diff --git a/.gitattributes b/.gitattributes
new file mode 100644
index 0000000000000000000000000000000000000000..3ffe70b423269c3e7b9458384973379ce33cea53
--- /dev/null
+++ b/.gitattributes
@@ -0,0 +1,2 @@
+data/**/*.xyz filter=lfs diff=lfs merge=lfs -text
+data/**/*.asc filter=lfs diff=lfs merge=lfs -text
diff --git a/.gitignore b/.gitignore
index c0c219be58d95f4851ae22d8869fbcc47a5d0b29..6ef0525958b15fa276f20866829b880e0490b920 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,3 +1,5 @@
+## Python: https://github.com/github/gitignore/blob/main/Python.gitignore
+
# Byte-compiled / optimized / DLL files
__pycache__/
*.py[cod]
@@ -20,7 +22,6 @@ parts/
sdist/
var/
wheels/
-pip-wheel-metadata/
share/python-wheels/
*.egg-info/
.installed.cfg
@@ -47,8 +48,10 @@ htmlcov/
nosetests.xml
coverage.xml
*.cover
+*.py,cover
.hypothesis/
.pytest_cache/
+cover/
# Translations
*.mo
@@ -71,6 +74,7 @@ instance/
docs/_build/
# PyBuilder
+.pybuilder/
target/
# Jupyter Notebook
@@ -81,7 +85,9 @@ profile_default/
ipython_config.py
# pyenv
-.python-version
+# For a library or package, you might want to ignore these files since the code is
+# intended to run in multiple environments; otherwise, check them in:
+# .python-version
# pipenv
# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
@@ -90,8 +96,27 @@ ipython_config.py
# install all needed dependencies.
#Pipfile.lock
-# celery beat schedule file
+# poetry
+# Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+# This is especially recommended for binary packages to ensure reproducibility, and is more
+# commonly ignored for libraries.
+# https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# pdm
+# Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+# pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+# in version control.
+# https://pdm.fming.dev/#use-with-ide
+.pdm.toml
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__pypackages__/
+
+# Celery stuff
celerybeat-schedule
+celerybeat.pid
# SageMath parsed files
*.sage.py
@@ -122,3 +147,16 @@ dmypy.json
# Pyre type checker
.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+# JetBrains specific template is maintained in a separate JetBrains.gitignore that can
+# be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+# and can be added to the global gitignore or merged into this file. For a more nuclear
+# option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/
\ No newline at end of file
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
new file mode 100644
index 0000000000000000000000000000000000000000..4e9b517c6010a368eb4787175e1da19eae74fabb
--- /dev/null
+++ b/.gitlab-ci.yml
@@ -0,0 +1,19 @@
+build:
+ stage: build
+ tags:
+ - docker-builder
+ image:
+ name: gcr.io/kaniko-project/executor:debug
+ entrypoint: [""]
+ variables:
+ IMAGE_TAG: ${CI_COMMIT_REF_SLUG}
+ GIT_SUBMODULE_STRATEGY: recursive
+ GIT_SUBMODULE_DEPTH: 1
+ GIT_SUBMODULE_UPDATE_FLAGS: --jobs 4
+ before_script:
+ - echo "{\"auths\":{\"${CI_REGISTRY}\":{\"auth\":\"$(printf "%s:%s" "${CI_REGISTRY_USER}" "${CI_REGISTRY_PASSWORD}" | base64 | tr -d '\n')\"},\"$CI_DEPENDENCY_PROXY_SERVER\":{\"auth\":\"$(printf "%s:%s" ${CI_DEPENDENCY_PROXY_USER} "${CI_DEPENDENCY_PROXY_PASSWORD}" | base64 | tr -d '\n')\"}}}" > /kaniko/.docker/config.json
+ script:
+ - /kaniko/executor
+ --context "${CI_PROJECT_DIR}"
+ --dockerfile "${CI_PROJECT_DIR}/Dockerfile"
+ --destination "${CI_REGISTRY_IMAGE}:${IMAGE_TAG}"
diff --git a/Dockerfile b/Dockerfile
new file mode 100644
index 0000000000000000000000000000000000000000..a80ace75f6eebb3495be300b882c9c3776d6d7d8
--- /dev/null
+++ b/Dockerfile
@@ -0,0 +1,38 @@
+ARG BUILDER_BASE_IMAGE=jupyter/scipy-notebook:python-3.9
+FROM $BUILDER_BASE_IMAGE as builder
+
+# ================================================================================
+# Linux applications and libraries
+# ================================================================================
+
+# USER root
+#
+# RUN apt-get update \
+# && apt-get install --yes --quiet --no-install-recommends \
+# graphviz \
+# && apt-get clean \
+# && rm -rf /var/lib/apt/lists/*
+
+# ================================================================================
+# Install all needed Python Packages
+# ================================================================================
+
+USER ${NB_UID}
+
+# Install from the requirements.txt file
+COPY --chown=${NB_UID}:${NB_GID} requirements.in /tmp/
+RUN pip install --no-cache-dir --requirement /tmp/requirements.in \
+ && fix-permissions "${CONDA_DIR}" \
+ && fix-permissions "/home/${NB_USER}"
+
+# ================================================================================
+# Setup the user
+# ================================================================================
+
+USER ${NB_UID}
+WORKDIR "${HOME}"
+
+COPY --chown=${NB_UID}:${NB_GID} assets/ assets/
+COPY --chown=${NB_UID}:${NB_GID} data/ data/
+COPY --chown=${NB_UID}:${NB_GID} exploratory_analysis.ipynb .
+
diff --git a/README.md b/README.md
new file mode 100644
index 0000000000000000000000000000000000000000..22ab78caa80fdc0351b8e5db00e2c1e302e26f8a
--- /dev/null
+++ b/README.md
@@ -0,0 +1,27 @@
+# tutorial-exploratory-analysis
+
+Exploratory analyses make use of unsupervised learning techniques to extract information from unknown datasets. In this tutorial, we make use of some of the most popular clustering and dimension reduction algorithms to analyze a dataset composed of 82 octet-binary compounds.
+
+## Development
+
+Cloning the source code:
+```
+git clone git@gitlab.mpcdf.mpg.de:nomad-lab/ai-toolkit/tutorial-exploratory-analysis.git
+cd tutorial-exploratory-analysis
+git checkout updates # use a special branch
+```
+
+Running notebook image and mounting local folder into teh work directory:
+```
+docker run --rm -it -e DOCKER_STACKS_JUPYTER_CMD=notebook -p 8888:8888 -v $PWD:/home/jovyan/work gitlab-registry.mpcdf.mpg.de/nomad-lab/ai-toolkit/tutorial-exploratory-analysis:updates
+```
+
+Building the image (advanced):
+```
+docker build --pull --rm -f "Dockerfile" -t gitlab-registry.mpcdf.mpg.de/nomad-lab/ai-toolkit/tutorial-exploratory-analysis:updates "."
+```
+
+Running container with sudo feature (advanced):
+```
+docker run --rm -it --user root -e GRANT_SUDO=yes -e DOCKER_STACKS_JUPYTER_CMD=notebook -p 8888:8888 -v $PWD:/home/jovyan/work gitlab-registry.mpcdf.mpg.de/nomad-lab/ai-toolkit/tutorial-exploratory-analysis:updates
+```
diff --git a/assets/exploratory_analysis/logo_HU.png b/assets/exploratory_analysis/logo_HU.png
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diff --git a/assets/exploratory_analysis/logo_MPG.png b/assets/exploratory_analysis/logo_MPG.png
deleted file mode 100644
index 9c65d4be3575dc8e32da983ea00b728dca00845a..0000000000000000000000000000000000000000
Binary files a/assets/exploratory_analysis/logo_MPG.png and /dev/null differ
diff --git a/assets/exploratory_analysis/logo_NOMAD.png b/assets/exploratory_analysis/logo_NOMAD.png
deleted file mode 100644
index 2187e3b9351e11aa693758559114c1f2a6670731..0000000000000000000000000000000000000000
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new file mode 100644
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diff --git a/data/exploratory_analysis/octet_binaries/RS_structures.xyz b/data/exploratory_analysis/octet_binaries/RS_structures.xyz
index 64dee5a7a8b6ff088622ac5a146bf8a8ec778ff6..2b94bd45cfd4680b7ef67e03f15d141fa82a2f62 100644
--- a/data/exploratory_analysis/octet_binaries/RS_structures.xyz
+++ b/data/exploratory_analysis/octet_binaries/RS_structures.xyz
@@ -1,328 +1,3 @@
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-N 2.00450000 2.00450000 2.00450000
-2
-Lattice="0.0 2.4990000000000006 2.4990000000000006 2.4990000000000006 0.0 2.4990000000000006 2.4990000000000006 2.4990000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-7940.862745223371 Z=13.0 period=3.0 IP=-5.78049993515 EA=-0.3125 E_HOMO=-2.7839999198900003 E_LUMO=0.6949999928470001 r_s=1.09000003338 r_p=1.38999998569 r_d=1.94000005722 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-P 2.49900000 2.49900000 2.49900000
-2
-Lattice="0.0 2.824 2.824 2.824 0.0 2.824 2.824 2.824 0.0" Properties=species:S:1:pos:R:3 energy=-92644.19200438487 Z=13.0 period=3.0 IP=-5.78049993515 EA=-0.3125 E_HOMO=-2.7839999198900003 E_LUMO=0.6949999928470001 r_s=1.09000003338 r_p=1.38999998569 r_d=1.94000005722 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-Sb 2.82400000 2.82400000 2.82400000
-2
-Lattice="0.0 2.627 2.627 2.627 0.0 2.627 2.627 2.627 0.0" Properties=species:S:1:pos:R:3 energy=-57457.67995787478 Z=31.0 period=4.0 IP=-5.81820011139 EA=-0.10809999704399999 E_HOMO=-2.73200011253 E_LUMO=0.129999995232 r_s=0.9900000095370001 r_p=1.33000004292 r_d=2.16000008583 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-As 2.62700000 2.62700000 2.62700000
-2
-Lattice="0.0 2.2695 2.2695 2.2695 0.0 2.2695 2.2695 2.2695 0.0" Properties=species:S:1:pos:R:3 energy=-31239.347344138314 Z=5.0 period=2.0 IP=-8.18999958038 EA=-0.107400000095 E_HOMO=-3.71499991417 E_LUMO=2.24799990654 r_s=0.8100000023839999 r_p=0.829999983311 r_d=1.9500000476800001 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-As 2.26950000 2.26950000 2.26950000
-2
-Lattice="0.0 1.7310000000000003 1.7310000000000003 1.7310000000000003 0.0 1.7310000000000003 1.7310000000000003 1.7310000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-1075.0334152931262 Z=5.0 period=2.0 IP=-8.18999958038 EA=-0.107400000095 E_HOMO=-3.71499991417 E_LUMO=2.24799990654 r_s=0.8100000023839999 r_p=0.829999983311 r_d=1.9500000476800001 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-N 1.73100000 1.73100000 1.73100000
-2
-Lattice="0.0 2.13 2.13 2.13 0.0 2.13 2.13 2.13 0.0" Properties=species:S:1:pos:R:3 energy=-4980.2724198777205 Z=5.0 period=2.0 IP=-8.18999958038 EA=-0.107400000095 E_HOMO=-3.71499991417 E_LUMO=2.24799990654 r_s=0.8100000023839999 r_p=0.829999983311 r_d=1.9500000476800001 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-P 2.13000000 2.13000000 2.13000000
-2
-Lattice="0.0 2.4655 2.4655 2.4655 0.0 2.4655 2.4655 2.4655 0.0" Properties=species:S:1:pos:R:3 energy=-89683.61370141403 Z=5.0 period=2.0 IP=-8.18999958038 EA=-0.107400000095 E_HOMO=-3.71499991417 E_LUMO=2.24799990654 r_s=0.8100000023839999 r_p=0.829999983311 r_d=1.9500000476800001 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-Sb 2.46550000 2.46550000 2.46550000
-2
-Lattice="0.0 2.718 2.718 2.718 0.0 2.718 2.718 2.718 0.0" Properties=species:S:1:pos:R:3 energy=-113504.82696334521 Z=56.0 period=6.0 IP=-5.515699863430001 EA=0.277999997139 E_HOMO=-3.3459999561299996 E_LUMO=-2.1289999484999997 r_s=2.15000009537 r_p=2.63000011444 r_d=1.35000002384 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-O 2.71800000 2.71800000 2.71800000
