2.537,
- "iupac_ordering": 8,
- "IUPAC ordering": 8
- },
- "Re": {
- "Atomic mass": 186.207,
- "Atomic no": 75,
- "Atomic orbitals": {
- "1s": -2407.665572,
- "2p": -380.982869,
- "2s": -397.087707,
- "3d": -69.57676,
- "3p": -83.634578,
- "3s": -91.149193,
- "4d": -9.516816,
- "4f": -1.92508,
- "4p": -15.295495,
- "4s": -18.454325,
- "5d": -0.258639,
- "5p": -1.631227,
- "5s": -2.567348,
- "6s": -0.186859
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.88,
- "Boiling point": "5869 K",
- "Brinell hardness": "1320 MN m<sup>-2</sup>",
- "Bulk modulus": "370 GPa",
- "Coefficient of linear thermal expansion": "6.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "21020 kg m<sup>-3</sup>",
- "Electrical resistivity": "18 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Ionic radii": {
- "4": 0.77,
- "5": 0.72,
- "6": 0.69,
- "7": 0.67
- },
- "Liquid range": "2410 K",
- "Melting point": "3459 K",
- "Mendeleev no": 58,
- "Mineral hardness": "7.0",
- "Molar volume": "8.86 cm<sup>3</sup>",
- "Name": "Rhenium",
- "Oxidation states": [
- -3,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "0.30",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "178 GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.77,
- "ionic_radius": 0.63
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- }
- },
- "6": {
- "VI": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.52,
- "ionic_radius": 0.38
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- }
- }
- },
- "Superconduction temperature": "1.70 K",
- "Thermal conductivity": "48 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4700 m s<sup>-1</sup>",
- "Vickers hardness": "2450 MN m<sup>-2</sup>",
- "X": 1.9,
- "Youngs modulus": "463 GPa",
- "Metallic radius": 1.375,
- "iupac_ordering": 59,
- "IUPAC ordering": 59
- },
- "Rh": {
- "Atomic mass": 102.9055,
- "Atomic no": 45,
- "Atomic orbitals": {
- "1s": -821.136773,
- "2p": -108.357665,
- "2s": -116.80695,
- "3d": -11.21725,
- "3p": -17.415299,
- "3s": -20.765603,
- "4d": -0.239422,
- "4p": -1.806456,
- "4s": -2.825505,
- "5s": -0.154624
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.73,
- "Boiling point": "3968 K",
- "Brinell hardness": "1100 MN m<sup>-2</sup>",
- "Bulk modulus": "380 GPa",
- "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "12450 kg m<sup>-3</sup>",
- "Electrical resistivity": "4.3 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>8</sup>.5s<sup>1</sup>",
- "ICSD oxidation states": [
- 3,
- 4
- ],
- "Ionic radii": {
- "3": 0.805,
- "4": 0.74,
- "5": 0.69
- },
- "Liquid range": "1731 K",
- "Melting point": "2237 K",
- "Mendeleev no": 65,
- "Mineral hardness": "6.0",
- "Molar volume": "8.28 cm<sup>3</sup>",
- "Name": "Rhodium",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.26",
- "Reflectivity": "84 %",
- "Refractive index": "no data",
- "Rigidity modulus": "150 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.805,
- "ionic_radius": 0.665
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4700 m s<sup>-1</sup>",
- "Vickers hardness": "1246 MN m<sup>-2</sup>",
- "X": 2.28,
- "Youngs modulus": "275 GPa",
- "Metallic radius": 1.345,
- "iupac_ordering": 66,
- "IUPAC ordering": 66
- },
- "Rn": {
- "Atomic mass": 220.0,
- "Atomic no": 86,
- "Atomic orbitals": {
- "1s": -3204.756288,
- "2p": -527.533025,
- "2s": -546.57796,
- "3d": -106.945006,
- "3p": -124.172862,
- "3s": -133.369144,
- "4d": -19.449994,
- "4f": -8.953318,
- "4p": -27.108985,
- "4s": -31.230804,
- "5d": -1.911329,
- "5p": -4.408702,
- "5s": -5.889683,
- "6p": -0.29318,
- "6s": -0.62657
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": 1.2,
- "Boiling point": "211.3 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "377 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>",
- "Liquid range": "9.3 K",
- "Max oxidation state": 0.0,
- "Melting point": "202 K",
- "Mendeleev no": 6,
- "Min oxidation state": 0.0,
- "Mineral hardness": "no data",
- "Molar volume": "50.50 cm<sup>3</sup>",
- "Name": "Radon",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.00361 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.2,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 0,
- "IUPAC ordering": 0
- },
- "Ru": {
- "Atomic mass": 101.07,
- "Atomic no": 44,
- "Atomic orbitals": {
- "1s": -782.918621,
- "2p": -102.333649,
- "2s": -110.536054,
- "3d": -10.195668,
- "3p": -16.145217,
- "3s": -19.366692,
- "4d": -0.210375,
- "4p": -1.667549,
- "4s": -2.628363,
- "5s": -0.152834
- },
- "Atomic radius": 1.3,
- "Atomic radius calculated": 1.78,
- "Boiling point": "4423 K",
- "Brinell hardness": "2160 MN m<sup>-2</sup>",
- "Bulk modulus": "220 GPa",
- "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "12370 kg m<sup>-3</sup>",
- "Electrical resistivity": "7.1 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>7</sup>.5s<sup>1</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Ionic radii": {
- "3": 0.82,
- "4": 0.76,
- "5": 0.705,
- "7": 0.52,
- "8": 0.5
- },
- "Liquid range": "1816 K",
- "Melting point": "2607 K",
- "Mendeleev no": 62,
- "Mineral hardness": "6.5",
- "Molar volume": "8.17 cm<sup>3</sup>",
- "Name": "Ruthenium",
- "Oxidation states": [
- -2,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7,
- 8
- ],
- "Poissons ratio": "0.30",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "173 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.705,
- "ionic_radius": 0.565
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.52,
- "ionic_radius": 0.38
- }
- }
- },
- "8": {
- "IV": {
- "": {
- "crystal_radius": 0.5,
- "ionic_radius": 0.36
- }
- }
- }
- },
- "Superconduction temperature": "0.49 K",
- "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "5970 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.2,
- "Youngs modulus": "447 GPa",
- "Metallic radius": 1.339,
- "iupac_ordering": 63,
- "IUPAC ordering": 63
- },
- "S": {
- "Atomic mass": 32.065,
- "Atomic no": 16,
- "Atomic orbitals": {
- "1s": -87.789937,
- "2p": -5.751257,
- "2s": -7.69994,
- "3p": -0.261676,
- "3s": -0.630912
- },
- "Atomic radius": 1.0,
- "Atomic radius calculated": 0.88,
- "Boiling point": "717.87 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "7.7 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -2,
- 2,
- 4,
- 6
- ],
- "Critical temperature": "1314 K",
- "Density of solid": "1960 kg m<sup>-3</sup>",
- "Electrical resistivity": "> 10<sup>23</sup>10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>",
- "ICSD oxidation states": [
- -1,
- 2,
- 4,
- -2,
- 6
- ],
- "Ionic radii": {
- "-2": 1.7,
- "4": 0.51,
- "6": 0.43
- },
- "Liquid range": "329.51 K",
- "Melting point": "388.36 K",
- "Mendeleev no": 94,
- "Mineral hardness": "2.0",
- "Molar volume": "15.53 cm<sup>3</sup>",
- "Name": "Sulfur",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.001111",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "-2": {
- "VI": {
- "": {
- "crystal_radius": 1.7,
- "ionic_radius": 1.84
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.51,
- "ionic_radius": 0.37
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.26,
- "ionic_radius": 0.12
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.43,
- "ionic_radius": 0.29
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.205 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.8,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.58,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "S-33": -67.8,
- "S-35": 47.1
- },
- "Metallic radius": "no data",
- "iupac_ordering": 96,
- "IUPAC ordering": 96
- },
- "Sb": {
- "Atomic mass": 121.76,
- "Atomic no": 51,
- "Atomic orbitals": {
- "1s": -1070.823495,
- "2p": -149.214271,
- "2s": -159.171745,
- "3d": -19.239895,
- "3p": -26.956184,
- "3s": -31.098242,
- "4d": -1.297338,
- "4p": -3.646579,
- "4s": -5.04964,
- "5p": -0.185623,
- "5s": -0.445605
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 1.33,
- "Boiling point": "1860 K",
- "Brinell hardness": "294 MN m<sup>-2</sup>",
- "Bulk modulus": "42 GPa",
- "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -3,
- 3,
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6697 kg m<sup>-3</sup>",
- "Electrical resistivity": "40 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>3</sup>",
- "ICSD oxidation states": [
- -2,
- 3,
- 5,
- -1,
- -3
- ],
- "Ionic radii": {
- "3": 0.9,
- "5": 0.76
- },
- "Liquid range": "956.22 K",
- "Melting point": "903.78 K",
- "Mendeleev no": 88,
- "Mineral hardness": "3.0",
- "Molar volume": "18.19 cm<sup>3</sup>",
- "Name": "Antimony",
- "Oxidation states": [
- -3,
- 3,
- 5
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "55 %",
- "Refractive index": "no data",
- "Rigidity modulus": "20 GPa",
- "Shannon radii": {
- "3": {