-2
-Lattice="0.0 3.1355000000000004 3.1355000000000004 3.1355000000000004 0.0 3.1355000000000004 3.1355000000000004 3.1355000000000004 0.0" Properties=species:S:1:pos:R:3 energy=-117910.27093993322 Z=56.0 period=6.0 IP=-5.515699863430001 EA=0.277999997139 E_HOMO=-3.3459999561299996 E_LUMO=-2.1289999484999997 r_s=2.15000009537 r_p=2.63000011444 r_d=1.35000002384 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-S 3.13550000 3.13550000 3.13550000
-2
-Lattice="0.0 3.2375 3.2375 3.2375 0.0 3.2375 3.2375 3.2375 0.0" Properties=species:S:1:pos:R:3 energy=-145716.76967211007 Z=56.0 period=6.0 IP=-5.515699863430001 EA=0.277999997139 E_HOMO=-3.3459999561299996 E_LUMO=-2.1289999484999997 r_s=2.15000009537 r_p=2.63000011444 r_d=1.35000002384 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-Se 3.23750000 3.23750000 3.23750000
-2
-Lattice="0.0 3.4310000000000005 3.4310000000000005 3.4310000000000005 0.0 3.4310000000000005 3.4310000000000005 3.4310000000000005 0.0" Properties=species:S:1:pos:R:3 energy=-206204.2290453692 Z=56.0 period=6.0 IP=-5.515699863430001 EA=0.277999997139 E_HOMO=-3.3459999561299996 E_LUMO=-2.1289999484999997 r_s=2.15000009537 r_p=2.63000011444 r_d=1.35000002384 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-Te 3.43100000 3.43100000 3.43100000
-2
-Lattice="0.0 1.792 1.792 1.792 0.0 1.792 1.792 1.792 0.0" Properties=species:S:1:pos:R:3 energy=-1218.439958463514 Z=4.0 period=2.0 IP=-9.459400177000001 EA=0.630500018597 E_HOMO=-5.599999904630001 E_LUMO=-2.0980000495900004 r_s=1.08000004292 r_p=1.21000003815 r_d=2.88000011444 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-O 1.79200000 1.79200000 1.79200000
-2
-Lattice="0.0 2.2785 2.2785 2.2785 0.0 2.2785 2.2785 2.2785 0.0" Properties=species:S:1:pos:R:3 energy=-5622.515539493347 Z=4.0 period=2.0 IP=-9.459400177000001 EA=0.630500018597 E_HOMO=-5.599999904630001 E_LUMO=-2.0980000495900004 r_s=1.08000004292 r_p=1.21000003815 r_d=2.88000011444 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-S 2.27850000 2.27850000 2.27850000
-2
-Lattice="0.0 2.417 2.417 2.417 0.0 2.417 2.417 2.417 0.0" Properties=species:S:1:pos:R:3 energy=-33428.79676209965 Z=4.0 period=2.0 IP=-9.459400177000001 EA=0.630500018597 E_HOMO=-5.599999904630001 E_LUMO=-2.0980000495900004 r_s=1.08000004292 r_p=1.21000003815 r_d=2.88000011444 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-Se 2.41700000 2.41700000 2.41700000
-2
-Lattice="0.0 2.6335 2.6335 2.6335 0.0 2.6335 2.6335 2.6335 0.0" Properties=species:S:1:pos:R:3 energy=-93916.10418609559 Z=4.0 period=2.0 IP=-9.459400177000001 EA=0.630500018597 E_HOMO=-5.599999904630001 E_LUMO=-2.0980000495900004 r_s=1.08000004292 r_p=1.21000003815 r_d=2.88000011444 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-Te 2.63350000 2.63350000 2.63350000
-2
-Lattice="0.0 1.748 1.748 1.748 0.0 1.748 1.748 1.748 0.0" Properties=species:S:1:pos:R:3 energy=-1026.5488202746917 Z=6.0 period=2.0 IP=-10.851699829100001 EA=-0.87239998579 E_HOMO=-5.415999889369999 E_LUMO=1.99199998379 r_s=0.6399999856949999 r_p=0.629999995232 r_d=1.62999999523 pbc="T T T"
-C 0.00000000 0.00000000 0.00000000
-C 1.74800000 1.74800000 1.74800000
-2
-Lattice="0.0 2.355 2.355 2.355 0.0 2.355 2.355 2.355 0.0" Properties=species:S:1:pos:R:3 energy=-10276.90108522353 Z=20.0 period=4.0 IP=-6.4279999733 EA=0.303900003433 E_HOMO=-3.8640000820199996 E_LUMO=-2.132999897 r_s=1.7599999904599997 r_p=2.31999993324 r_d=0.6800000071529999 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-O 2.35500000 2.35500000 2.35500000
-2
-Lattice="0.0 2.7825000000000006 2.7825000000000006 2.7825000000000006 0.0 2.7825000000000006 2.7825000000000006 2.7825000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-14681.946741034999 Z=20.0 period=4.0 IP=-6.4279999733 EA=0.303900003433 E_HOMO=-3.8640000820199996 E_LUMO=-2.132999897 r_s=1.7599999904599997 r_p=2.31999993324 r_d=0.6800000071529999 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-S 2.78250000 2.78250000 2.78250000
-2
-Lattice="0.0 2.8965 2.8965 2.8965 0.0 2.8965 2.8965 2.8965 0.0" Properties=species:S:1:pos:R:3 energy=-42488.3529202005 Z=20.0 period=4.0 IP=-6.4279999733 EA=0.303900003433 E_HOMO=-3.8640000820199996 E_LUMO=-2.132999897 r_s=1.7599999904599997 r_p=2.31999993324 r_d=0.6800000071529999 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-Se 2.89650000 2.89650000 2.89650000
-2
-Lattice="0.0 3.1045 3.1045 3.1045 0.0 3.1045 3.1045 3.1045 0.0" Properties=species:S:1:pos:R:3 energy=-102975.69611891978 Z=20.0 period=4.0 IP=-6.4279999733 EA=0.303900003433 E_HOMO=-3.8640000820199996 E_LUMO=-2.132999897 r_s=1.7599999904599997 r_p=2.31999993324 r_d=0.6800000071529999 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-Te 3.10450000 3.10450000 3.10450000
-2
-Lattice="0.0 2.318 2.318 2.318 0.0 2.318 2.318 2.318 0.0" Properties=species:S:1:pos:R:3 energy=-78015.16830946339 Z=48.0 period=5.0 IP=-9.5813999176 EA=0.838699996471 E_HOMO=-5.952000141139999 E_LUMO=-1.30900001526 r_s=1.23000001907 r_p=1.7400000095400003 r_d=2.59999990463 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-O 2.31800000 2.31800000 2.31800000
-2
-Lattice="0.0 2.6685000000000003 2.6685000000000003 2.6685000000000003 0.0 2.6685000000000003 2.6685000000000003 2.6685000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-82420.56336174316 Z=48.0 period=5.0 IP=-9.5813999176 EA=0.838699996471 E_HOMO=-5.952000141139999 E_LUMO=-1.30900001526 r_s=1.23000001907 r_p=1.7400000095400003 r_d=2.59999990463 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-S 2.66850000 2.66850000 2.66850000
-2
-Lattice="0.0 2.7815000000000003 2.7815000000000003 2.7815000000000003 0.0 2.7815000000000003 2.7815000000000003 2.7815000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-110227.06126082806 Z=48.0 period=5.0 IP=-9.5813999176 EA=0.838699996471 E_HOMO=-5.952000141139999 E_LUMO=-1.30900001526 r_s=1.23000001907 r_p=1.7400000095400003 r_d=2.59999990463 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-Se 2.78150000 2.78150000 2.78150000
-2
-Lattice="0.0 2.9655000000000005 2.9655000000000005 2.9655000000000005 0.0 2.9655000000000005 2.9655000000000005 2.9655000000000005 0.0" Properties=species:S:1:pos:R:3 energy=-170714.5893124294 Z=48.0 period=5.0 IP=-9.5813999176 EA=0.838699996471 E_HOMO=-5.952000141139999 E_LUMO=-1.30900001526 r_s=1.23000001907 r_p=1.7400000095400003 r_d=2.59999990463 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-Te 2.96550000 2.96550000 2.96550000
-2
-Lattice="0.0 3.5105 3.5105 3.5105 0.0 3.5105 3.5105 3.5105 0.0" Properties=species:S:1:pos:R:3 energy=-143254.4343374349 Z=55.0 period=6.0 IP=-4.0061998367300005 EA=-0.569599986076 E_HOMO=-2.22000002861 E_LUMO=-0.547999978065 r_s=2.46000003815 r_p=3.16000008583 r_d=1.9700000286099997 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-Br 3.51050000 3.51050000 3.51050000
-2
-Lattice="0.0 3.365 3.365 3.365 0.0 3.365 3.365 3.365 0.0" Properties=species:S:1:pos:R:3 energy=-113870.6262104306 Z=55.0 period=6.0 IP=-4.0061998367300005 EA=-0.569599986076 E_HOMO=-2.22000002861 E_LUMO=-0.547999978065 r_s=2.46000003815 r_p=3.16000008583 r_d=1.9700000286099997 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-Cl 3.36500000 3.36500000 3.36500000
-2
-Lattice="0.0 2.9025 2.9025 2.9025 0.0 2.9025 2.9025 2.9025 0.0" Properties=species:S:1:pos:R:3 energy=-108950.88884883074 Z=55.0 period=6.0 IP=-4.0061998367300005 EA=-0.569599986076 E_HOMO=-2.22000002861 E_LUMO=-0.547999978065 r_s=2.46000003815 r_p=3.16000008583 r_d=1.9700000286099997 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-F 2.90250000 2.90250000 2.90250000
-2
-Lattice="0.0 3.7270000000000003 3.7270000000000003 3.7270000000000003 0.0 3.7270000000000003 3.7270000000000003 3.7270000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-205812.1828572401 Z=55.0 period=6.0 IP=-4.0061998367300005 EA=-0.569599986076 E_HOMO=-2.22000002861 E_LUMO=-0.547999978065 r_s=2.46000003815 r_p=3.16000008583 r_d=1.9700000286099997 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-I 3.72700000 3.72700000 3.72700000
-2
-Lattice="0.0 2.5930000000000004 2.5930000000000004 2.5930000000000004 0.0 2.5930000000000004 2.5930000000000004 2.5930000000000004 0.0" Properties=species:S:1:pos:R:3 energy=-58243.772836020624 Z=29.0 period=4.0 IP=-8.38879966736 EA=-1.6384999752 E_HOMO=-4.855999946590001 E_LUMO=-0.64099997282 r_s=1.20000004768 r_p=1.67999994755 r_d=2.57999992371 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-Br 2.59300000 2.59300000 2.59300000
-2
-Lattice="0.0 2.4645 2.4645 2.4645 0.0 2.4645 2.4645 2.4645 0.0" Properties=species:S:1:pos:R:3 energy=-28859.946960543413 Z=29.0 period=4.0 IP=-8.38879966736 EA=-1.6384999752 E_HOMO=-4.855999946590001 E_LUMO=-0.64099997282 r_s=1.20000004768 r_p=1.67999994755 r_d=2.57999992371 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-Cl 2.46450000 2.46450000 2.46450000
-2
-Lattice="0.0 2.1985 2.1985 2.1985 0.0 2.1985 2.1985 2.1985 0.0" Properties=species:S:1:pos:R:3 energy=-23939.960840976764 Z=29.0 period=4.0 IP=-8.38879966736 EA=-1.6384999752 E_HOMO=-4.855999946590001 E_LUMO=-0.64099997282 r_s=1.20000004768 r_p=1.67999994755 r_d=2.57999992371 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-F 2.19850000 2.19850000 2.19850000
-2
-Lattice="0.0 2.7605 2.7605 2.7605 0.0 2.7605 2.7605 2.7605 0.0" Properties=species:S:1:pos:R:3 energy=-120801.61870824985 Z=29.0 period=4.0 IP=-8.38879966736 EA=-1.6384999752 E_HOMO=-4.855999946590001 E_LUMO=-0.64099997282 r_s=1.20000004768 r_p=1.67999994755 r_d=2.57999992371 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-I 2.76050000 2.76050000 2.76050000
-2
-Lattice="0.0 2.091 2.091 2.091 0.0 2.091 2.091 2.091 0.0" Properties=species:S:1:pos:R:3 energy=-27292.963945678744 Z=31.0 period=4.0 IP=-5.81820011139 EA=-0.10809999704399999 E_HOMO=-2.73200011253 E_LUMO=0.129999995232 r_s=0.9900000095370001 r_p=1.33000004292 r_d=2.16000008583 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-N 2.09100000 2.09100000 2.09100000
-2
-Lattice="0.0 2.5245000000000006 2.5245000000000006 2.5245000000000006 0.0 2.5245000000000006 2.5245000000000006 2.5245000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-31198.35551591384 Z=31.0 period=4.0 IP=-5.81820011139 EA=-0.10809999704399999 E_HOMO=-2.73200011253 E_LUMO=0.129999995232 r_s=0.9900000095370001 r_p=1.33000004292 r_d=2.16000008583 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-P 2.52450000 2.52450000 2.52450000
-2
-Lattice="0.0 2.8225 2.8225 2.8225 0.0 2.8225 2.8225 2.8225 0.0" Properties=species:S:1:pos:R:3 energy=-115901.98274863836 Z=31.0 period=4.0 IP=-5.81820011139 EA=-0.10809999704399999 E_HOMO=-2.73200011253 E_LUMO=0.129999995232 r_s=0.9900000095370001 r_p=1.33000004292 r_d=2.16000008583 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-Sb 2.82250000 2.82250000 2.82250000
-2
-Lattice="0.0 2.6455 2.6455 2.6455 0.0 2.6455 2.6455 2.6455 0.0" Properties=species:S:1:pos:R:3 energy=-57359.56120416938 Z=32.0 period=4.0 IP=-7.566999912260001 EA=-0.9490000009540001 E_HOMO=-4.04600000381 E_LUMO=2.17499995232 r_s=0.920000016689 r_p=1.15999996662 r_d=2.36999988556 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-Ge 2.64550000 2.64550000 2.64550000
-2
-Lattice="0.0 2.156 2.156 2.156 0.0 2.156 2.156 2.156 0.0" Properties=species:S:1:pos:R:3 energy=-29193.278475127725 Z=32.0 period=4.0 IP=-7.566999912260001 EA=-0.9490000009540001 E_HOMO=-4.04600000381 E_LUMO=2.17499995232 r_s=0.920000016689 r_p=1.15999996662 r_d=2.36999988556 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-C 2.15600000 2.15600000 2.15600000
-2
-Lattice="0.0 2.57 2.57 2.57 0.0 2.57 2.57 2.57 0.0" Properties=species:S:1:pos:R:3 energy=-32616.69403888785 Z=32.0 period=4.0 IP=-7.566999912260001 EA=-0.9490000009540001 E_HOMO=-4.04600000381 E_LUMO=2.17499995232 r_s=0.920000016689 r_p=1.15999996662 r_d=2.36999988556 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-Si 2.57000000 2.57000000 2.57000000
-2
-Lattice="0.0 2.798 2.798 2.798 0.0 2.798 2.798 2.798 0.0" Properties=species:S:1:pos:R:3 energy=-111895.78725476544 Z=49.0 period=5.0 IP=-5.53739976883 EA=-0.256300002337 E_HOMO=-2.6970000267 E_LUMO=0.36800000071500005 r_s=1.12999999523 r_p=1.5 r_d=3.1099998951 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-As 2.79800000 2.79800000 2.79800000
-2
-Lattice="0.0 2.302 2.302 2.302 0.0 2.302 2.302 2.302 0.0" Properties=species:S:1:pos:R:3 energy=-81730.71478475723 Z=49.0 period=5.0 IP=-5.53739976883 EA=-0.256300002337 E_HOMO=-2.6970000267 E_LUMO=0.36800000071500005 r_s=1.12999999523 r_p=1.5 r_d=3.1099998951 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-N 2.30200000 2.30200000 2.30200000
-2
-Lattice="0.0 2.7075 2.7075 2.7075 0.0 2.7075 2.7075 2.7075 0.0" Properties=species:S:1:pos:R:3 energy=-85636.41199652261 Z=49.0 period=5.0 IP=-5.53739976883 EA=-0.256300002337 E_HOMO=-2.6970000267 E_LUMO=0.36800000071500005 r_s=1.12999999523 r_p=1.5 r_d=3.1099998951 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-P 2.70750000 2.70750000 2.70750000
-2
-Lattice="0.0 2.988 2.988 2.988 0.0 2.988 2.988 2.988 0.0" Properties=species:S:1:pos:R:3 energy=-170340.10360629848 Z=49.0 period=5.0 IP=-5.53739976883 EA=-0.256300002337 E_HOMO=-2.6970000267 E_LUMO=0.36800000071500005 r_s=1.12999999523 r_p=1.5 r_d=3.1099998951 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-Sb 2.98800000 2.98800000 2.98800000
-2
-Lattice="0.0 3.186 3.186 3.186 0.0 3.186 3.186 3.186 0.0" Properties=species:S:1:pos:R:3 energy=-43846.22818606151 Z=19.0 period=4.0 IP=-4.43319988251 EA=-0.621299982071 E_HOMO=-2.4260001182599997 E_LUMO=-0.6970000267030001 r_s=2.13000011444 r_p=2.4400000572200002 r_d=1.78999996185 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-Br 3.18600000 3.18600000 3.18600000
-2
-Lattice="0.0 3.039 3.039 3.039 0.0 3.039 3.039 3.039 0.0" Properties=species:S:1:pos:R:3 energy=-14462.44447168486 Z=19.0 period=4.0 IP=-4.43319988251 EA=-0.621299982071 E_HOMO=-2.4260001182599997 E_LUMO=-0.6970000267030001 r_s=2.13000011444 r_p=2.4400000572200002 r_d=1.78999996185 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-Cl 3.03900000 3.03900000 3.03900000
-2
-Lattice="0.0 2.5815 2.5815 2.5815 0.0 2.5815 2.5815 2.5815 0.0" Properties=species:S:1:pos:R:3 energy=-9542.777877059552 Z=19.0 period=4.0 IP=-4.43319988251 EA=-0.621299982071 E_HOMO=-2.4260001182599997 E_LUMO=-0.6970000267030001 r_s=2.13000011444 r_p=2.4400000572200002 r_d=1.78999996185 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-F 2.58150000 2.58150000 2.58150000
-2
-Lattice="0.0 3.408 3.408 3.408 0.0 3.408 3.408 3.408 0.0" Properties=species:S:1:pos:R:3 energy=-106403.94989684867 Z=19.0 period=4.0 IP=-4.43319988251 EA=-0.621299982071 E_HOMO=-2.4260001182599997 E_LUMO=-0.6970000267030001 r_s=2.13000011444 r_p=2.4400000572200002 r_d=1.78999996185 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-I 3.40800000 3.40800000 3.40800000
-2
-Lattice="0.0 2.6555000000000004 2.6555000000000004 2.6555000000000004 0.0 2.6555000000000004 2.6555000000000004 2.6555000000000004 0.0" Properties=species:S:1:pos:R:3 energy=-35758.254036685415 Z=3.0 period=2.0 IP=-5.32910013199 EA=-0.698099970818 E_HOMO=-2.8740000724799994 E_LUMO=-0.9779999852179999 r_s=1.64999997616 r_p=2.0 r_d=6.92999982834 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-Br 2.65550000 2.65550000 2.65550000
-2
-Lattice="0.0 2.483 2.483 2.483 0.0 2.483 2.483 2.483 0.0" Properties=species:S:1:pos:R:3 energy=-6374.542821311546 Z=3.0 period=2.0 IP=-5.32910013199 EA=-0.698099970818 E_HOMO=-2.8740000724799994 E_LUMO=-0.9779999852179999 r_s=1.64999997616 r_p=2.0 r_d=6.92999982834 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-Cl 2.48300000 2.48300000 2.48300000
-2
-Lattice="0.0 1.9555 1.9555 1.9555 0.0 1.9555 1.9555 1.9555 0.0" Properties=species:S:1:pos:R:3 energy=-1455.2422308540065 Z=3.0 period=2.0 IP=-5.32910013199 EA=-0.698099970818 E_HOMO=-2.8740000724799994 E_LUMO=-0.9779999852179999 r_s=1.64999997616 r_p=2.0 r_d=6.92999982834 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-F 1.95550000 1.95550000 1.95550000
-2
-Lattice="0.0 2.9025 2.9025 2.9025 0.0 2.9025 2.9025 2.9025 0.0" Properties=species:S:1:pos:R:3 energy=-98315.90504246672 Z=3.0 period=2.0 IP=-5.32910013199 EA=-0.698099970818 E_HOMO=-2.8740000724799994 E_LUMO=-0.9779999852179999 r_s=1.64999997616 r_p=2.0 r_d=6.92999982834 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-I 2.90250000 2.90250000 2.90250000
-2
-Lattice="0.0 2.03987 2.03987 2.03987 0.0 2.03987 2.03987 2.03987 0.0" Properties=species:S:1:pos:R:3 energy=-3737.0747449401097 Z=12.0 period=3.0 IP=-8.037099838260001 EA=0.692499995232 E_HOMO=-4.78200006485 E_LUMO=-1.3580000400499999 r_s=1.33000004292 r_p=1.89999997616 r_d=3.17000007629 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-O 2.03987000 2.03987000 2.03987000
-2
-Lattice="0.0 2.566 2.566 2.566 0.0 2.566 2.566 2.566 0.0" Properties=species:S:1:pos:R:3 energy=-8141.593383043353 Z=12.0 period=3.0 IP=-8.037099838260001 EA=0.692499995232 E_HOMO=-4.78200006485 E_LUMO=-1.3580000400499999 r_s=1.33000004292 r_p=1.89999997616 r_d=3.17000007629 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-S 2.56600000 2.56600000 2.56600000
-2
-Lattice="0.0 2.6975 2.6975 2.6975 0.0 2.6975 2.6975 2.6975 0.0" Properties=species:S:1:pos:R:3 energy=-35947.940030845435 Z=12.0 period=3.0 IP=-8.037099838260001 EA=0.692499995232 E_HOMO=-4.78200006485 E_LUMO=-1.3580000400499999 r_s=1.33000004292 r_p=1.89999997616 r_d=3.17000007629 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-Se 2.69750000 2.69750000 2.69750000
-2
-Lattice="0.0 2.9215 2.9215 2.9215 0.0 2.9215 2.9215 2.9215 0.0" Properties=species:S:1:pos:R:3 energy=-96435.2383537187 Z=12.0 period=3.0 IP=-8.037099838260001 EA=0.692499995232 E_HOMO=-4.78200006485 E_LUMO=-1.3580000400499999 r_s=1.33000004292 r_p=1.89999997616 r_d=3.17000007629 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-Te 2.92150000 2.92150000 2.92150000
-2
-Lattice="0.0 2.893 2.893 2.893 0.0 2.893 2.893 2.893 0.0" Properties=species:S:1:pos:R:3 energy=-37859.126083455434 Z=11.0 period=3.0 IP=-5.223100185390001 EA=-0.715699970722 E_HOMO=-2.8190000057200004 E_LUMO=-0.717999994755 r_s=1.71000003815 r_p=2.59999990463 r_d=6.57000017166 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-Br 2.89300000 2.89300000 2.89300000
-2
-Lattice="0.0 2.7325 2.7325 2.7325 0.0 2.7325 2.7325 2.7325 0.0" Properties=species:S:1:pos:R:3 energy=-8475.37343440655 Z=11.0 period=3.0 IP=-5.223100185390001 EA=-0.715699970722 E_HOMO=-2.8190000057200004 E_LUMO=-0.717999994755 r_s=1.71000003815 r_p=2.59999990463 r_d=6.57000017166 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-Cl 2.73250000 2.73250000 2.73250000
-2
-Lattice="0.0 2.252 2.252 2.252 0.0 2.252 2.252 2.252 0.0" Properties=species:S:1:pos:R:3 energy=-3555.8434060251107 Z=11.0 period=3.0 IP=-5.223100185390001 EA=-0.715699970722 E_HOMO=-2.8190000057200004 E_LUMO=-0.717999994755 r_s=1.71000003815 r_p=2.59999990463 r_d=6.57000017166 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-F 2.25200000 2.25200000 2.25200000
-2
-Lattice="0.0 3.13 3.13 3.13 0.0 3.13 3.13 3.13 0.0" Properties=species:S:1:pos:R:3 energy=-100416.81623126328 Z=11.0 period=3.0 IP=-5.223100185390001 EA=-0.715699970722 E_HOMO=-2.8190000057200004 E_LUMO=-0.717999994755 r_s=1.71000003815 r_p=2.59999990463 r_d=6.57000017166 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-I 3.13000000 3.13000000 3.13000000
-2
-Lattice="0.0 3.3335 3.3335 3.3335 0.0 3.3335 3.3335 3.3335 0.0" Properties=species:S:1:pos:R:3 energy=-76473.68939266614 Z=37.0 period=5.0 IP=-4.28889989853 EA=-0.590399980545 E_HOMO=-2.3599998951 E_LUMO=-0.704999983311 r_s=2.24000000954 r_p=3.20000004768 r_d=1.96000003815 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-Br 3.33350000 3.33350000 3.33350000
-2
-Lattice="0.0 3.189 3.189 3.189 0.0 3.189 3.189 3.189 0.0" Properties=species:S:1:pos:R:3 energy=-47089.89292301863 Z=37.0 period=5.0 IP=-4.28889989853 EA=-0.590399980545 E_HOMO=-2.3599998951 E_LUMO=-0.704999983311 r_s=2.24000000954 r_p=3.20000004768 r_d=1.96000003815 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-Cl 3.18900000 3.18900000 3.18900000
-2
-Lattice="0.0 2.7320000000000007 2.7320000000000007 2.7320000000000007 0.0 2.7320000000000007 2.7320000000000007 2.7320000000000007 0.0" Properties=species:S:1:pos:R:3 energy=-42170.18365900315 Z=37.0 period=5.0 IP=-4.28889989853 EA=-0.590399980545 E_HOMO=-2.3599998951 E_LUMO=-0.704999983311 r_s=2.24000000954 r_p=3.20000004768 r_d=1.96000003815 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-F 2.73200000 2.73200000 2.73200000
-2
-Lattice="0.0 3.552 3.552 3.552 0.0 3.552 3.552 3.552 0.0" Properties=species:S:1:pos:R:3 energy=-139031.4254132218 Z=37.0 period=5.0 IP=-4.28889989853 EA=-0.590399980545 E_HOMO=-2.3599998951 E_LUMO=-0.704999983311 r_s=2.24000000954 r_p=3.20000004768 r_d=1.96000003815 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-I 3.55200000 3.55200000 3.55200000
-2
-Lattice="0.0 2.4975 2.4975 2.4975 0.0 2.4975 2.4975 2.4975 0.0" Properties=species:S:1:pos:R:3 energy=-7873.897162319816 Z=14.0 period=3.0 IP=-7.75769996643 EA=-0.992999970913 E_HOMO=-4.16300010681 E_LUMO=0.439999997616 r_s=0.9399999976160001 r_p=1.12999999523 r_d=1.88999998569 pbc="T T T"
-Si 0.00000000 0.00000000 0.00000000
-Si 2.49750000 2.49750000 2.49750000
-2
-Lattice="0.0 2.0025 2.0025 2.0025 0.0 2.0025 2.0025 2.0025 0.0" Properties=species:S:1:pos:R:3 energy=-4451.285598745774 Z=14.0 period=3.0 IP=-7.75769996643 EA=-0.992999970913 E_HOMO=-4.16300010681 E_LUMO=0.439999997616 r_s=0.9399999976160001 r_p=1.12999999523 r_d=1.88999998569 pbc="T T T"