- "IVPY": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.94,
- "ionic_radius": 0.8
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "24 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.06,
- "Velocity of sound": "3420 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.05,
- "Youngs modulus": "55 GPa",
- "NMR Quadrupole Moment": {
- "Sb-121": -543.11,
- "Sb-123": -692.14
- },
- "Metallic radius": 1.61,
- "iupac_ordering": 88,
- "IUPAC ordering": 88
- },
- "Sc": {
- "Atomic mass": 44.955912,
- "Atomic no": 21,
- "Atomic orbitals": {
- "1s": -160.184109,
- "2p": -14.240006,
- "2s": -17.206464,
- "3d": -0.13108,
- "3p": -1.233165,
- "3s": -1.988378,
- "4s": -0.156478
- },
- "Atomic radius": 1.6,
- "Atomic radius calculated": 1.84,
- "Boiling point": "3103 K",
- "Brinell hardness": "750 MN m<sup>-2</sup>",
- "Bulk modulus": "57 GPa",
- "Coefficient of linear thermal expansion": "10.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2985 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 55 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>1</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "3": 0.885
- },
- "Liquid range": "1289 K",
- "Melting point": "1814 K",
- "Mendeleev no": 19,
- "Mineral hardness": "no data",
- "Molar volume": "15.00 cm<sup>3</sup>",
- "Name": "Scandium",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "29 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.885,
- "ionic_radius": 0.745
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.01,
- "ionic_radius": 0.87
- }
- }
- }
- },
- "Superconduction temperature": "0.05 (under pressure)K",
- "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.11,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.36,
- "Youngs modulus": "74 GPa",
- "NMR Quadrupole Moment": {
- "Sc-45": -220.2
- },
- "Metallic radius": 1.641,
- "iupac_ordering": 49,
- "IUPAC ordering": 49
- },
- "Se": {
- "Atomic mass": 78.96,
- "Atomic no": 34,
- "Atomic orbitals": {
- "1s": -451.300258,
- "2p": -51.514388,
- "2s": -57.311948,
- "3d": -2.011392,
- "3p": -5.553517,
- "3s": -7.547186,
- "4p": -0.245806,
- "4s": -0.621248
- },
- "Atomic radius": 1.15,
- "Atomic radius calculated": 1.03,
- "Boiling point": "958 K",
- "Brinell hardness": "736 MN m<sup>-2</sup>",
- "Bulk modulus": "8.3 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -2,
- 2,
- 4,
- 6
- ],
- "Critical temperature": "1766 K",
- "Density of solid": "4819 kg m<sup>-3</sup>",
- "Electrical resistivity": "high 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>",
- "ICSD oxidation states": [
- -1,
- 4,
- -2,
- 6
- ],
- "Ionic radii": {
- "-2": 1.84,
- "4": 0.64,
- "6": 0.56
- },
- "Liquid range": "464 K",
- "Melting point": "494 K",
- "Mendeleev no": 93,
- "Mineral hardness": "2.0",
- "Molar volume": "16.42 cm<sup>3</sup>",
- "Name": "Selenium",
- "Oxidation states": [
- -2,
- 2,
- 4,
- 6
- ],
- "Poissons ratio": "0.33",
- "Reflectivity": "no data %",
- "Refractive index": "1.000895",
- "Rigidity modulus": "3.7 GPa",
- "Shannon radii": {
- "-2": {
- "VI": {
- "": {
- "crystal_radius": 1.84,
- "ionic_radius": 1.98
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.64,
- "ionic_radius": 0.5
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.42,
- "ionic_radius": 0.28
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.56,
- "ionic_radius": 0.42
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.52 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.9,
- "Velocity of sound": "3350 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.55,
- "Youngs modulus": "10 GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 95,
- "IUPAC ordering": 95
- },
- "Si": {
- "Atomic mass": 28.0855,
- "Atomic no": 14,
- "Atomic orbitals": {
- "1s": -65.184426,
- "2p": -3.514938,
- "2s": -5.075056,
- "3p": -0.153293,
- "3s": -0.398139
- },
- "Atomic radius": 1.1,
- "Atomic radius calculated": 1.11,
- "Boiling point": "3173 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "100 GPa",
- "Coefficient of linear thermal expansion": "2.6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -4,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2330 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 100000 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
- "ICSD oxidation states": [
- -4,
- 4
- ],
- "Ionic radii": {
- "4": 0.54
- },
- "Liquid range": "1486 K",
- "Melting point": "1687 K",
- "Mendeleev no": 85,
- "Mineral hardness": "6.5",
- "Molar volume": "12.06 cm<sup>3</sup>",
- "Name": "Silicon",
- "Oxidation states": [
- -4,
- -3,
- -2,
- -1,
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "28 %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.4,
- "ionic_radius": 0.26
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.54,
- "ionic_radius": 0.4
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.1,
- "Velocity of sound": "2200 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.9,
- "Youngs modulus": "47 GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 85,
- "IUPAC ordering": 85
- },
- "Sm": {
- "Atomic mass": 150.36,
- "Atomic no": 62,
- "Atomic orbitals": {
- "1s": -1617.183426,
- "2p": -242.729726,
- "2s": -255.498846,
- "3d": -39.528656,
- "3p": -50.08426,
- "3s": -55.731133,
- "4d": -4.814978,
- "4f": -0.21776,
- "4p": -8.672685,
- "4s": -10.844667,
- "5p": -0.835987,
- "5s": -1.408552,
- "6s": -0.128259
- },
- "Atomic radius": 1.85,
- "Atomic radius calculated": 2.38,
- "Boiling point": "2076 K",
- "Brinell hardness": "441 MN m<sup>-2</sup>",
- "Bulk modulus": "38 GPa",
- "Coefficient of linear thermal expansion": "12.7 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7353 kg m<sup>-3</sup>",
- "Electrical resistivity": "94 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>6</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "2": 1.36,
- "3": 1.0979999999999999
- },
- "Liquid range": "731 K",
- "Melting point": "1345 K",
- "Mendeleev no": 28,
- "Mineral hardness": "no data",
- "Molar volume": "19.98 cm<sup>3</sup>",
- "Name": "Samarium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.27",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "20 GPa",
- "Shannon radii": {
- "2": {
- "VII": {
- "": {
- "crystal_radius": 1.36,
- "ionic_radius": 1.22
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.41,
- "ionic_radius": 1.27
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.46,
- "ionic_radius": 1.32
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.098,
- "ionic_radius": 0.958
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.02
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.219,
- "ionic_radius": 1.079
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.272,
- "ionic_radius": 1.132
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.38,
- "ionic_radius": 1.24
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2130 m s<sup>-1</sup>",
- "Vickers hardness": "412 MN m<sup>-2</sup>",
- "X": 1.17,
- "Youngs modulus": "50 GPa",
- "Metallic radius": 1.804,
- "iupac_ordering": 42,
- "IUPAC ordering": 42
- },
- "Sn": {
- "Atomic mass": 118.71,
- "Atomic no": 50,
- "Atomic orbitals": {
- "1s": -1026.762169,
- "2p": -141.821093,
- "2s": -151.523991,
- "3d": -17.657276,
- "3p": -25.117913,
- "3s": -29.125969,
- "4d": -1.004952,
- "4p": -3.211998,
- "4s": -4.546335,
- "5p": -0.14445,
- "5s": -0.369349
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 1.45,
- "Boiling point": "2875 K",
- "Brinell hardness": "51 MN m<sup>-2</sup>",
- "Bulk modulus": "58 GPa",
- "Coefficient of linear thermal expansion": "22 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -4,
- 2,
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7310 kg m<sup>-3</sup>",
- "Electrical resistivity": "11.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "4": 0.83
- },
- "Liquid range": "2369.92 K",
- "Melting point": "505.08 K",
- "Mendeleev no": 83,
- "Mineral hardness": "1.5",
- "Molar volume": "16.29 cm<sup>3</sup>",
- "Name": "Tin",
- "Oxidation states": [
- -4,
- 2,
- 4
- ],
- "Poissons ratio": "0.36",
- "Reflectivity": "54 %",
- "Refractive index": "no data",
- "Rigidity modulus": "18 GPa",
- "Shannon radii": {
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.69,
- "ionic_radius": 0.55
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.89,
- "ionic_radius": 0.75
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.95,
- "ionic_radius": 0.81
- }
- }
- }
- },
- "Superconduction temperature": "3.72 K",
- "Thermal conductivity": "67 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.17,
- "Velocity of sound": "2500 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.96,
- "Youngs modulus": "50 GPa",
- "NMR Quadrupole Moment": {
- "Sn-119": -132.1
- },
- "Metallic radius": 1.58,
- "iupac_ordering": 83,
- "IUPAC ordering": 83
- },
- "Sr": {
- "Atomic mass": 87.62,
- "Atomic no": 38,
- "Atomic orbitals": {
- "1s": -572.870169,
- "2p": -69.745941,
- "2s": -76.491823,
- "3d": -4.813498,
- "3p": -9.301863,
- "3s": -11.771585,
- "4p": -0.844489,
- "4s": -1.455317,
- "5s": -0.131793
- },
- "Atomic radius": 2.0,
- "Atomic radius calculated": 2.19,
- "Boiling point": "1655 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "22.5 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "2630 kg m<sup>-3</sup>",
- "Electrical resistivity": "13.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].5s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 1.32
- },
- "Liquid range": "605 K",
- "Melting point": "1050 K",
- "Mendeleev no": 15,
- "Mineral hardness": "1.5",
- "Molar volume": "33.94 cm<sup>3</sup>",
- "Name": "Strontium",
- "Oxidation states": [
- 2
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "6.1 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.32,
- "ionic_radius": 1.18
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.35,
- "ionic_radius": 1.21
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.4,
- "ionic_radius": 1.26
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.45,
- "ionic_radius": 1.31
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.5,
- "ionic_radius": 1.36
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.58,
- "ionic_radius": 1.44
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.49,
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 0.95,
- "Youngs modulus": "no data GPa",
- "NMR Quadrupole Moment": {
- "Sr-87": 305.2
- },
- "Metallic radius": 2.151,
- "iupac_ordering": 14,
- "IUPAC ordering": 14
- },
- "Ta": {
- "Atomic mass": 180.94788,
- "Atomic no": 73,
- "Atomic orbitals": {
- "1s": -2275.371387,
- "2p": -357.248334,
- "2s": -372.828724,
- "3d": -63.942521,
- "3p": -77.440942,
- "3s": -84.658467,
- "4d": -8.265848,
- "4f": -1.199347,
- "4p": -13.71981,
- "4s": -16.713337,
- "5d": -0.182464,
- "5p": -1.37653,
- "5s": -2.223807,
- "6s": -0.174814
- },
- "Atomic radius": 1.45,
- "Atomic radius calculated": 2.0,
- "Boiling point": "5731 K",
- "Brinell hardness": "800 MN m<sup>-2</sup>",
- "Bulk modulus": "200 GPa",
- "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "16650 kg m<sup>-3</sup>",
- "Electrical resistivity": "13.5 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4,
- 5
- ],
- "Ionic radii": {
- "3": 0.86,
- "4": 0.82,
- "5": 0.78
- },
- "Liquid range": "2441 K",
- "Melting point": "3290 K",
- "Mendeleev no": 52,
- "Mineral hardness": "6.5",
- "Molar volume": "10.85 cm<sup>3</sup>",
- "Name": "Tantalum",
- "Oxidation states": [
- -1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "0.34",
- "Reflectivity": "78 %",
- "Refractive index": "no data",
- "Rigidity modulus": "69 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.78,
- "ionic_radius": 0.64
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.83,
- "ionic_radius": 0.69
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.88,
- "ionic_radius": 0.74
- }
- }
- }
- },
- "Superconduction temperature": "4.47 K",
- "Thermal conductivity": "57 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "3400 m s<sup>-1</sup>",
- "Vickers hardness": "873 MN m<sup>-2</sup>",
- "X": 1.5,
- "Youngs modulus": "186 GPa",
- "Metallic radius": 1.47,
- "iupac_ordering": 53,
- "IUPAC ordering": 53
- },
- "Tb": {
- "Atomic mass": 158.92535,
- "Atomic no": 65,
- "Atomic orbitals": {
- "1s": -1785.331942,
- "2p": -271.590585,
- "2s": -285.121013,
- "3d": -45.443863,
- "3p": -56.785113,
- "3s": -62.851563,
- "4d": -5.467662,
- "4f": -0.256311,
- "4p": -9.735637,
- "4s": -12.120486,
- "5p": -0.88723,
- "5s": -1.513669,
- "6s": -0.131677
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.25,
- "Boiling point": "3503 K",
- "Brinell hardness": "677 MN m<sup>-2</sup>",
- "Bulk modulus": "38.7 GPa",
- "Coefficient of linear thermal expansion": "10.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "8219 kg m<sup>-3</sup>",
- "Electrical resistivity": "115 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>9</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4
- ],
- "Ionic radii": {
- "3": 1.063,
- "4": 0.9
- },
- "Liquid range": "1874 K",
- "Melting point": "1629 K",
- "Mendeleev no": 26,
- "Mineral hardness": "no data",
- "Molar volume": "19.30 cm<sup>3</sup>",
- "Name": "Terbium",
- "Oxidation states": [
- 1,
- 3,
- 4
- ],
- "Poissons ratio": "0.26",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "22 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.063,
- "ionic_radius": 0.923
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.12,
- "ionic_radius": 0.98
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.18,
- "ionic_radius": 1.04
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.235,
- "ionic_radius": 1.095
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.02,
- "ionic_radius": 0.88
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2620 m s<sup>-1</sup>",
- "Vickers hardness": "863 MN m<sup>-2</sup>",
- "X": 1.1,
- "Youngs modulus": "56 GPa",
- "Metallic radius": 1.781,
- "iupac_ordering": 39,
- "IUPAC ordering": 39
- },
- "Tc": {
- "Atomic mass": 98.0,
- "Atomic no": 43,
- "Atomic orbitals": {
- "1s": -745.742024,
- "2p": -96.61021,
- "2s": -104.567508,
- "3d": -9.33986,
- "3p": -15.041738,
- "3s": -18.135303,
- "4d": -0.270262,
- "4p": -1.64323,
- "4s": -2.550712,
- "5s": -0.183636
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.83,
- "Boiling point": "4538 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4,
- 7
- ],
- "Critical temperature": "no data K",
- "Density of solid": "11500 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 22 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>2</sup>",
- "Ionic radii": {
- "4": 0.785,
- "5": 0.74,
- "7": 0.7
- },
- "Liquid range": "2108 K",
- "Melting point": "2430 K",
- "Mendeleev no": 59,
- "Mineral hardness": "no data",
- "Molar volume": "8.63 cm<sup>3</sup>",
- "Name": "Technetium",
- "Oxidation states": [
- -3,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6,
- 7
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.785,
- "ionic_radius": 0.645
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- }
- },
- "7": {
- "IV": {
- "": {
- "crystal_radius": 0.51,
- "ionic_radius": 0.37
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.7,
- "ionic_radius": 0.56
- }
- }
- }
- },
- "Superconduction temperature": "7.8 K",
- "Thermal conductivity": "51 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.9,
- "Youngs modulus": "no data GPa",
- "Metallic radius": 1.363,
- "iupac_ordering": 60,
- "IUPAC ordering": 60
- },
- "Te": {
- "Atomic mass": 127.6,
- "Atomic no": 52,
- "Atomic orbitals": {
- "1s": -1115.831819,
- "2p": -156.808583,
- "2s": -167.021776,
- "3d": -20.887801,
- "3p": -28.860685,
- "3s": -33.137485,
- "4d": -1.608381,
- "4p": -4.100084,
- "4s": -5.572846,
- "5p": -0.226594,
- "5s": -0.520997
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.23,
- "Boiling point": "1261 K",
- "Brinell hardness": "180 MN m<sup>-2</sup>",
- "Bulk modulus": "65 GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- -2,
- 2,
- 4,
- 6
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6240 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 10000 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>",
- "ICSD oxidation states": [
- -2,
- 4,
- -1,
- 6
- ],
- "Ionic radii": {
- "-2": 2.07,
- "4": 1.11,
- "6": 0.7
- },
- "Liquid range": "538.34 K",
- "Melting point": "722.66 K",
- "Mendeleev no": 92,
- "Mineral hardness": "2.25",
- "Molar volume": "20.46 cm<sup>3</sup>",
- "Name": "Tellurium",
- "Oxidation states": [
- -2,
- 2,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "no data",
- "Reflectivity": "50 %",
- "Refractive index": "1.000991",
- "Rigidity modulus": "16 GPa",
- "Shannon radii": {
- "-2": {
- "VI": {
- "": {
- "crystal_radius": 2.07,
- "ionic_radius": 2.21
- }
- }
- },
- "4": {
- "III": {
- "": {
- "crystal_radius": 0.66,
- "ionic_radius": 0.52
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.8,
- "ionic_radius": 0.66
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.11,
- "ionic_radius": 0.97
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.57,
- "ionic_radius": 0.43
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.7,
- "ionic_radius": 0.56
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "3 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.06,
- "Velocity of sound": "2610 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.1,
- "Youngs modulus": "43 GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 94,
- "IUPAC ordering": 94
- },
- "Th": {
- "Atomic mass": 232.03806,