-Si 0.00000000 0.00000000 0.00000000
-C 2.00250000 2.00250000 2.00250000
-2
-Lattice="0.0 3.0045 3.0045 3.0045 0.0 3.0045 3.0045 3.0045 0.0" Properties=species:S:1:pos:R:3 energy=-170215.3505922382 Z=50.0 period=5.0 IP=-7.04279994965 EA=-1.03919994831 E_HOMO=-3.86599993706 E_LUMO=0.008000000379979999 r_s=1.05999994278 r_p=1.34000003338 r_d=2.02999997139 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Sn 3.00450000 3.00450000 3.00450000
-2
-Lattice="0.0 2.355 2.355 2.355 0.0 2.355 2.355 2.355 0.0" Properties=species:S:1:pos:R:3 energy=-85621.03540856167 Z=50.0 period=5.0 IP=-7.04279994965 EA=-1.03919994831 E_HOMO=-3.86599993706 E_LUMO=0.008000000379979999 r_s=1.05999994278 r_p=1.34000003338 r_d=2.02999997139 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-C 2.35500000 2.35500000 2.35500000
-2
-Lattice="0.0 2.828 2.828 2.828 0.0 2.828 2.828 2.828 0.0" Properties=species:S:1:pos:R:3 energy=-113787.45028712797 Z=50.0 period=5.0 IP=-7.04279994965 EA=-1.03919994831 E_HOMO=-3.86599993706 E_LUMO=0.008000000379979999 r_s=1.05999994278 r_p=1.34000003338 r_d=2.02999997139 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Ge 2.82800000 2.82800000 2.82800000
-2
-Lattice="0.0 2.7695000000000003 2.7695000000000003 2.7695000000000003 0.0 2.7695000000000003 2.7695000000000003 2.7695000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-89044.49540319394 Z=50.0 period=5.0 IP=-7.04279994965 EA=-1.03919994831 E_HOMO=-3.86599993706 E_LUMO=0.008000000379979999 r_s=1.05999994278 r_p=1.34000003338 r_d=2.02999997139 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Si 2.76950000 2.76950000 2.76950000
-2
-Lattice="0.0 2.533 2.533 2.533 0.0 2.533 2.533 2.533 0.0" Properties=species:S:1:pos:R:3 energy=-44570.36172228581 Z=38.0 period=5.0 IP=-6.03159999847 EA=0.34310001134900003 E_HOMO=-3.64100003242 E_LUMO=-1.3789999485 r_s=1.90999996662 r_p=2.54999995232 r_d=1.20000004768 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-O 2.53300000 2.53300000 2.53300000
-2
-Lattice="0.0 2.953 2.953 2.953 0.0 2.953 2.953 2.953 0.0" Properties=species:S:1:pos:R:3 energy=-48975.63558331968 Z=38.0 period=5.0 IP=-6.03159999847 EA=0.34310001134900003 E_HOMO=-3.64100003242 E_LUMO=-1.3789999485 r_s=1.90999996662 r_p=2.54999995232 r_d=1.20000004768 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-S 2.95300000 2.95300000 2.95300000
-2
-Lattice="0.0 3.062 3.062 3.062 0.0 3.062 3.062 3.062 0.0" Properties=species:S:1:pos:R:3 energy=-76782.08842904876 Z=38.0 period=5.0 IP=-6.03159999847 EA=0.34310001134900003 E_HOMO=-3.64100003242 E_LUMO=-1.3789999485 r_s=1.90999996662 r_p=2.54999995232 r_d=1.20000004768 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-Se 3.06200000 3.06200000 3.06200000
-2
-Lattice="0.0 3.2635 3.2635 3.2635 0.0 3.2635 3.2635 3.2635 0.0" Properties=species:S:1:pos:R:3 energy=-137269.48714743802 Z=38.0 period=5.0 IP=-6.03159999847 EA=0.34310001134900003 E_HOMO=-3.64100003242 E_LUMO=-1.3789999485 r_s=1.90999996662 r_p=2.54999995232 r_d=1.20000004768 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-Te 3.26350000 3.26350000 3.26350000
-2
-Lattice="0.0 2.106 2.106 2.106 0.0 2.106 2.106 2.106 0.0" Properties=species:S:1:pos:R:3 energy=-25540.809204712215 Z=30.0 period=4.0 IP=-10.1354999542 EA=1.08070003986 E_HOMO=-6.21700000763 E_LUMO=-1.1940000057200002 r_s=1.10000002384 r_p=1.5499999523199999 r_d=2.25 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-O 2.10600000 2.10600000 2.10600000
-2
-Lattice="0.0 2.483 2.483 2.483 0.0 2.483 2.483 2.483 0.0" Properties=species:S:1:pos:R:3 energy=-29945.889373092232 Z=30.0 period=4.0 IP=-10.1354999542 EA=1.08070003986 E_HOMO=-6.21700000763 E_LUMO=-1.1940000057200002 r_s=1.10000002384 r_p=1.5499999523199999 r_d=2.25 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-S 2.48300000 2.48300000 2.48300000
-2
-Lattice="0.0 2.607 2.607 2.607 0.0 2.607 2.607 2.607 0.0" Properties=species:S:1:pos:R:3 energy=-57752.31987547867 Z=30.0 period=4.0 IP=-10.1354999542 EA=1.08070003986 E_HOMO=-6.21700000763 E_LUMO=-1.1940000057200002 r_s=1.10000002384 r_p=1.5499999523199999 r_d=2.25 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-Se 2.60700000 2.60700000 2.60700000
-2
-Lattice="0.0 2.7985 2.7985 2.7985 0.0 2.7985 2.7985 2.7985 0.0" Properties=species:S:1:pos:R:3 energy=-118239.80767561558 Z=30.0 period=4.0 IP=-10.1354999542 EA=1.08070003986 E_HOMO=-6.21700000763 E_LUMO=-1.1940000057200002 r_s=1.10000002384 r_p=1.5499999523199999 r_d=2.25 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-Te 2.79850000 2.79850000 2.79850000
+version https://git-lfs.github.com/spec/v1
+oid sha256:6ad7a671084c3b616422e6bc39393eab3e5bb249b7eed53422b33b35280e9a02
+size 33993
diff --git a/data/exploratory_analysis/octet_binaries/ZB_structures.xyz b/data/exploratory_analysis/octet_binaries/ZB_structures.xyz
index 24343085e7bee4e49d4908e8d97ad618a811abab..68f19ebe92d85795db6fe2d9e4f3751954038f05 100644
--- a/data/exploratory_analysis/octet_binaries/ZB_structures.xyz
+++ b/data/exploratory_analysis/octet_binaries/ZB_structures.xyz
@@ -1,328 +1,3 @@
-2
-Lattice="0.0 3.0175 3.0175 3.0175 0.0 3.0175 3.0175 3.0175 0.0" Properties=species:S:1:pos:R:3 energy=-108781.30392515441 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Ag 0.00000000 0.00000000 0.00000000
-Br 1.50875000 1.50875000 1.50875000
-2
-Lattice="0.0 2.8900000000000006 2.8900000000000006 2.8900000000000006 0.0 2.8900000000000006 2.8900000000000006 2.8900000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-79397.40828546332 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Ag 0.00000000 0.00000000 0.00000000
-Cl 1.44500000 1.44500000 1.44500000
-2
-Lattice="0.0 2.601 2.601 2.601 0.0 2.601 2.601 2.601 0.0" Properties=species:S:1:pos:R:3 energy=-74477.27440749042 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Ag 0.00000000 0.00000000 0.00000000
-F 1.30050000 1.30050000 1.30050000
-2
-Lattice="0.0 3.1775 3.1775 3.1775 0.0 3.1775 3.1775 3.1775 0.0" Properties=species:S:1:pos:R:3 energy=-171339.2451068673 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Ag 0.00000000 0.00000000 0.00000000
-I 1.58875000 1.58875000 1.58875000
-2
-Lattice="0.0 2.816 2.816 2.816 0.0 2.816 2.816 2.816 0.0" Properties=species:S:1:pos:R:3 energy=-34200.29077459535 Z=33.0 period=4.0 IP=-9.26189994812 EA=-1.8392000198400003 E_HOMO=-5.34100008011 E_LUMO=0.0640000030398 r_s=0.850000023842 r_p=1.03999996185 r_d=2.0199999809299998 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-As 1.40800000 1.40800000 1.40800000
-2
-Lattice="0.0 2.1725 2.1725 2.1725 0.0 2.1725 2.1725 2.1725 0.0" Properties=species:S:1:pos:R:3 energy=-4036.501997576937 Z=7.0 period=2.0 IP=-13.5852003098 EA=-1.86749994755 E_HOMO=-7.2389998436 E_LUMO=3.0569999218 r_s=0.540000021458 r_p=0.509999990463 r_d=1.53999996185 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-N 1.08625000 1.08625000 1.08625000
-2
-Lattice="0.0 2.718 2.718 2.718 0.0 2.718 2.718 2.718 0.0" Properties=species:S:1:pos:R:3 energy=-7941.081703564847 Z=15.0 period=3.0 IP=-9.75059986115 EA=-1.9199999570800002 E_HOMO=-5.59600019455 E_LUMO=0.18299999833099997 r_s=0.829999983311 r_p=0.97000002861 r_d=1.76999998093 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-P 1.35900000 1.35900000 1.35900000
-2
-Lattice="0.0 3.056 3.056 3.056 0.0 3.056 3.056 3.056 0.0" Properties=species:S:1:pos:R:3 energy=-92644.34887311883 Z=51.0 period=5.0 IP=-8.46829986572 EA=-1.84669995308 E_HOMO=-4.99100017548 E_LUMO=0.104999996722 r_s=1.0 r_p=1.23000001907 r_d=2.0599999427799998 pbc="T T T"
-Al 0.00000000 0.00000000 0.00000000
-Sb 1.52800000 1.52800000 1.52800000
-2
-Lattice="0.0 2.8035 2.8035 2.8035 0.0 2.8035 2.8035 2.8035 0.0" Properties=species:S:1:pos:R:3 energy=-57457.9542356472 Z=33.0 period=4.0 IP=-9.26189994812 EA=-1.8392000198400003 E_HOMO=-5.34100008011 E_LUMO=0.0640000030398 r_s=0.850000023842 r_p=1.03999996185 r_d=2.0199999809299998 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-As 1.40175000 1.40175000 1.40175000
-2
-Lattice="0.0 2.367 2.367 2.367 0.0 2.367 2.367 2.367 0.0" Properties=species:S:1:pos:R:3 energy=-31240.22232232208 Z=33.0 period=4.0 IP=-9.26189994812 EA=-1.8392000198400003 E_HOMO=-5.34100008011 E_LUMO=0.0640000030398 r_s=0.850000023842 r_p=1.03999996185 r_d=2.0199999809299998 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-As 1.18350000 1.18350000 1.18350000
-2
-Lattice="0.0 1.7915000000000003 1.7915000000000003 1.7915000000000003 0.0 1.7915000000000003 1.7915000000000003 1.7915000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-1076.7454955539624 Z=7.0 period=2.0 IP=-13.5852003098 EA=-1.86749994755 E_HOMO=-7.2389998436 E_LUMO=3.0569999218 r_s=0.540000021458 r_p=0.509999990463 r_d=1.53999996185 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-N 0.89575000 0.89575000 0.89575000
-2
-Lattice="0.0 2.246 2.246 2.246 0.0 2.246 2.246 2.246 0.0" Properties=species:S:1:pos:R:3 energy=-4981.291645038916 Z=15.0 period=3.0 IP=-9.75059986115 EA=-1.9199999570800002 E_HOMO=-5.59600019455 E_LUMO=0.18299999833099997 r_s=0.829999983311 r_p=0.97000002861 r_d=1.76999998093 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-P 1.12300000 1.12300000 1.12300000
-2
-Lattice="0.0 2.5930000000000004 2.5930000000000004 2.5930000000000004 0.0 2.5930000000000004 2.5930000000000004 2.5930000000000004 0.0" Properties=species:S:1:pos:R:3 energy=-89684.1945505284 Z=51.0 period=5.0 IP=-8.46829986572 EA=-1.84669995308 E_HOMO=-4.99100017548 E_LUMO=0.104999996722 r_s=1.0 r_p=1.23000001907 r_d=2.0599999427799998 pbc="T T T"
-B 0.00000000 0.00000000 0.00000000
-Sb 1.29650000 1.29650000 1.29650000
-2
-Lattice="0.0 2.8965 2.8965 2.8965 0.0 2.8965 2.8965 2.8965 0.0" Properties=species:S:1:pos:R:3 energy=-113504.73396479135 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-O 1.44825000 1.44825000 1.44825000
-2
-Lattice="0.0 3.433 3.433 3.433 0.0 3.433 3.433 3.433 0.0" Properties=species:S:1:pos:R:3 energy=-117909.9511775038 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-S 1.71650000 1.71650000 1.71650000
-2
-Lattice="0.0 3.5640000000000005 3.5640000000000005 3.5640000000000005 0.0 3.5640000000000005 3.5640000000000005 3.5640000000000005 0.0" Properties=species:S:1:pos:R:3 energy=-145716.42622697598 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-Se 1.78200000 1.78200000 1.78200000
-2
-Lattice="0.0 3.807 3.807 3.807 0.0 3.807 3.807 3.807 0.0" Properties=species:S:1:pos:R:3 energy=-206203.85365855953 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Ba 0.00000000 0.00000000 0.00000000
-Te 1.90350000 1.90350000 1.90350000
-2