- "Atomic no": 90,
- "Atomic orbitals": {
- "1s": -3524.439052,
- "2p": -588.218112,
- "2s": -608.350958,
- "3d": -123.846396,
- "3p": -142.25581,
- "3s": -152.079741,
- "4d": -24.955184,
- "4f": -13.397389,
- "4p": -33.325252,
- "4s": -37.814094,
- "5d": -3.625729,
- "5p": -6.58281,
- "5s": -8.287057,
- "6d": -0.172896,
- "6p": -0.846921,
- "6s": -1.333769,
- "7s": -0.135872
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": "no data",
- "Boiling point": "5093 K",
- "Brinell hardness": "400 MN m<sup>-2</sup>",
- "Bulk modulus": "54 GPa",
- "Coefficient of linear thermal expansion": "11.0 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "11724 kg m<sup>-3</sup>",
- "Electrical resistivity": "15 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].6d<sup>2</sup>.7s<sup>2</sup>",
- "ICSD oxidation states": [
- 4
- ],
- "Ionic radii": {
- "4": 1.08
- },
- "Liquid range": "2978 K",
- "Melting point": "2115 K",
- "Mendeleev no": 47,
- "Mineral hardness": "3.0",
- "Molar volume": "19.80 cm<sup>3</sup>",
- "Name": "Thorium",
- "Oxidation states": [
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.27",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "31 GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.08,
- "ionic_radius": 0.94
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.19,
- "ionic_radius": 1.05
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.23,
- "ionic_radius": 1.09
- }
- },
- "X": {
- "": {
- "crystal_radius": 1.27,
- "ionic_radius": 1.13
- }
- },
- "XI": {
- "": {
- "crystal_radius": 1.32,
- "ionic_radius": 1.18
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.35,
- "ionic_radius": 1.21
- }
- }
- }
- },
- "Superconduction temperature": "1.38 K",
- "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "2490 m s<sup>-1</sup>",
- "Vickers hardness": "350 MN m<sup>-2</sup>",
- "X": 1.3,
- "Youngs modulus": "79 GPa",
- "Metallic radius": 1.798,
- "iupac_ordering": 31,
- "IUPAC ordering": 31
- },
- "Ti": {
- "Atomic mass": 47.867,
- "Atomic no": 22,
- "Atomic orbitals": {
- "1s": -177.276643,
- "2p": -16.285339,
- "2s": -19.457901,
- "3d": -0.17001,
- "3p": -1.422947,
- "3s": -2.258007,
- "4s": -0.167106
- },
- "Atomic radius": 1.4,
- "Atomic radius calculated": 1.76,
- "Boiling point": "3560 K",
- "Brinell hardness": "716 MN m<sup>-2</sup>",
- "Bulk modulus": "110 GPa",
- "Coefficient of linear thermal expansion": "8.6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "4507 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 40 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>2</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "2": 1.0,
- "3": 0.81,
- "4": 0.745
- },
- "Liquid range": "1619 K",
- "Melting point": "1941 K",
- "Mendeleev no": 51,
- "Mineral hardness": "6.0",
- "Molar volume": "10.64 cm<sup>3</sup>",
- "Name": "Titanium",
- "Oxidation states": [
- -1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.32",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "44 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.0,
- "ionic_radius": 0.86
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.81,
- "ionic_radius": 0.67
- }
- }
- },
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.56,
- "ionic_radius": 0.42
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.65,
- "ionic_radius": 0.51
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.745,
- "ionic_radius": 0.605
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.88,
- "ionic_radius": 0.74
- }
- }
- }
- },
- "Superconduction temperature": "0.40 K",
- "Thermal conductivity": "22 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4140 m s<sup>-1</sup>",
- "Vickers hardness": "970 MN m<sup>-2</sup>",
- "X": 1.54,
- "Youngs modulus": "116 GPa",
- "NMR Quadrupole Moment": {
- "Ti-47": 302.1,
- "Ti-49": 247.11
- },
- "Metallic radius": 1.462,
- "iupac_ordering": 52,
- "IUPAC ordering": 52
- },
- "Tl": {
- "Atomic mass": 204.3833,
- "Atomic no": 81,
- "Atomic orbitals": {
- "1s": -2827.569408,
- "2p": -457.255971,
- "2s": -474.953368,
- "3d": -88.328299,
- "3p": -104.099296,
- "3s": -112.52218,
- "4d": -14.008848,
- "4f": -4.835747,
- "4p": -20.797078,
- "4s": -24.471512,
- "5d": -0.674544,
- "5p": -2.59873,
- "5s": -3.811512,
- "6p": -0.101507,
- "6s": -0.28502
- },
- "Atomic radius": 1.9,
- "Atomic radius calculated": 1.56,
- "Boiling point": "1746 K",
- "Brinell hardness": "26.4 MN m<sup>-2</sup>",
- "Bulk modulus": "43 GPa",
- "Coefficient of linear thermal expansion": "29.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 1,
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "11850 kg m<sup>-3</sup>",
- "Electrical resistivity": "15 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>1</sup>",
- "ICSD oxidation states": [
- 1,
- 3
- ],
- "Ionic radii": {
- "1": 1.64,
- "3": 1.025
- },
- "Liquid range": "1169 K",
- "Melting point": "577 K",
- "Mendeleev no": 78,
- "Mineral hardness": "1.2",
- "Molar volume": "17.22 cm<sup>3</sup>",
- "Name": "Thallium",
- "Oxidation states": [
- 1,
- 3
- ],
- "Poissons ratio": "0.45",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "2.8 GPa",
- "Shannon radii": {
- "1": {
- "VI": {
- "": {
- "crystal_radius": 1.64,
- "ionic_radius": 1.5
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.73,
- "ionic_radius": 1.59
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.84,
- "ionic_radius": 1.7
- }
- }
- },
- "3": {
- "IV": {
- "": {
- "crystal_radius": 0.89,
- "ionic_radius": 0.75
- }
- },
- "VI": {
- "": {
- "crystal_radius": 1.025,
- "ionic_radius": 0.885
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.12,
- "ionic_radius": 0.98
- }
- }
- }
- },
- "Superconduction temperature": "2.38 K",
- "Thermal conductivity": "46 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.96,
- "Velocity of sound": "818 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.62,
- "Youngs modulus": "8 GPa",
- "Metallic radius": 1.7,
- "iupac_ordering": 77,
- "IUPAC ordering": 77
- },
- "Tm": {
- "Atomic mass": 168.93421,
- "Atomic no": 69,
- "Atomic orbitals": {
- "1s": -2022.471608,
- "2p": -312.510608,
- "2s": -327.05712,
- "3d": -53.835494,
- "3p": -66.239338,
- "3s": -72.873753,
- "4d": -6.350307,
- "4f": -0.28312,
- "4p": -11.187151,
- "4s": -13.865665,
- "5p": -0.950748,
- "5s": -1.64999,
- "6s": -0.135953
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.22,
- "Boiling point": "2223 K",
- "Brinell hardness": "471 MN m<sup>-2</sup>",
- "Bulk modulus": "45 GPa",
- "Coefficient of linear thermal expansion": "13.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "9321 kg m<sup>-3</sup>",
- "Electrical resistivity": "67.6 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>13</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "2": 1.17,
- "3": 1.02
- },
- "Liquid range": "405 K",
- "Melting point": "1818 K",
- "Mendeleev no": 21,
- "Mineral hardness": "no data",
- "Molar volume": "19.1 cm<sup>3</sup>",
- "Name": "Thulium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.21",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "31 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.17,
- "ionic_radius": 1.03
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.23,
- "ionic_radius": 1.09
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.02,
- "ionic_radius": 0.88
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.134,
- "ionic_radius": 0.994
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.192,
- "ionic_radius": 1.052
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "no data m s<sup>-1</sup>",
- "Vickers hardness": "520 MN m<sup>-2</sup>",
- "X": 1.25,
- "Youngs modulus": "74 GPa",
- "Metallic radius": 1.747,
- "iupac_ordering": 35,
- "IUPAC ordering": 35
- },
- "U": {
- "Atomic mass": 238.02891,
- "Atomic no": 92,
- "Atomic orbitals": {
- "1s": -3689.355141,
- "2p": -619.10855,
- "2s": -639.778728,
- "3d": -131.977358,
- "3p": -150.97898,
- "3s": -161.118073,
- "4d": -27.123212,
- "4f": -15.02746,
- "4p": -35.853321,
- "4s": -40.528084,
- "5d": -3.866175,
- "5f": -0.366543,
- "5p": -7.018092,
- "5s": -8.824089,
- "6d": -0.14319,
- "6p": -0.822538,
- "6s": -1.325976,
- "7s": -0.130948
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": "no data",
- "Boiling point": "4200 K",
- "Brinell hardness": "2400 MN m<sup>-2</sup>",
- "Bulk modulus": "100 GPa",
- "Coefficient of linear thermal expansion": "13.9 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 6
- ],
- "Critical temperature": "no data K",
- "Density of solid": "19050 kg m<sup>-3</sup>",
- "Electrical resistivity": "28 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Rn].5f<sup>3</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
- "ICSD oxidation states": [
- 3,
- 4,
- 5,