-Lattice="0.0 1.8433800000000002 1.8433800000000002 1.8433800000000002 0.0 1.8433800000000002 1.8433800000000002 1.8433800000000002 0.0" Properties=species:S:1:pos:R:3 energy=-1219.1317960407468 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-O 0.92169000 0.92169000 0.92169000
-2
-Lattice="0.0 2.399 2.399 2.399 0.0 2.399 2.399 2.399 0.0" Properties=species:S:1:pos:R:3 energy=-5623.02186716789 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-S 1.19950000 1.19950000 1.19950000
-2
-Lattice="0.0 2.5420000000000003 2.5420000000000003 2.5420000000000003 0.0 2.5420000000000003 2.5420000000000003 2.5420000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-33429.291702542425 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-Se 1.27100000 1.27100000 1.27100000
-2
-Lattice="0.0 2.779 2.779 2.779 0.0 2.779 2.779 2.779 0.0" Properties=species:S:1:pos:R:3 energy=-93916.57277200608 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Be 0.00000000 0.00000000 0.00000000
-Te 1.38950000 1.38950000 1.38950000
-2
-Lattice="0.0 1.767 1.767 1.767 0.0 1.767 1.767 1.767 0.0" Properties=species:S:1:pos:R:3 energy=-1029.1774239138254 Z=6.0 period=2.0 IP=-10.851699829100001 EA=-0.87239998579 E_HOMO=-5.415999889369999 E_LUMO=1.99199998379 r_s=0.6399999856949999 r_p=0.629999995232 r_d=1.62999999523 pbc="T T T"
-C 0.00000000 0.00000000 0.00000000
-C 0.88350000 0.88350000 0.88350000
-2
-Lattice="0.0 2.5605 2.5605 2.5605 0.0 2.5605 2.5605 2.5605 0.0" Properties=species:S:1:pos:R:3 energy=-10276.63586618221 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-O 1.28025000 1.28025000 1.28025000
-2
-Lattice="0.0 3.0780000000000003 3.0780000000000003 3.0780000000000003 0.0 3.0780000000000003 3.0780000000000003 3.0780000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-14681.577607840461 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-S 1.53900000 1.53900000 1.53900000
-2
-Lattice="0.0 3.209 3.209 3.209 0.0 3.209 3.209 3.209 0.0" Properties=species:S:1:pos:R:3 energy=-42487.99212246608 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-Se 1.60450000 1.60450000 1.60450000
-2
-Lattice="0.0 3.4565000000000006 3.4565000000000006 3.4565000000000006 0.0 3.4565000000000006 3.4565000000000006 3.4565000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-102975.3456626407 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Ca 0.00000000 0.00000000 0.00000000
-Te 1.72825000 1.72825000 1.72825000
-2
-Lattice="0.0 2.4965 2.4965 2.4965 0.0 2.4965 2.4965 2.4965 0.0" Properties=species:S:1:pos:R:3 energy=-78015.08414810536 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-O 1.24825000 1.24825000 1.24825000
-2
-Lattice="0.0 2.88 2.88 2.88 0.0 2.88 2.88 2.88 0.0" Properties=species:S:1:pos:R:3 energy=-82420.63603453907 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-S 1.44000000 1.44000000 1.44000000
-2
-Lattice="0.0 3.0065 3.0065 3.0065 0.0 3.0065 3.0065 3.0065 0.0" Properties=species:S:1:pos:R:3 energy=-110227.14483277715 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-Se 1.50325000 1.50325000 1.50325000
-2
-Lattice="0.0 3.207 3.207 3.207 0.0 3.207 3.207 3.207 0.0" Properties=species:S:1:pos:R:3 energy=-170714.7038519616 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Cd 0.00000000 0.00000000 0.00000000
-Te 1.60350000 1.60350000 1.60350000
-2
-Lattice="0.0 3.9145 3.9145 3.9145 0.0 3.9145 3.9145 3.9145 0.0" Properties=species:S:1:pos:R:3 energy=-143254.27847013192 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-Br 1.95725000 1.95725000 1.95725000
-2
-Lattice="0.0 3.7425 3.7425 3.7425 0.0 3.7425 3.7425 3.7425 0.0" Properties=species:S:1:pos:R:3 energy=-113870.47586427315 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-Cl 1.87125000 1.87125000 1.87125000
-2
-Lattice="0.0 3.171 3.171 3.171 0.0 3.171 3.171 3.171 0.0" Properties=species:S:1:pos:R:3 energy=-108950.78058551207 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-F 1.58550000 1.58550000 1.58550000
-2
-Lattice="0.0 4.176 4.176 4.176 0.0 4.176 4.176 4.176 0.0" Properties=species:S:1:pos:R:3 energy=-205812.02046976562 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Cs 0.00000000 0.00000000 0.00000000
-I 2.08800000 2.08800000 2.08800000
-2
-Lattice="0.0 2.749 2.749 2.749 0.0 2.749 2.749 2.749 0.0" Properties=species:S:1:pos:R:3 energy=-58243.92527866041 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-Br 1.37450000 1.37450000 1.37450000
-2
-Lattice="0.0 2.6050000000000004 2.6050000000000004 2.6050000000000004 0.0 2.6050000000000004 2.6050000000000004 2.6050000000000004 0.0" Properties=species:S:1:pos:R:3 energy=-28860.103219256605 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-Cl 1.30250000 1.30250000 1.30250000
-2
-Lattice="0.0 2.3315 2.3315 2.3315 0.0 2.3315 2.3315 2.3315 0.0" Properties=species:S:1:pos:R:3 energy=-23939.94381870442 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-F 1.16575000 1.16575000 1.16575000
-2
-Lattice="0.0 2.932 2.932 2.932 0.0 2.932 2.932 2.932 0.0" Properties=species:S:1:pos:R:3 energy=-120801.82338283311 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Cu 0.00000000 0.00000000 0.00000000
-I 1.46600000 1.46600000 1.46600000
-2
-Lattice="0.0 2.23 2.23 2.23 0.0 2.23 2.23 2.23 0.0" Properties=species:S:1:pos:R:3 energy=-27293.39739091784 Z=7.0 period=2.0 IP=-13.5852003098 EA=-1.86749994755 E_HOMO=-7.2389998436 E_LUMO=3.0569999218 r_s=0.540000021458 r_p=0.509999990463 r_d=1.53999996185 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-N 1.11500000 1.11500000 1.11500000
-2
-Lattice="0.0 2.6975 2.6975 2.6975 0.0 2.6975 2.6975 2.6975 0.0" Properties=species:S:1:pos:R:3 energy=-31198.704267711593 Z=15.0 period=3.0 IP=-9.75059986115 EA=-1.9199999570800002 E_HOMO=-5.59600019455 E_LUMO=0.18299999833099997 r_s=0.829999983311 r_p=0.97000002861 r_d=1.76999998093 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-P 1.34875000 1.34875000 1.34875000
-2
-Lattice="0.0 3.026 3.026 3.026 0.0 3.026 3.026 3.026 0.0" Properties=species:S:1:pos:R:3 energy=-115902.13737392346 Z=51.0 period=5.0 IP=-8.46829986572 EA=-1.84669995308 E_HOMO=-4.99100017548 E_LUMO=0.104999996722 r_s=1.0 r_p=1.23000001907 r_d=2.0599999427799998 pbc="T T T"
-Ga 0.00000000 0.00000000 0.00000000
-Sb 1.51300000 1.51300000 1.51300000
-2
-Lattice="0.0 2.8130000000000006 2.8130000000000006 2.8130000000000006 0.0 2.8130000000000006 2.8130000000000006 2.8130000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-57359.76205669544 Z=32.0 period=4.0 IP=-7.566999912260001 EA=-0.9490000009540001 E_HOMO=-4.04600000381 E_LUMO=2.17499995232 r_s=0.920000016689 r_p=1.15999996662 r_d=2.36999988556 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-Ge 1.40650000 1.40650000 1.40650000
-2
-Lattice="0.0 2.2655 2.2655 2.2655 0.0 2.2655 2.2655 2.2655 0.0" Properties=species:S:1:pos:R:3 energy=-29194.089918007925 Z=6.0 period=2.0 IP=-10.851699829100001 EA=-0.87239998579 E_HOMO=-5.415999889369999 E_LUMO=1.99199998379 r_s=0.6399999856949999 r_p=0.629999995232 r_d=1.62999999523 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-C 1.13275000 1.13275000 1.13275000
-2
-Lattice="0.0 2.7505000000000006 2.7505000000000006 2.7505000000000006 0.0 2.7505000000000006 2.7505000000000006 2.7505000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-32616.95724905803 Z=14.0 period=3.0 IP=-7.75769996643 EA=-0.992999970913 E_HOMO=-4.16300010681 E_LUMO=0.439999997616 r_s=0.9399999976160001 r_p=1.12999999523 r_d=1.88999998569 pbc="T T T"
-Ge 0.00000000 0.00000000 0.00000000
-Si 1.37525000 1.37525000 1.37525000
-2
-Lattice="0.0 3.0140000000000002 3.0140000000000002 3.0140000000000002 0.0 3.0140000000000002 3.0140000000000002 3.0140000000000002 0.0" Properties=species:S:1:pos:R:3 energy=-111895.92130234063 Z=33.0 period=4.0 IP=-9.26189994812 EA=-1.8392000198400003 E_HOMO=-5.34100008011 E_LUMO=0.0640000030398 r_s=0.850000023842 r_p=1.03999996185 r_d=2.0199999809299998 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-As 1.50700000 1.50700000 1.50700000
-2
-Lattice="0.0 2.4715 2.4715 2.4715 0.0 2.4715 2.4715 2.4715 0.0" Properties=species:S:1:pos:R:3 energy=-81730.86850504993 Z=7.0 period=2.0 IP=-13.5852003098 EA=-1.86749994755 E_HOMO=-7.2389998436 E_LUMO=3.0569999218 r_s=0.540000021458 r_p=0.509999990463 r_d=1.53999996185 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-N 1.23575000 1.23575000 1.23575000
-2
-Lattice="0.0 2.9150000000000005 2.9150000000000005 2.9150000000000005 0.0 2.9150000000000005 2.9150000000000005 2.9150000000000005 0.0" Properties=species:S:1:pos:R:3 energy=-85636.59118980984 Z=15.0 period=3.0 IP=-9.75059986115 EA=-1.9199999570800002 E_HOMO=-5.59600019455 E_LUMO=0.18299999833099997 r_s=0.829999983311 r_p=0.97000002861 r_d=1.76999998093 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-P 1.45750000 1.45750000 1.45750000
-2
-Lattice="0.0 3.227 3.227 3.227 0.0 3.227 3.227 3.227 0.0" Properties=species:S:1:pos:R:3 energy=-170340.1816661715 Z=51.0 period=5.0 IP=-8.46829986572 EA=-1.84669995308 E_HOMO=-4.99100017548 E_LUMO=0.104999996722 r_s=1.0 r_p=1.23000001907 r_d=2.0599999427799998 pbc="T T T"
-In 0.00000000 0.00000000 0.00000000
-Sb 1.61350000 1.61350000 1.61350000
-2
-Lattice="0.0 3.5705000000000005 3.5705000000000005 3.5705000000000005 0.0 3.5705000000000005 3.5705000000000005 3.5705000000000005 0.0" Properties=species:S:1:pos:R:3 energy=-43846.06201009732 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-Br 1.78525000 1.78525000 1.78525000
-2
-Lattice="0.0 3.3865000000000003 3.3865000000000003 3.3865000000000003 0.0 3.3865000000000003 3.3865000000000003 3.3865000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-14462.280011004648 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-Cl 1.69325000 1.69325000 1.69325000
-2
-Lattice="0.0 2.8485 2.8485 2.8485 0.0 2.8485 2.8485 2.8485 0.0" Properties=species:S:1:pos:R:3 energy=-9542.631470961054 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-F 1.42425000 1.42425000 1.42425000
-2
-Lattice="0.0 3.823 3.823 3.823 0.0 3.823 3.823 3.823 0.0" Properties=species:S:1:pos:R:3 energy=-106403.78285770351 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-K 0.00000000 0.00000000 0.00000000
-I 1.91150000 1.91150000 1.91150000
-2
-Lattice="0.0 2.8440000000000003 2.8440000000000003 2.8440000000000003 0.0 2.8440000000000003 2.8440000000000003 2.8440000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-35758.22129047253 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-Br 1.42200000 1.42200000 1.42200000
-2
-Lattice="0.0 2.665 2.665 2.665 0.0 2.665 2.665 2.665 0.0" Properties=species:S:1:pos:R:3 energy=-6374.504439828846 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-Cl 1.33250000 1.33250000 1.33250000
-2
-Lattice="0.0 2.106 2.106 2.106 0.0 2.106 2.106 2.106 0.0" Properties=species:S:1:pos:R:3 energy=-1455.1827425371428 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-F 1.05300000 1.05300000 1.05300000
-2
-Lattice="0.0 3.1045 3.1045 3.1045 0.0 3.1045 3.1045 3.1045 0.0" Properties=species:S:1:pos:R:3 energy=-98315.88338153038 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Li 0.00000000 0.00000000 0.00000000
-I 1.55225000 1.55225000 1.55225000
-2
-Lattice="0.0 2.2595 2.2595 2.2595 0.0 2.2595 2.2595 2.2595 0.0" Properties=species:S:1:pos:R:3 energy=-3736.8424702157927 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-O 1.12975000 1.12975000 1.12975000
-2
-Lattice="0.0 2.799 2.799 2.799 0.0 2.799 2.799 2.799 0.0" Properties=species:S:1:pos:R:3 energy=-8141.506683538365 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-S 1.39950000 1.39950000 1.39950000
-2
-Lattice="0.0 2.938 2.938 2.938 0.0 2.938 2.938 2.938 0.0" Properties=species:S:1:pos:R:3 energy=-35947.88472904348 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-Se 1.46900000 1.46900000 1.46900000
-2
-Lattice="0.0 3.186 3.186 3.186 0.0 3.186 3.186 3.186 0.0" Properties=species:S:1:pos:R:3 energy=-96435.23376243205 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Mg 0.00000000 0.00000000 0.00000000
-Te 1.59300000 1.59300000 1.59300000
-2
-Lattice="0.0 3.189 3.189 3.189 0.0 3.189 3.189 3.189 0.0" Properties=species:S:1:pos:R:3 energy=-37858.99965472755 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-Br 1.59450000 1.59450000 1.59450000
-2
-Lattice="0.0 3.0155000000000003 3.0155000000000003 3.0155000000000003 0.0 3.0155000000000003 3.0155000000000003 3.0155000000000003 0.0" Properties=species:S:1:pos:R:3 energy=-8475.24044242147 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-Cl 1.50775000 1.50775000 1.50775000
-2
-Lattice="0.0 2.4825 2.4825 2.4825 0.0 2.4825 2.4825 2.4825 0.0" Properties=species:S:1:pos:R:3 energy=-3555.697617887323 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-F 1.24125000 1.24125000 1.24125000
-2
-Lattice="0.0 3.446 3.446 3.446 0.0 3.446 3.446 3.446 0.0" Properties=species:S:1:pos:R:3 energy=-100416.70139304109 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Na 0.00000000 0.00000000 0.00000000
-I 1.72300000 1.72300000 1.72300000
-2
-Lattice="0.0 3.7255 3.7255 3.7255 0.0 3.7255 3.7255 3.7255 0.0" Properties=species:S:1:pos:R:3 energy=-76473.52557213472 Z=35.0 period=4.0 IP=-12.649600029 EA=-3.73930001259 E_HOMO=-8.001000404360001 E_LUMO=0.7080000042919999 r_s=0.75 r_p=0.879999995232 r_d=1.87000000477 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-Br 1.86275000 1.86275000 1.86275000
-2
-Lattice="0.0 3.553 3.553 3.553 0.0 3.553 3.553 3.553 0.0" Properties=species:S:1:pos:R:3 energy=-47089.732419464555 Z=17.0 period=3.0 IP=-13.9018001556 EA=-3.9707999229400004 E_HOMO=-8.699999809269999 E_LUMO=0.574000000954 r_s=0.6800000071529999 r_p=0.7599999904629999 r_d=1.6699999570800002 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-Cl 1.77650000 1.77650000 1.77650000
-2
-Lattice="0.0 3.006 3.006 3.006 0.0 3.006 3.006 3.006 0.0" Properties=species:S:1:pos:R:3 energy=-42170.04806322617 Z=9.0 period=2.0 IP=-19.4043006897 EA=-4.27349996567 E_HOMO=-11.2939996719 E_LUMO=1.25100004673 r_s=0.409999996424 r_p=0.37000000476800005 r_d=1.42999994755 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-F 1.50300000 1.50300000 1.50300000
-2
-Lattice="0.0 3.9885 3.9885 3.9885 0.0 3.9885 3.9885 3.9885 0.0" Properties=species:S:1:pos:R:3 energy=-139031.25821177967 Z=53.0 period=5.0 IP=-11.2571001053 EA=-3.5134999752 E_HOMO=-7.2360000610399995 E_LUMO=0.212999999523 r_s=0.899999976158 r_p=1.07000005245 r_d=1.7200000286099997 pbc="T T T"
-Rb 0.00000000 0.00000000 0.00000000
-I 1.99425000 1.99425000 1.99425000
-2
-Lattice="0.0 2.7015 2.7015 2.7015 0.0 2.7015 2.7015 2.7015 0.0" Properties=species:S:1:pos:R:3 energy=-7874.176328141364 Z=14.0 period=3.0 IP=-7.75769996643 EA=-0.992999970913 E_HOMO=-4.16300010681 E_LUMO=0.439999997616 r_s=0.9399999976160001 r_p=1.12999999523 r_d=1.88999998569 pbc="T T T"
-Si 0.00000000 0.00000000 0.00000000
-Si 1.35075000 1.35075000 1.35075000
-2
-Lattice="0.0 2.1655 2.1655 2.1655 0.0 2.1655 2.1655 2.1655 0.0" Properties=species:S:1:pos:R:3 energy=-4451.95462247301 Z=6.0 period=2.0 IP=-10.851699829100001 EA=-0.87239998579 E_HOMO=-5.415999889369999 E_LUMO=1.99199998379 r_s=0.6399999856949999 r_p=0.629999995232 r_d=1.62999999523 pbc="T T T"
-Si 0.00000000 0.00000000 0.00000000
-C 1.08275000 1.08275000 1.08275000
-2
-Lattice="0.0 3.238 3.238 3.238 0.0 3.238 3.238 3.238 0.0" Properties=species:S:1:pos:R:3 energy=-170215.36755613738 Z=50.0 period=5.0 IP=-7.04279994965 EA=-1.03919994831 E_HOMO=-3.86599993706 E_LUMO=0.008000000379979999 r_s=1.05999994278 r_p=1.34000003338 r_d=2.02999997139 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Sn 1.61900000 1.61900000 1.61900000
-2
-Lattice="0.0 2.4995 2.4995 2.4995 0.0 2.4995 2.4995 2.4995 0.0" Properties=species:S:1:pos:R:3 energy=-85621.48894653581 Z=6.0 period=2.0 IP=-10.851699829100001 EA=-0.87239998579 E_HOMO=-5.415999889369999 E_LUMO=1.99199998379 r_s=0.6399999856949999 r_p=0.629999995232 r_d=1.62999999523 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-C 1.24975000 1.24975000 1.24975000
-2
-Lattice="0.0 3.03 3.03 3.03 0.0 3.03 3.03 3.03 0.0" Properties=species:S:1:pos:R:3 energy=-113787.5319504882 Z=32.0 period=4.0 IP=-7.566999912260001 EA=-0.9490000009540001 E_HOMO=-4.04600000381 E_LUMO=2.17499995232 r_s=0.920000016689 r_p=1.15999996662 r_d=2.36999988556 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Ge 1.51500000 1.51500000 1.51500000
-2
-Lattice="0.0 2.9765 2.9765 2.9765 0.0 2.9765 2.9765 2.9765 0.0" Properties=species:S:1:pos:R:3 energy=-89044.63051199305 Z=14.0 period=3.0 IP=-7.75769996643 EA=-0.992999970913 E_HOMO=-4.16300010681 E_LUMO=0.439999997616 r_s=0.9399999976160001 r_p=1.12999999523 r_d=1.88999998569 pbc="T T T"
-Sn 0.00000000 0.00000000 0.00000000
-Si 1.48825000 1.48825000 1.48825000
-2
-Lattice="0.0 2.74 2.74 2.74 0.0 2.74 2.74 2.74 0.0" Properties=species:S:1:pos:R:3 energy=-44570.141415662634 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-O 1.37000000 1.37000000 1.37000000
-2
-Lattice="0.0 3.257 3.257 3.257 0.0 3.257 3.257 3.257 0.0" Properties=species:S:1:pos:R:3 energy=-48975.26714918975 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-S 1.62850000 1.62850000 1.62850000
-2
-Lattice="0.0 3.3875000000000006 3.3875000000000006 3.3875000000000006 0.0 3.3875000000000006 3.3875000000000006 3.3875000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-76781.71391809703 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-Se 1.69375000 1.69375000 1.69375000
-2
-Lattice="0.0 3.6335000000000006 3.6335000000000006 3.6335000000000006 0.0 3.6335000000000006 3.6335000000000006 3.6335000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-137269.10785271216 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Sr 0.00000000 0.00000000 0.00000000
-Te 1.81675000 1.81675000 1.81675000
-2
-Lattice="0.0 2.2465 2.2465 2.2465 0.0 2.2465 2.2465 2.2465 0.0" Properties=species:S:1:pos:R:3 energy=-25540.911172888984 Z=8.0 period=2.0 IP=-16.433200836199997 EA=-3.00589990616 E_HOMO=-9.19699954987 E_LUMO=2.54099988937 r_s=0.460000008345 r_p=0.430000007153 r_d=2.22000002861 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-O 1.12325000 1.12325000 1.12325000
-2
-Lattice="0.0 2.6495000000000006 2.6495000000000006 2.6495000000000006 0.0 2.6495000000000006 2.6495000000000006 2.6495000000000006 0.0" Properties=species:S:1:pos:R:3 energy=-29946.16518641784 Z=16.0 period=3.0 IP=-11.795100212100001 EA=-2.8448998928099996 E_HOMO=-7.105999946589999 E_LUMO=0.64200001955 r_s=0.7400000095370001 r_p=0.850000023842 r_d=2.36999988556 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-S 1.32475000 1.32475000 1.32475000
-2
-Lattice="0.0 2.786 2.786 2.786 0.0 2.786 2.786 2.786 0.0" Properties=species:S:1:pos:R:3 energy=-57752.58301237795 Z=34.0 period=4.0 IP=-10.9460000992 EA=-2.7509999275200006 E_HOMO=-6.65399980545 E_LUMO=1.31599998474 r_s=0.800000011921 r_p=0.949999988079 r_d=2.18000006676 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-Se 1.39300000 1.39300000 1.39300000
-2
-Lattice="0.0 2.999 2.999 2.999 0.0 2.999 2.999 2.999 0.0" Properties=species:S:1:pos:R:3 energy=-118240.05267691075 Z=52.0 period=5.0 IP=-9.86670017242 EA=-2.66599988937 E_HOMO=-6.10900020599 E_LUMO=0.09899999946360001 r_s=0.9399999976160001 r_p=1.1399999856899998 r_d=1.8300000429199998 pbc="T T T"
-Zn 0.00000000 0.00000000 0.00000000
-Te 1.49950000 1.49950000 1.49950000
+version https://git-lfs.github.com/spec/v1
+oid sha256:30f127e077f063186eec4471976767df2662275e8895b83f8277cd2a40f4e58e
+size 34500
diff --git a/data/exploratory_analysis/perovskites/cubic_perosvkistes_data.asc b/data/exploratory_analysis/perovskites/cubic_perosvkistes_data.asc
index 48fdd5beb608dc02790e3cc67d419e6680a72997..b73f1f7ab5c3496a3edc63e2d890cc5b276b8ffc 100644
--- a/data/exploratory_analysis/perovskites/cubic_perosvkistes_data.asc
+++ b/data/exploratory_analysis/perovskites/cubic_perosvkistes_data.asc
@@ -1,505 +1,3 @@
-material lattice_constant bul_modulus band_gap rS_A rP_A rS_B rP_B Z_A Z_B HOMO_A LUMO_A EA_A IP_A HOMO_B LUMO_B EA_B IP_B c_A
-LiAlO3 3.66403698 0.880583662151 0.01236181 1.68680 2.09990 1.10410 1.43130 3 13 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 1.00
-LiTiO3 3.81917965 1.02696403515 0.04290866 1.68680 2.09990 1.54120 2.08940 3 22 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 1.00
-LiVO3 3.68182602 1.26259256646 0.91763776 1.68680 2.09990 1.45970 2.04700 3 23 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 1.00
-LiCrO3 3.62100045 1.30576118423 0.00807048 1.68680 2.09990 1.42470 2.01210 3 24 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 1.00
-LiMnO3 3.58787741 1.29401837227 0.00619254 1.68680 2.09990 0.41350 2.18240 3 25 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 1.00
-LiFeO3 3.59300666 1.20627961203 0.04786172 1.68680 2.09990 1.39120 2.20810 3 26 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 1.00
-LiCoO3 3.61257232 0.967446069198 0.00199246 1.68680 2.09990 1.38110 1.65750 3 27 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 1.00
-LiNiO3 3.65815212 0.922698814563 0.02929991 1.68680 2.09990 1.37820 1.61770 3 28 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 1.00
-LiCuO3 3.69005430 0.854121029593 0.01227299 1.68680 2.09990 1.23610 2.20480 3 29 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 1.00
-LiZnO3 3.78283046 0.687968957161 0.02221903 1.68680 2.09990 1.11690 1.78990 3 30 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 1.00
-LiGaO3 3.81238997 0.791634050822 0.02109347 1.68680 2.09990 1.00870 1.37830 3 31 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 1.00
-LiGeO3 3.69079412 1.07900496724 0.02193578 1.68680 2.09990 0.92390 1.18940 3 32 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 1.00