- 6
- ],
- "Ionic radii": {
- "3": 1.165,
- "4": 1.03,
- "5": 0.9,
- "6": 0.87
- },
- "Liquid range": "2794.7 K",
- "Melting point": "1405.3 K",
- "Mendeleev no": 45,
- "Mineral hardness": "6.0",
- "Molar volume": "12.49 cm<sup>3</sup>",
- "Name": "Uranium",
- "Oxidation states": [
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.23",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "111 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.165,
- "ionic_radius": 1.025
- }
- }
- },
- "4": {
- "VI": {
- "": {
- "crystal_radius": 1.03,
- "ionic_radius": 0.89
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.09,
- "ionic_radius": 0.95
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.14,
- "ionic_radius": 1.0
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.19,
- "ionic_radius": 1.05
- }
- },
- "XII": {
- "": {
- "crystal_radius": 1.31,
- "ionic_radius": 1.17
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.9,
- "ionic_radius": 0.76
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.98,
- "ionic_radius": 0.84
- }
- }
- },
- "6": {
- "II": {
- "": {
- "crystal_radius": 0.59,
- "ionic_radius": 0.45
- }
- },
- "IV": {
- "": {
- "crystal_radius": 0.66,
- "ionic_radius": 0.52
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.87,
- "ionic_radius": 0.73
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.95,
- "ionic_radius": 0.81
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.0,
- "ionic_radius": 0.86
- }
- }
- }
- },
- "Superconduction temperature": "0.2 K",
- "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.86,
- "Velocity of sound": "3155 m s<sup>-1</sup>",
- "Vickers hardness": "1960 MN m<sup>-2</sup>",
- "X": 1.38,
- "Youngs modulus": "208 GPa",
- "Metallic radius": 1.542,
- "iupac_ordering": 29,
- "IUPAC ordering": 29
- },
- "V": {
- "Atomic mass": 50.9415,
- "Atomic no": 23,
- "Atomic orbitals": {
- "1s": -195.224014,
- "2p": -18.435189,
- "2s": -21.815346,
- "3d": -0.204634,
- "3p": -1.610516,
- "3s": -2.526904,
- "4s": -0.175968
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.71,
- "Boiling point": "3680 K",
- "Brinell hardness": "628 MN m<sup>-2</sup>",
- "Bulk modulus": "160 GPa",
- "Coefficient of linear thermal expansion": "8.4 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 5
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6110 kg m<sup>-3</sup>",
- "Electrical resistivity": "20 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>3</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5
- ],
- "Ionic radii": {
- "2": 0.93,
- "3": 0.78,
- "4": 0.72,
- "5": 0.68
- },
- "Liquid range": "1497 K",
- "Melting point": "2183 K",
- "Mendeleev no": 54,
- "Mineral hardness": "7.0",
- "Molar volume": "8.32 cm<sup>3</sup>",
- "Name": "Vanadium",
- "Oxidation states": [
- -1,
- 1,
- 2,
- 3,
- 4,
- 5
- ],
- "Poissons ratio": "0.37",
- "Reflectivity": "61 %",
- "Refractive index": "no data",
- "Rigidity modulus": "47 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 0.93,
- "ionic_radius": 0.79
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 0.78,
- "ionic_radius": 0.64
- }
- }
- },
- "4": {
- "V": {
- "": {
- "crystal_radius": 0.67,
- "ionic_radius": 0.53
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.72,
- "ionic_radius": 0.58
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- }
- },
- "5": {
- "IV": {
- "": {
- "crystal_radius": 0.495,
- "ionic_radius": 0.355
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.6,
- "ionic_radius": 0.46
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.68,
- "ionic_radius": 0.54
- }
- }
- }
- },
- "Superconduction temperature": "5.40 K",
- "Thermal conductivity": "31 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "4560 m s<sup>-1</sup>",
- "Vickers hardness": "628 MN m<sup>-2</sup>",
- "X": 1.63,
- "Youngs modulus": "128 GPa",
- "NMR Quadrupole Moment": {
- "V-50": 210.4,
- "V-51": -52.1
- },
- "Metallic radius": 1.347,
- "iupac_ordering": 55,
- "IUPAC ordering": 55
- },
- "W": {
- "Atomic mass": 183.84,
- "Atomic no": 74,
- "Atomic orbitals": {
- "1s": -2341.042887,
- "2p": -369.013973,
- "2s": -384.856157,
- "3d": -66.724787,
- "3p": -80.502102,
- "3s": -87.867792,
- "4d": -8.879693,
- "4f": -1.550835,
- "4p": -14.495102,
- "4s": -17.570797,
- "5d": -0.220603,
- "5p": -1.504457,
- "5s": -2.396018,
- "6s": -0.181413
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.93,
- "Boiling point": "5828 K",
- "Brinell hardness": "2570 MN m<sup>-2</sup>",
- "Bulk modulus": "310 GPa",
- "Coefficient of linear thermal expansion": "4.5 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4,
- 6
- ],
- "Critical temperature": "no data K",
- "Density of solid": "19250 kg m<sup>-3</sup>",
- "Electrical resistivity": "5.4 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Ionic radii": {
- "4": 0.8,
- "5": 0.76,
- "6": 0.74
- },
- "Liquid range": "2133 K",
- "Melting point": "3695 K",
- "Mendeleev no": 55,
- "Mineral hardness": "7.5",
- "Molar volume": "9.47 cm<sup>3</sup>",
- "Name": "Tungsten",
- "Oxidation states": [
- -2,
- -1,
- 1,
- 2,
- 3,
- 4,
- 5,
- 6
- ],
- "Poissons ratio": "0.28",
- "Reflectivity": "62 %",
- "Refractive index": "no data",
- "Rigidity modulus": "161 GPa",
- "Shannon radii": {
- "4": {
- "VI": {
- "": {
- "crystal_radius": 0.8,
- "ionic_radius": 0.66
- }
- }
- },
- "5": {
- "VI": {
- "": {
- "crystal_radius": 0.76,
- "ionic_radius": 0.62
- }
- }
- },
- "6": {
- "IV": {
- "": {
- "crystal_radius": 0.56,
- "ionic_radius": 0.42
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.65,
- "ionic_radius": 0.51
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- }
- }
- },
- "Superconduction temperature": "0.015 K",
- "Thermal conductivity": "170 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "5174 m s<sup>-1</sup>",
- "Vickers hardness": "3430 MN m<sup>-2</sup>",
- "X": 2.36,
- "Youngs modulus": "411 GPa",
- "Metallic radius": 1.41,
- "iupac_ordering": 56,
- "IUPAC ordering": 56
- },
- "Xe": {
- "Atomic mass": 131.293,
- "Atomic no": 54,
- "Atomic orbitals": {
- "1s": -1208.688993,
- "2p": -172.599583,
- "2s": -183.327495,
- "3d": -24.37823,
- "3p": -32.867042,
- "3s": -37.415454,
- "4d": -2.286666,
- "4p": -5.063802,
- "4s": -6.67834,
- "5p": -0.309835,
- "5s": -0.672086
- },
- "Atomic radius": "no data",
- "Atomic radius calculated": 1.08,
- "Boiling point": "165.1 K",
- "Brinell hardness": "no data MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
- "Critical temperature": "289.7 K",
- "Density of solid": "no data kg m<sup>-3</sup>",
- "Electrical resistivity": "no data 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
- "Ionic radii": {
- "8": 0.62
- },
- "Liquid range": "3.7 K",
- "Max oxidation state": 8.0,
- "Melting point": "161.4 K",
- "Mendeleev no": 5,
- "Min oxidation state": 2.0,
- "Mineral hardness": "no data",
- "Molar volume": "35.92 cm<sup>3</sup>",
- "Name": "Xenon",
- "Poissons ratio": "no data",
- "Reflectivity": "no data %",
- "Refractive index": "1.000702",
- "Rigidity modulus": "no data GPa",
- "Shannon radii": {
- "8": {
- "IV": {
- "": {
- "crystal_radius": 0.54,
- "ionic_radius": 0.4
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.62,
- "ionic_radius": 0.48
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "0.00565 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 2.16,
- "Velocity of sound": "1090 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 2.6,
- "Youngs modulus": "no data GPa",
- "Metallic radius": "no data",
- "iupac_ordering": 1,
- "IUPAC ordering": 1
- },
- "Y": {
- "Atomic mass": 88.90585,
- "Atomic no": 39,
- "Atomic orbitals": {
- "1s": -605.631981,
- "2p": -74.803201,
- "2s": -81.789102,
- "3d": -5.671499,
- "3p": -10.399926,
- "3s": -12.992217,
- "4d": -0.108691,
- "4p": -1.02449,
- "4s": -1.697124,
- "5s": -0.150727
- },
- "Atomic radius": 1.8,
- "Atomic radius calculated": 2.12,
- "Boiling point": "3609 K",
- "Brinell hardness": "589 MN m<sup>-2</sup>",
- "Bulk modulus": "41 GPa",
- "Coefficient of linear thermal expansion": "10.6 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "4472 kg m<sup>-3</sup>",
- "Electrical resistivity": "about 60 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>1</sup>.5s<sup>2</sup>",
- "ICSD oxidation states": [
- 3
- ],
- "Ionic radii": {
- "3": 1.04
- },
- "Liquid range": "1810 K",
- "Melting point": "1799 K",
- "Mendeleev no": 25,
- "Mineral hardness": "no data",
- "Molar volume": "19.88 cm<sup>3</sup>",
- "Name": "Yttrium",
- "Oxidation states": [
- 1,
- 2,
- 3
- ],
- "Poissons ratio": "0.24",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "26 GPa",
- "Shannon radii": {
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.04,
- "ionic_radius": 0.9
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.1,