-LiZrO3 4.11055459 0.892645484993 0.02275613 1.68680 2.09990 1.67180 2.26450 3 40 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 1.00
-LiNbO3 3.92523357 1.22780889389 3.04169927 1.68680 2.09990 1.58200 2.11090 3 41 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 1.00
-LiMoO3 3.84268720 1.32452150395 0.02196452 1.68680 2.09990 1.55920 2.24600 3 42 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 1.00
-LiTcO3 3.79132549 1.34745430331 0.00677820 1.68680 2.09990 1.58880 2.13150 3 43 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 1.00
-LiRuO3 3.78556423 0.968656057601 0.01053650 1.68680 2.09990 1.55180 2.19700 3 44 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 1.00
-LiRhO3 3.80777702 1.10905112874 0.00136903 1.68680 2.09990 1.51700 2.24450 3 45 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 1.00
-LiPdO3 3.88078802 0.791019619595 0.01224064 1.68680 2.09990 1.48560 2.29200 3 46 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 1.00
-LiAgO3 3.96964595 0.673506193023 0.00925570 1.68680 2.09990 1.35140 1.94410 3 47 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 1.00
-LiCdO3 4.08506516 0.513087257444 0.05028094 1.68680 2.09990 1.24890 1.89950 3 48 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 1.00
-LiSnO3 4.02669195 0.858961985027 0.01010084 1.68680 2.09990 1.07110 1.37380 3 50 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 1.00
-LiSbO3 3.90728111 1.02701524316 1.04550021 1.68680 2.09990 1.00720 1.25160 3 51 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 1.00
-LiTaO3 3.92649555 1.29698529686 3.81575610 1.68680 2.09990 1.47300 2.08400 3 73 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 1.00
-LiWO3 3.85839397 1.41733772956 0.02894519 1.68680 2.09990 1.41610 2.11260 3 74 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 1.00
-LiPtO3 3.87923347 0.913943504857 0.00512285 1.68680 2.09990 1.33610 1.80090 3 78 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 1.00
-LiPbO3 4.21236483 0.546268093419 0.03106036 1.68680 2.09990 1.04520 1.42350 3 82 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 1.00
-LiBiO3 4.13789387 0.720729372006 0.04330315 1.68680 2.09990 0.99410 1.31290 3 83 -2.874021756226 -2.874021854887 -0.841607613646 5.167974833842 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 1.00
-NaAlO3 3.70841622 0.857687422448 0.04731714 1.79480 2.70420 1.10410 1.43130 11 13 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 1.00
-NaTiO3 3.84537756 1.02082601457 0.04697758 1.79480 2.70420 1.54120 2.08940 11 22 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 1.00
-NaVO3 3.71039972 1.23566382429 0.91004575 1.79480 2.70420 1.45970 2.04700 11 23 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 1.00
-NaCrO3 3.65182790 1.27402438885 0.01558200 1.79480 2.70420 1.42470 2.01210 11 24 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 1.00
-NaMnO3 3.62160659 1.2572944265 0.00162016 1.79480 2.70420 0.41350 2.18240 11 25 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 1.00
-NaFeO3 3.62919146 1.16650614446 0.00620132 1.79480 2.70420 1.39120 2.20810 11 26 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 1.00
-NaCoO3 3.65684695 0.967673850963 0.00146745 1.79480 2.70420 1.38110 1.65750 11 27 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 1.00
-NaNiO3 3.69932422 0.937927459525 0.02597247 1.79480 2.70420 1.37820 1.61770 11 28 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 1.00
-NaCuO3 3.73285814 0.819626733001 0.01313707 1.79480 2.70420 1.23610 2.20480 11 29 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 1.00
-NaZnO3 3.82430258 0.662618207766 0.02703332 1.79480 2.70420 1.11690 1.78990 11 30 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 1.00
-NaGaO3 3.84750275 0.777494351438 0.01633940 1.79480 2.70420 1.00870 1.37830 11 31 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 1.00
-NaGeO3 3.72628737 1.03923146528 0.02027444 1.79480 2.70420 0.92390 1.18940 11 32 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 1.00
-NaZrO3 4.12758668 0.884234436378 0.02554245 1.79480 2.70420 1.67180 2.26450 11 40 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 1.00
-NaNbO3 3.94328709 1.21498430892 2.98538475 1.79480 2.70420 1.58200 2.11090 11 41 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 1.00
-NaMoO3 3.86167011 1.30739363103 0.02261004 1.79480 2.70420 1.55920 2.24600 11 42 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 1.00
-NaTcO3 3.81223916 1.32554219735 0.00305013 1.79480 2.70420 1.58880 2.13150 11 43 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 1.00
-NaRuO3 3.81413432 0.991626889445 0.00790723 1.79480 2.70420 1.55180 2.19700 11 44 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 1.00
-NaRhO3 3.83196730 1.08026602845 0.00255434 1.79480 2.70420 1.51700 2.24450 11 45 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 1.00
-NaPdO3 3.90842951 0.839157838368 0.01268308 1.79480 2.70420 1.48560 2.29200 11 46 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 1.00
-NaAgO3 3.99834376 0.685706525127 0.01545846 1.79480 2.70420 1.35140 1.94410 11 47 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 1.00
-NaCdO3 4.11465437 0.498801134221 0.02189622 1.79480 2.70420 1.24890 1.89950 11 48 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 1.00
-NaSnO3 4.04796418 0.841389349822 0.00813737 1.79480 2.70420 1.07110 1.37380 11 50 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 1.00
-NaSbO3 3.93079904 0.99423012161 0.74108885 1.79480 2.70420 1.00720 1.25160 11 51 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 1.00
-NaTaO3 3.94366551 1.28324900799 3.75326982 1.79480 2.70420 1.47300 2.08400 11 73 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 1.00
-NaWO3 3.87560235 1.39977499939 0.01514018 1.79480 2.70420 1.41610 2.11260 11 74 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 1.00
-NaPtO3 3.91249523 0.636010634346 0.00280349 1.79480 2.70420 1.33610 1.80090 11 78 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 1.00
-NaPbO3 4.23377193 0.547980366859 0.02872667 1.79480 2.70420 1.04520 1.42350 11 82 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 1.00
-NaBiO3 4.15832055 0.719195545241 0.04132738 1.79480 2.70420 0.99410 1.31290 11 83 -2.745608481757 -0.680885884050 -0.833944502713 4.972461864550 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 1.00
-KAlO3 3.80494363 0.814829128583 0.00334377 2.28600 3.16750 1.10410 1.43130 19 13 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 1.00
-KTiO3 3.90857500 0.991615254838 0.00854400 2.28600 3.16750 1.54120 2.08940 19 22 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 1.00
-KVO3 3.77880832 1.18811696789 0.90863392 2.28600 3.16750 1.45970 2.04700 19 23 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 1.00
-KCrO3 3.72448876 1.21511753284 0.01074824 2.28600 3.16750 1.42470 2.01210 19 24 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 1.00
-KMnO3 3.69946481 1.18938846712 0.01931011 2.28600 3.16750 0.41350 2.18240 19 25 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 1.00
-KFeO3 3.70939138 1.0848773855 0.01077304 2.28600 3.16750 1.39120 2.20810 19 26 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 1.00
-KCoO3 3.74373500 0.967368698736 0.00107395 2.28600 3.16750 1.38110 1.65750 19 27 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 1.00
-KNiO3 3.78833286 0.844603747804 0.02175382 2.28600 3.16750 1.37820 1.61770 19 28 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 1.00
-KCuO3 3.83262143 0.766291069602 0.00570674 2.28600 3.16750 1.23610 2.20480 19 29 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 1.00
-KZnO3 3.91706963 0.624375575435 0.01387534 2.28600 3.16750 1.11690 1.78990 19 30 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 1.00
-KGaO3 3.92629868 0.714399392476 0.01088247 2.28600 3.16750 1.00870 1.37830 19 31 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 1.00
-KGeO3 3.81149531 0.958538373875 0.01366758 2.28600 3.16750 0.92390 1.18940 19 32 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 1.00
-KZrO3 4.16584379 0.876360883648 0.03736073 2.28600 3.16750 1.67180 2.26450 19 40 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 1.00
-KNbO3 3.98553617 1.19227807221 2.85796531 2.28600 3.16750 1.58200 2.11090 19 41 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 1.00
-KMoO3 3.90601061 1.27852607496 0.01198889 2.28600 3.16750 1.55920 2.24600 19 42 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 1.00
-KTcO3 3.86080116 1.28681605853 0.00755645 2.28600 3.16750 1.58880 2.13150 19 43 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 1.00
-KRuO3 3.86690463 1.2136351084 0.01304196 2.28600 3.16750 1.55180 2.19700 19 44 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 1.00
-KRhO3 3.88424665 1.04012874959 0.00810456 2.28600 3.16750 1.51700 2.24450 19 45 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 1.00
-KPdO3 3.96747389 0.621980618356 0.00595793 2.28600 3.16750 1.48560 2.29200 19 46 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 1.00
-KAgO3 4.06120467 0.637545992389 0.01329355 2.28600 3.16750 1.35140 1.94410 19 47 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 1.00
-KCdO3 4.17897747 0.493021145759 0.00724715 2.28600 3.16750 1.24890 1.89950 19 48 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 1.00
-KSnO3 4.09694391 0.810106857261 0.05209577 2.28600 3.16750 1.07110 1.37380 19 50 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 1.00
-KSbO3 3.98663774 0.922734868912 0.07739483 2.28600 3.16750 1.00720 1.25160 19 51 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 1.00
-KTaO3 3.98411233 1.26059303516 3.59243745 2.28600 3.16750 1.47300 2.08400 19 73 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 1.00
-KWO3 3.91601511 1.37086082256 0.03345972 2.28600 3.16750 1.41610 2.11260 19 74 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 1.00
-KPtO3 3.96842560 0.939682926046 0.01432658 2.28600 3.16750 1.33610 1.80090 19 78 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 1.00
-KPbO3 4.27870417 0.546122754659 0.01239672 2.28600 3.16750 1.04520 1.42350 19 82 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 1.00
-KBiO3 4.21069274 0.403092760014 0.02676301 2.28600 3.16750 0.99410 1.31290 19 83 -2.316079740255 -0.739096593542 -0.689630302974 4.167733649580 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 1.00
-RbAlO3 3.87160663 0.773130179948 0.01319530 2.39300 3.29810 1.10410 1.43130 37 13 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 1.00
-RbTiO3 3.96503680 0.96020290245 0.04776918 2.39300 3.29810 1.54120 2.08940 37 22 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 1.00
-RbVO3 3.84000001 1.14570633817 0.92613492 2.39300 3.29810 1.45970 2.04700 37 23 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 1.00