- "ionic_radius": 0.96
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.159,
- "ionic_radius": 1.019
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.215,
- "ionic_radius": 1.075
- }
- }
- }
- },
- "Superconduction temperature": "1.3 (under pressure)K",
- "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "3300 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.22,
- "Youngs modulus": "64 GPa",
- "Metallic radius": 1.8,
- "iupac_ordering": 48,
- "IUPAC ordering": 48
- },
- "Yb": {
- "Atomic mass": 173.04,
- "Atomic no": 70,
- "Atomic orbitals": {
- "1s": -2084.069389,
- "2p": -323.178219,
- "2s": -337.978976,
- "3d": -56.026315,
- "3p": -68.698655,
- "3s": -75.47663,
- "4d": -6.574963,
- "4f": -0.286408,
- "4p": -11.558246,
- "4s": -14.312076,
- "5p": -0.966137,
- "5s": -1.683886,
- "6s": -0.136989
- },
- "Atomic radius": 1.75,
- "Atomic radius calculated": 2.22,
- "Boiling point": "1469 K",
- "Brinell hardness": "343 MN m<sup>-2</sup>",
- "Bulk modulus": "31 GPa",
- "Coefficient of linear thermal expansion": "26.3 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 3
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6570 kg m<sup>-3</sup>",
- "Electrical resistivity": "25.0 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Xe].4f<sup>14</sup>.6s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3
- ],
- "Ionic radii": {
- "2": 1.16,
- "3": 1.008
- },
- "Liquid range": "372 K",
- "Melting point": "1097 K",
- "Mendeleev no": 17,
- "Mineral hardness": "no data",
- "Molar volume": "24.84 cm<sup>3</sup>",
- "Name": "Ytterbium",
- "Oxidation states": [
- 2,
- 3
- ],
- "Poissons ratio": "0.21",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "9.9 GPa",
- "Shannon radii": {
- "2": {
- "VI": {
- "": {
- "crystal_radius": 1.16,
- "ionic_radius": 1.02
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.22,
- "ionic_radius": 1.08
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.28,
- "ionic_radius": 1.14
- }
- }
- },
- "3": {
- "VI": {
- "": {
- "crystal_radius": 1.008,
- "ionic_radius": 0.868
- }
- },
- "VII": {
- "": {
- "crystal_radius": 1.065,
- "ionic_radius": 0.925
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.125,
- "ionic_radius": 0.985
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.182,
- "ionic_radius": 1.042
- }
- }
- }
- },
- "Superconduction temperature": "no data K",
- "Thermal conductivity": "39 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "1590 m s<sup>-1</sup>",
- "Vickers hardness": "206 MN m<sup>-2</sup>",
- "X": 1.1,
- "Youngs modulus": "24 GPa",
- "Metallic radius": 1.94,
- "iupac_ordering": 34,
- "IUPAC ordering": 34
- },
- "Zn": {
- "Atomic mass": 65.409,
- "Atomic no": 30,
- "Atomic orbitals": {
- "1s": -344.969756,
- "2p": -36.648765,
- "2s": -41.531323,
- "3d": -0.398944,
- "3p": -3.022363,
- "3s": -4.573041,
- "4s": -0.222725
- },
- "Atomic radius": 1.35,
- "Atomic radius calculated": 1.42,
- "Boiling point": "1180 K",
- "Brinell hardness": "412 MN m<sup>-2</sup>",
- "Bulk modulus": "70 GPa",
- "Coefficient of linear thermal expansion": "30.2 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 2
- ],
- "Critical temperature": "no data K",
- "Density of solid": "7140 kg m<sup>-3</sup>",
- "Electrical resistivity": "6.0 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
- "ICSD oxidation states": [
- 2
- ],
- "Ionic radii": {
- "2": 0.88
- },
- "Liquid range": "487.32 K",
- "Melting point": "692.68 K",
- "Mendeleev no": 76,
- "Mineral hardness": "2.5",
- "Molar volume": "9.16 cm<sup>3</sup>",
- "Name": "Zinc",
- "Oxidation states": [
- 1,
- 2
- ],
- "Poissons ratio": "0.25",
- "Reflectivity": "80 %",
- "Refractive index": "1.002050",
- "Rigidity modulus": "43 GPa",
- "Shannon radii": {
- "2": {
- "IV": {
- "": {
- "crystal_radius": 0.74,
- "ionic_radius": 0.6
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.82,
- "ionic_radius": 0.68
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.88,
- "ionic_radius": 0.74
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 1.04,
- "ionic_radius": 0.9
- }
- }
- }
- },
- "Superconduction temperature": "0.85 K",
- "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": 1.39,
- "Velocity of sound": "3700 m s<sup>-1</sup>",
- "Vickers hardness": "no data MN m<sup>-2</sup>",
- "X": 1.65,
- "Youngs modulus": "108 GPa",
- "NMR Quadrupole Moment": {
- "Zn-67": 150.15
- },
- "Metallic radius": 1.34,
- "iupac_ordering": 76,
- "IUPAC ordering": 76
- },
- "Zr": {
- "Atomic mass": 91.224,
- "Atomic no": 40,
- "Atomic orbitals": {
- "1s": -639.292236,
- "2p": -80.010043,
- "2s": -87.237062,
- "3d": -6.544643,
- "3p": -11.514415,
- "3s": -14.230432,
- "4d": -0.150673,
- "4p": -1.186597,
- "4s": -1.918971,
- "5s": -0.162391
- },
- "Atomic radius": 1.55,
- "Atomic radius calculated": 2.06,
- "Boiling point": "4682 K",
- "Brinell hardness": "650 MN m<sup>-2</sup>",
- "Bulk modulus": "no data GPa",
- "Coefficient of linear thermal expansion": "5.7 x10<sup>-6</sup>K<sup>-1</sup>",
- "Common oxidation states": [
- 4
- ],
- "Critical temperature": "no data K",
- "Density of solid": "6511 kg m<sup>-3</sup>",
- "Electrical resistivity": "43.3 10<sup>-8</sup> Ω m",
- "Electronic structure": "[Kr].4d<sup>2</sup>.5s<sup>2</sup>",
- "ICSD oxidation states": [
- 2,
- 3,
- 4
- ],
- "Ionic radii": {
- "4": 0.86
- },
- "Liquid range": "2554 K",
- "Melting point": "2128 K",
- "Mendeleev no": 49,
- "Mineral hardness": "5.0",
- "Molar volume": "14.02 cm<sup>3</sup>",
- "Name": "Zirconium",
- "Oxidation states": [
- 1,
- 2,
- 3,
- 4
- ],
- "Poissons ratio": "0.34",
- "Reflectivity": "no data %",
- "Refractive index": "no data",
- "Rigidity modulus": "33 GPa",
- "Shannon radii": {
- "4": {
- "IV": {
- "": {
- "crystal_radius": 0.73,
- "ionic_radius": 0.59
- }
- },
- "V": {
- "": {
- "crystal_radius": 0.8,
- "ionic_radius": 0.66
- }
- },
- "VI": {
- "": {
- "crystal_radius": 0.86,
- "ionic_radius": 0.72
- }
- },
- "VII": {
- "": {
- "crystal_radius": 0.92,
- "ionic_radius": 0.78
- }
- },
- "VIII": {
- "": {
- "crystal_radius": 0.98,
- "ionic_radius": 0.84
- }
- },
- "IX": {
- "": {
- "crystal_radius": 1.03,
- "ionic_radius": 0.89
- }
- }
- }
- },
- "Superconduction temperature": "0.61 K",
- "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>",
- "Van der waals radius": "no data",
- "Velocity of sound": "3800 m s<sup>-1</sup>",
- "Vickers hardness": "903 MN m<sup>-2</sup>",
- "X": 1.33,
- "Youngs modulus": "68 GPa",
- "Metallic radius": 1.602,
- "iupac_ordering": 51,
- "IUPAC ordering": 51
- },
- "Rf": {
- "Atomic mass": 267,
- "Atomic no": 104,
- "Name": "Rutherfordium"
- },
- "Db": {
- "Atomic mass": 268,
- "Atomic no": 105,
- "Name": "Dubnium"
- },
- "Sg": {
- "Atomic mass": 269,
- "Atomic no": 106,
- "Name": "Seaborgium"
- },
- "Bh": {
- "Atomic mass": 270,
- "Atomic no": 107,
- "Name": "Bohrium"
- },
- "Hs": {
- "Atomic mass": 270,
- "Atomic no": 108,
- "Name": "Hassium"
- },
- "Mt": {
- "Atomic mass": 278,
- "Atomic no": 109,
- "Name": "Meitnerium"
- },
- "Ds": {
- "Atomic mass": 281,
- "Atomic no": 110,
- "Name": "Darmstadtium"
- },
- "Rg": {
- "Atomic mass": 282,
- "Atomic no": 111,
- "Name": "Roentgenium"
- },
- "Cn": {
- "Atomic mass": 285,
- "Atomic no": 112,
- "Name": "Copernicium"
- },
- "Nh": {
- "Atomic mass": 286,
- "Atomic no": 113,
- "Name": "Nihonium"
- },
- "Fl": {
- "Atomic mass": 289,
- "Atomic no": 114,
- "Name": "Flerovium"
- },
- "Mc": {
- "Atomic mass": 290,
- "Atomic no": 115,
- "Name": "Moscovium"
- },
- "Lv": {
- "Atomic mass": 293,
- "Atomic no": 116,
- "Name": "Livermorium"
- },
- "Ts": {
- "Atomic mass": 294,
- "Atomic no": 117,
- "Name": "Tennessine"
- },
- "Og": {
- "Atomic mass": 2949,
- "Atomic no": 118,
- "Name": "Oganesson"
- }
-}
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/__init__.py b/3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/__init__.py
deleted file mode 100644
index e69de29b..00000000
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/metainfo.py b/3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/metainfo.py
deleted file mode 100644
index 5f4eb164..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/metainfo/metainfo.py
+++ /dev/null
@@ -1,161 +0,0 @@
-#!/usr/bin/env python
-# coding: utf-8
-
-# In[1]:
-
-
-from nomad.metainfo import MSection, Quantity, SubSection
-import typing
-
-
-# ## Nomad-metainfo section definitions
-
-# ### *class metadata: This section contains metadata information of source,method and functional used for atomic features. And is used as subection inside Class atomic_properties_fhi section*
-
-# In[ ]:
-
-
-class metadata(MSection):
- '''
- This section contains metadata information of source,method and functional used for atomic features.
-
- '''
- source = Quantity(type = str, description='''Provides the name of source
- of particular atomic feature''')
- atomic_method = Quantity(type = str, description='''Provides the name of functional used for calculation
- of particular atomic feature''')
- atomic_basis_set= Quantity(type = str, description='''Provides the unique name of basis set applied for computation''')
- atomic_spin_setting = Quantity(type = str, description='''Provides information whether spin settings are turned on or off''')
-
-
-# In[ ]:
-
-
-
-class atomic_properties_fhi(MSection):
- section_fhi_metadata = SubSection(sub_section=metadata)
- '''
- This section contains metadata information of several atomic features accessible from FHI as source
- '''
- atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
- atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
- atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''',shape=['0..*'])
- atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''',shape=['0..*'])
- atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''',shape=['0..*'])
- atomic_r_val = Quantity(type = float, description='''Provides the atomic radii of element''',shape=['0..*'])
- atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated
- from energy difference''')
- atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''')
- atomic_hfomo = Quantity(type = float, description='''Provides the energy of highest of fully filled molecular orbital''')
- atomic_hpomo = Quantity(type = float, description='''Provides the energy of highest partially filled molecular orbital''')
- atomic_lfumo = Quantity(type = float, description='''Provides the energy of lowest fully filled molecular orbital''')
- atomic_lpumo = Quantity(type = float, description='''Provides the energy lowest partially filled molecular orbital''')
- atomic_ea_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic electron affinity
- of HOMO''')
- atomic_ip_by_half_charged_homo = Quantity(type = float, description='''Provides the half charged atomic ionization potential
- of HOMO''')
- atomic_r_s_neg_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of -1 charged''',shape=['0..*'])
- atomic_r_p_neg_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of -1 charged''',shape=['0..*'])
- atomic_r_d_neg_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of -1 charged''',shape=['0..*'])
- atomic_r_val_neg_1 = Quantity(type = float, description='''Provides the atomic radii of -1 charged''',shape=['0..*'])
- atomic_r_s_neg_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of -0.5 charged''',shape=['0..*'])
- atomic_r_p_neg_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of -0.5 charged''',shape=['0..*'])
- atomic_r_d_neg_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of -0.5 charged''',shape=['0..*'])
- atomic_r_val_neg_05 = Quantity(type = float, description='''Provides the atomic radii of -0.5 charged''',shape=['0..*'])
- atomic_r_s_05 = Quantity(type = float, description='''Provides the s orbital atomic radii of +0.5 charged''',shape=['0..*'])
- atomic_r_p_05 = Quantity(type = float, description='''Provides the p orbital atomic radii of +0.5 charged''',shape=['0..*'])
- atomic_r_d_05 = Quantity(type = float, description='''Provides the d orbital atomic radii of +0.5 charged''',shape=['0..*'])
- atomic_r_val_05 = Quantity(type = float, description='''Provides the atomic radii of +0.5 charged''',shape=['0..*'])
- atomic_r_s_1 = Quantity(type = float, description='''Provides the s orbital atomic radii of +1 charged''',shape=['0..*'])
- atomic_r_p_1 = Quantity(type = float, description='''Provides the p orbital atomic radii of +1 charged''',shape=['0..*'])
- atomic_r_d_1 = Quantity(type = float, description='''Provides the d orbital atomic radii of +1 charged''',shape=['0..*'])
- atomic_r_val_1 = Quantity(type = float, description='''Provides the atomic radii of +1 charged''',shape=['0..*'])
-
-
-# In[ ]:
-
-
-
-class atomic_properties_pymat(MSection):
- section_pymat_metadata = SubSection(sub_section=metadata)
- '''
- This section contains metadata information of several atomic features accessible from pymat as source
- '''
- atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
- atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
- atomic_mass = Quantity(type = float, description='''Provides atomic mass for the element''')
- atomic_radius = Quantity(type = float, description='''Provides atomic radius for the element : Angs Units''')
- atomic_radius_calculated = Quantity(type = float, description='''Provides Calculated atomic radius for the element
- : Angs Units''')
- atomic_orbitals = Quantity(type = typing.Any,description='''Provides energy of the atomic orbitals as a dict : eV Unit''')
- boiling_point = Quantity(type = float, description='''Provides Boiling point to selected element : K Units''')
- brinell_hardness = Quantity(type = float, description='''Provides Brinell Hardness of selected element : [MN]/[m^2] unit''')
- bulk_modulus = Quantity(type = typing.Any, description='''Provides Bulk modulus of selected element : GPa Unit''')
- coeff_olte = Quantity(type = float, description='''Provides Coefficient of linear thermal expansion: [x10^-6]/[K] Unit ''')
- common_ox_states = Quantity(type = typing.Any, description='''Provides the list of common oxidation states in which the
- element is found''')
- critical_temperature = Quantity(type = float, description='''Provides the Critical temperature of element : K Units''')
- density_of_solid = Quantity(type = float, description='''Provides the density of solid phase : Units [Kg]/[m^3]''')
- electrical_resistivity = Quantity(type = typing.Any, description='''Provides the electrical resistivity of element : [10^-8]
- Omega.m Units''')
- electronic_structure = Quantity(type = typing.Any, description='''Provides the Electronic structure as string, with only valence electrons''')
- ionic_radii = Quantity(type = typing.Any, description='''Provides All ionic radii of the element as a dict of
- {oxidation state: ionic radii}. Radii are given in ang. ''')
- liquid_range = Quantity(type = float, description='''Provides the liquid range temp. of the element : K units ''')
- melting_point = Quantity(type = typing.Any, description='''Provides the Melting point of the element : K units''')
- mendeleev_no = Quantity(type = float, description='''Provides the Mendeleev number from definition given by
- Pettifor, D. G. (1984). A chemical scale for crystal-structure maps. Solid State Communications, 51 (1), 31-34''')
- mineral_hardness = Quantity(type = typing.Any, description='''Provides the Mineral Hardness of the element ''')
- molar_volume = Quantity(type = float, description='''Provides the Molar volume of the element : cm^3 Units ''')
- atomic_element_name = Quantity(type = str, description='''Provides name of the full long name of the element''')
- oxidation_states = Quantity(type = typing.Any, description='''Provides the python list of all known oxidation states''')
- poisson_ratio = Quantity(type = float, description='''Provides the Poisson's ratio of the element''')
- atomic_refelctivity = Quantity(type = float, description='''Provides the Reflectivity of the element : % Unit''')
- atomic_refractive_index = Quantity(type = typing.Any, description='''Provides the Refractice index of the element''')
- rigidity_modulus = Quantity(type = float, description='''Provides the Rigidity modulus of the element : GPa Units''')
- shannon_radii = Quantity(type = typing.Any, description='''Provides the (python) dictionary (key-value pairs) Shannon radius for
- specie in the different environments
- Oxdiation_no : -4...6
- cn: Coordination using roman letters. Values are I-IX, as well as IIIPY, IVPY and IVSQ.
- spin: Some species have different radii for different spins. One can get specific values using "High Spin" or"Low Spin".
- Leave it as "" if not available. If only one spin data is available, it is returned and this spin parameter is ignored.
- radius_type: Either "crystal" or "ionic"
- typical dict would have key in specific format "Oxdiation_no.cn.spin.crystal_radius" ''')
- supercond_temp = Quantity(type = typing.Any, description='''Provides the Superconduction temperature of the element : K Units''')
- thermal_cond = Quantity(type = typing.Any, description='''Provides the Thermal conductivity of the element : W/[mK]''')
- van_der_waals_rad = Quantity(type = float, description='''Provides the Van der Waals radius for the element. This is the
- empirical value(http://en.wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page))''')
- velocity_of_sound = Quantity(type = float, description='''Provides the Velocity of sound in the element : m/s Units''')
- vickers_hardness = Quantity(type = float, description='''Provides the Vicker's hardness of the element : MN/[m^-2] Units''')
- x = Quantity(type = float, description='''Provides the Pauling electronegativity. Elements without an electronegativity
- number are assigned a value of zero by default''')
- youngs_modulus = Quantity(type = float, description='''Provides the Young's modulus of the element : GPa Units''')
- metallic_radius = Quantity(type = float, description='''Provides the Metallic radius of the element : Angs Units''')
- iupac_ordering = Quantity(type = float, description='''Ordering according to Table VI of "Nomenclature of Inorganic Chemistry
- (IUPAC Recommendations 2005)". This ordering effectively follows the groups and rows of the periodic table, except the
- Lanthanides, Actanides and hydrogen''')
- icsd_oxd_states = Quantity(type = typing.Any, description='''Provides list(python) of all oxidation states with
- at least 10 instances in ICSD database AND at least 1% of entries for that element''')
- nmr_quadrapole_mom = Quantity(type = typing.Any, description='''Provides a dictionary of the nuclear electric
- quadrupole moment in units of e*millibarns for various isotopes''')
- max_oxd_state = Quantity(type = float, description='''Provides the Maximum oxidation state for element''')
- min_oxd_state = Quantity(type = float, description='''Provides the Minimum oxidation state for element''')
- ionic_radii_hs = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie : Angs Unit''')
- ionic_radii_ls = Quantity(type = typing.Any, description='''Provides the Ionic radius of specie : Angs Unit''')
-
-class atomic_properties_lda2015(MSection):
- section_lda2015_metadata = SubSection(sub_section=metadata)
- '''
- This section contains metadata information of several atomic features accessible from lda2015 paper as source
- '''
- atomic_number = Quantity(type = int, description='''Provides the number of protons found in nucleus''')
- atomic_element_symbol = Quantity(type = str, description='''Provides the symbol of element as per periodic table''')
- atomic_r_s = Quantity(type = float, description='''Provides the s orbital atomic radii''')
- atomic_r_p = Quantity(type = float, description='''Provides the p orbital atomic radii''')
- atomic_r_d = Quantity(type = float, description='''Provides the d orbital atomic radii''')
- atomic_period = Quantity(type = int, description='''Provides the period number to which the element belongs in periodic table''')
- atomic_ea = Quantity(type = float, description='''Provides the atomic electron affinity calculated
- from energy difference''')
- atomic_ip = Quantity(type = float, description='''Provides the atomic ionization potential calculated from energy difference''')
- atomic_homo = Quantity(type = float, description='''Provides the energy of highest fully filled molecular orbital''')
- atomic_lumo = Quantity(type = float, description='''Provides the engergy of lowest fully filled molecular orbital''')
\ No newline at end of file
diff --git a/3rdparty/atomic-features-package/atomicfeaturespackage/requirements.txt b/3rdparty/atomic-features-package/atomicfeaturespackage/requirements.txt
deleted file mode 100644
index d867d517..00000000
--- a/3rdparty/atomic-features-package/atomicfeaturespackage/requirements.txt
+++ /dev/null
@@ -1,8 +0,0 @@
-nomad-lab
-numpy
-pandas
-mendeleev
-bokeh
-ipywidgets
-typing
-urllib3
\ No newline at end of file
diff --git a/3rdparty/atomic-features-package/setup.cfg b/3rdparty/atomic-features-package/setup.cfg
deleted file mode 100644
index 8bfd5a12..00000000
--- a/3rdparty/atomic-features-package/setup.cfg
+++ /dev/null
@@ -1,4 +0,0 @@
-[egg_info]
-tag_build =
-tag_date = 0
-
diff --git a/3rdparty/atomic-features-package/setup.py b/3rdparty/atomic-features-package/setup.py
deleted file mode 100644
index f33b4b13..00000000
--- a/3rdparty/atomic-features-package/setup.py
+++ /dev/null
@@ -1,24 +0,0 @@
-import setuptools
-
-with open("README.md", "r", encoding="utf-8") as fh:
- long_description = fh.read()
-
-setuptools.setup(
- name="atomic-features-package", # Replace with your own username
- version="0.0.2",
- author="Aakash Ashok Naik",
- author_email="naik@fhi-berlin.mpg.de",
- description="Unified package to access atomic properites of elements",
- long_description=long_description,
- long_description_content_type="text/markdown",
- url="https://gitlab.mpcdf.mpg.de/nomad-lab/atomic-features-package",
- packages=setuptools.find_packages(),
- classifiers=[
- "Programming Language :: Python :: 3",
- "License :: OSI Approved :: MIT License",
- "Operating System :: OS Independent",
- ],
- install_requires= ['nomad-lab','numpy','pandas','mendeleev','bokeh','ipywidgets','typing','urllib3'],
- python_requires='>=3.6',
- include_package_data=True,
-)
diff --git a/3rdparty/atomic-features-tar/atomic-features-package-master.tar.gz b/3rdparty/atomic-features-tar/atomic-features-package-master.tar.gz
deleted file mode 100644
index 18786518a118f004881294d59dc8abece6d7654d..0000000000000000000000000000000000000000
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diff --git a/Dockerfile b/Dockerfile
index 2b02fed5..b89fa86f 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -60,6 +60,7 @@ RUN conda install --quiet --yes \
'orjson' \
'hdbscan' \
&& conda install -c plotly plotly-orca \
+ && conda install -c conda-forge umap-learn \
&& conda clean -tipsy \
&& jupyter nbextensions_configurator enable --user \
&& jupyter nbextension install nglview --py --sys-prefix \
@@ -69,8 +70,6 @@ RUN conda install --quiet --yes \
&& jupyter nbextension enable collapsible_headings/main \
&& fix-permissions $CONDA_DIR \
&& fix-permissions /home/$NB_USER \
- && conda install -c plotly plotly-orca \
- && conda install -c conda-forge umap-learn
# Dependecies:
@@ -161,12 +160,9 @@ RUN cmake -C ../cmake/toolchains/gnu_py.cmake -DEXTERNAL_BOOST=OFF ../ \
WORKDIR /opt/atomic_features
-#COPY 3rdparty/atomic-features-package ./atomic-features-package
-#USER root
-#RUN pip install ./atomic-features-package
-
-COPY 3rdparty/atomic-features-tar .
-RUN pip install ./atomic-features-package-master.tar.gz
+COPY 3rdparty/atomic-features-package ./atomic-features-package
+USER root
+RUN pip install ./atomic-features-package
# ================================================================================
# KERAS-VIS
@@ -236,4 +232,4 @@ RUN fix-permissions $TUTORIALS_HOME \
# ================================================================================
WORKDIR $HOME
-USER $NB_UID
+USER $NB_UID
\ No newline at end of file
diff --git a/tutorials/analytics-compressed-sensing b/tutorials/analytics-compressed-sensing
index dfa37ce4..4184b809 160000
--- a/tutorials/analytics-compressed-sensing
+++ b/tutorials/analytics-compressed-sensing
@@ -1 +1 @@
-Subproject commit dfa37ce4cb3f3c82dbc4c28dc604921e775c5e6e
+Subproject commit 4184b809cb73a1355d2886796dc0a98303c59365
diff --git a/tutorials/analytics-query-nomad-archive b/tutorials/analytics-query-nomad-archive
index 76186d84..71b9e93b 160000
--- a/tutorials/analytics-query-nomad-archive
+++ b/tutorials/analytics-query-nomad-archive
@@ -1 +1 @@
-Subproject commit 76186d844ef68098ec38d3d89732cf5ca72eef6c
+Subproject commit 71b9e93b38745e410acbef010497798b78de0e94
--
GitLab
From d52efb74c5771f9f2eab6bdf6d9dd276c6803d2a Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Wed, 14 Apr 2021 19:37:51 +0200
Subject: [PATCH 6/7] Minor in Docker
---
Dockerfile | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/Dockerfile b/Dockerfile
index b89fa86f..7ecfd792 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -69,7 +69,7 @@ RUN conda install --quiet --yes \
&& jupyter nbextension enable init_cell/main \
&& jupyter nbextension enable collapsible_headings/main \
&& fix-permissions $CONDA_DIR \
- && fix-permissions /home/$NB_USER \
+ && fix-permissions /home/$NB_USER
# Dependecies:
--
GitLab
From 0e07dd8a64eb997924f7ebcf47f030eebffd5b47 Mon Sep 17 00:00:00 2001
From: Luigi Sbailo <sbailo@fhi-berlin.mpg.de>
Date: Thu, 15 Apr 2021 10:53:25 +0200
Subject: [PATCH 7/7] Update Dockerfile
---
Dockerfile | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/Dockerfile b/Dockerfile
index 7ecfd792..b7f1ff85 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -46,6 +46,7 @@ USER $NB_UID
# Add any additional packages you want available for use in a Python 3 notebook
# to the first line here (e.g., nglview, jupyter_contrib_nbextensions, etc.)
# https://github.com/ipython-contrib/jupyter_contrib_nbextensions
+
RUN conda install --quiet --yes \
'pytorch::pytorch-cpu==1.1.0' \
'pytorch::torchvision-cpu==0.3.0' \
@@ -232,4 +233,4 @@ RUN fix-permissions $TUTORIALS_HOME \
# ================================================================================
WORKDIR $HOME
-USER $NB_UID
\ No newline at end of file
+USER $NB_UID
--
GitLab