-RbCrO3 3.78822829 1.16328550412 0.00883941 2.39300 3.29810 1.42470 2.01210 37 24 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 1.00
-RbMnO3 3.76733883 1.06285524396 0.02357941 2.39300 3.29810 0.41350 2.18240 37 25 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 1.00
-RbFeO3 3.77452908 0.981570779978 0.01079883 2.39300 3.29810 1.39120 2.20810 37 26 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 1.00
-RbCoO3 3.80314284 0.911894508579 0.00201291 2.39300 3.29810 1.38110 1.65750 37 27 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 1.00
-RbNiO3 3.84499640 0.794327931385 0.01073030 2.39300 3.29810 1.37820 1.61770 37 28 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 1.00
-RbCuO3 3.91531815 0.672422664221 0.01449025 2.39300 3.29810 1.23610 2.20480 37 29 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 1.00
-RbZnO3 3.99208842 0.594466901348 0.00288350 2.39300 3.29810 1.11690 1.78990 37 30 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 1.00
-RbGaO3 3.98371566 0.686166007705 0.04421941 2.39300 3.29810 1.00870 1.37830 37 31 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 1.00
-RbGeO3 3.89066639 0.818856426901 0.02009325 2.39300 3.29810 0.92390 1.18940 37 32 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 1.00
-RbZrO3 4.20072689 0.8656674341 0.04109973 2.39300 3.29810 1.67180 2.26450 37 40 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 1.00
-RbNbO3 4.02577438 1.17269195774 2.77054940 2.39300 3.29810 1.58200 2.11090 37 41 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 1.00
-RbMoO3 3.94925242 1.24978551463 0.02497431 2.39300 3.29810 1.55920 2.24600 37 42 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 1.00
-RbTcO3 3.90694334 1.2512921248 0.02255607 2.39300 3.29810 1.58880 2.13150 37 43 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 1.00
-RbRuO3 3.91325889 1.15453211593 0.00305940 2.39300 3.29810 1.55180 2.19700 37 44 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 1.00
-RbRhO3 3.93410988 0.833864125301 0.00512751 2.39300 3.29810 1.51700 2.24450 37 45 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 1.00
-RbPdO3 4.01218596 0.829874717936 0.01826200 2.39300 3.29810 1.48560 2.29200 37 46 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 1.00
-RbAgO3 4.11156460 0.566327068067 0.01096117 2.39300 3.29810 1.35140 1.94410 37 47 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 1.00
-RbCdO3 4.23115262 0.484897266472 0.01497481 2.39300 3.29810 1.24890 1.89950 37 48 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 1.00
-RbSnO3 4.14122375 0.778219233094 0.06398825 2.39300 3.29810 1.07110 1.37380 37 50 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 1.00
-RbSbO3 4.04033786 0.862949419715 0.31099205 2.39300 3.29810 1.00720 1.25160 37 51 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 1.00
-RbTaO3 4.02269007 1.24255492014 3.48496897 2.39300 3.29810 1.47300 2.08400 37 73 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 1.00
-RbWO3 3.95608647 1.34437352199 0.04674235 2.39300 3.29810 1.41610 2.11260 37 74 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 1.00
-RbPtO3 4.01282056 0.732690731448 0.01203203 2.39300 3.29810 1.33610 1.80090 37 78 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 1.00
-RbPbO3 4.31770814 0.537173534362 0.00631890 2.39300 3.29810 1.04520 1.42350 37 82 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 1.00
-RbBiO3 4.26709938 0.555031764028 0.02852561 2.39300 3.29810 0.99410 1.31290 37 83 -2.224275864208 -2.224275940564 -0.611258460659 4.006416322987 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 1.00
-CsAlO3 3.92216111 0.701451238805 0.00704158 2.62700 3.23440 1.10410 1.43130 55 13 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 1.00
-CsTiO3 4.03106275 0.863897654642 0.01343557 2.62700 3.23440 1.54120 2.08940 55 22 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 1.00
-CsVO3 3.93960975 1.06292932437 0.34079706 2.62700 3.23440 1.45970 2.04700 55 23 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 1.00
-CsCrO3 3.88896321 1.08162825807 0.00949643 2.62700 3.23440 1.42470 2.01210 55 24 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 1.00
-CsMnO3 3.87098893 1.05460276971 0.01570308 2.62700 3.23440 0.41350 2.18240 55 25 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 1.00
-CsFeO3 3.86757709 0.967311499995 0.01258827 2.62700 3.23440 1.39120 2.20810 55 26 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 1.00
-CsCoO3 3.88327914 0.829271473019 0.00418312 2.62700 3.23440 1.38110 1.65750 55 27 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 1.00
-CsNiO3 3.89855687 0.833467481106 0.01350793 2.62700 3.23440 1.37820 1.61770 55 28 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 1.00
-CsCuO3 3.95421676 0.685267621889 0.01686109 2.62700 3.23440 1.23610 2.20480 55 29 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 1.00
-CsZnO3 4.04344871 0.49701056457 0.00865677 2.62700 3.23440 1.11690 1.78990 55 30 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 1.00
-CsGaO3 4.02979945 0.620347658125 0.02853766 2.62700 3.23440 1.00870 1.37830 55 31 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 1.00
-CsGeO3 3.96995856 0.764008117302 0.01617283 2.62700 3.23440 0.92390 1.18940 55 32 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 1.00
-CsZrO3 4.25660732 0.779915006766 0.01471546 2.62700 3.23440 1.67180 2.26450 55 40 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 1.00
-CsNbO3 4.09916988 1.13020255981 2.48472277 2.62700 3.23440 1.58200 2.11090 55 41 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 1.00
-CsMoO3 4.02725616 1.19136185317 0.04029638 2.62700 3.23440 1.55920 2.24600 55 42 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 1.00
-CsTcO3 3.98869394 1.18308675435 0.04022077 2.62700 3.23440 1.58880 2.13150 55 43 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 1.00
-CsRuO3 3.99302665 1.09600461509 0.00812628 2.62700 3.23440 1.55180 2.19700 55 44 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 1.00
-CsRhO3 4.01382204 0.847089446429 0.02227350 2.62700 3.23440 1.51700 2.24450 55 45 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 1.00
-CsPdO3 4.07071255 0.780637260462 0.00555877 2.62700 3.23440 1.48560 2.29200 55 46 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 1.00
-CsAgO3 4.14513606 0.60170951336 0.00401139 2.62700 3.23440 1.35140 1.94410 55 47 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 1.00
-CsCdO3 4.29703288 0.373885013058 0.00602201 2.62700 3.23440 1.24890 1.89950 55 48 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 1.00
-CsSnO3 4.20613716 0.678364081128 0.00375869 2.62700 3.23440 1.07110 1.37380 55 50 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 1.00
-CsSbO3 4.14067257 0.796321786909 0.10602003 2.62700 3.23440 1.00720 1.25160 55 51 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 1.00
-CsTaO3 4.09375885 1.19929789144 3.12435596 2.62700 3.23440 1.47300 2.08400 55 73 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 1.00
-CsWO3 4.02973543 1.28670793362 0.06276015 2.62700 3.23440 1.41610 2.11260 55 74 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 1.00
-CsPtO3 4.08530933 0.932815652833 0.00772561 2.62700 3.23440 1.33610 1.80090 55 78 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 1.00
-CsPbO3 4.38391386 0.496946559973 0.00492166 2.62700 3.23440 1.04520 1.42350 55 82 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 1.00
-CsBiO3 4.34297119 0.426501936869 0.03233670 2.62700 3.23440 0.99410 1.31290 55 83 -2.072691900737 -0.442114316137 -0.581508210930 3.728552454429 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 1.00
-BeAlO3 3.58889388 1.13679048675 0.00680613 1.08310 1.30040 1.10410 1.43130 4 13 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 2.00
-BeTiO3 3.76846559 1.2360005847 0.82759942 1.08310 1.30040 1.54120 2.08940 4 22 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 2.00
-BeVO3 3.67719784 1.36293582395 0.02555695 1.08310 1.30040 1.45970 2.04700 4 23 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 2.00
-BeCrO3 3.61659998 1.39278932148 0.02028437 1.08310 1.30040 1.42470 2.01210 4 24 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 2.00
-BeMnO3 3.58485895 1.42765678082 0.01763706 1.08310 1.30040 0.41350 2.18240 4 25 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 2.00
-BeFeO3 3.57560624 1.40959937638 0.02521659 1.08310 1.30040 1.39120 2.20810 4 26 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 2.00
-BeCoO3 3.56503528 1.34919958617 0.01447409 1.08310 1.30040 1.38110 1.65750 4 27 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 2.00
-BeNiO3 3.59227368 1.25537185124 0.00520038 1.08310 1.30040 1.37820 1.61770 4 28 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 2.00
-BeCuO3 3.62030708 1.08303284558 0.01412725 1.08310 1.30040 1.23610 2.20480 4 29 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 2.00
-BeZnO3 3.70720921 0.870915382336 0.01631667 1.08310 1.30040 1.11690 1.78990 4 30 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 2.00
-BeGaO3 3.73632663 1.02078423495 0.00995175 1.08310 1.30040 1.00870 1.37830 4 31 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 2.00
-BeGeO3 3.64114326 1.30915799165 1.15755088 1.08310 1.30040 0.92390 1.18940 4 32 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 2.00
-BeZrO3 4.05238843 1.04429098233 0.04531162 1.08310 1.30040 1.67180 2.26450 4 40 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 2.00
-BeNbO3 3.92287125 1.27498612022 0.01106764 1.08310 1.30040 1.58200 2.11090 4 41 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 2.00
-BeMoO3 3.84624666 1.37109549823 0.04280715 1.08310 1.30040 1.55920 2.24600 4 42 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 2.00
-BeTcO3 3.79889615 1.39103201497 0.00572632 1.08310 1.30040 1.58880 2.13150 4 43 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 2.00
-BeRuO3 3.78676934 1.34022214 0.02514381 1.08310 1.30040 1.55180 2.19700 4 44 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 2.00
-BeRhO3 3.79864379 1.24737458915 0.01695335 1.08310 1.30040 1.51700 2.24450 4 45 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 2.00
-BePdO3 3.81677344 1.16766914024 0.00254228 1.08310 1.30040 1.48560 2.29200 4 46 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 2.00
-BeAgO3 3.88292424 0.95595760109 0.01127243 1.08310 1.30040 1.35140 1.94410 4 47 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 2.00
-BeCdO3 3.98459753 0.602009511445 0.00706672 1.08310 1.30040 1.24890 1.89950 4 48 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 2.00
-BeSnO3 3.96216572 1.05465710616 0.47266116 1.08310 1.30040 1.07110 1.37380 4 50 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 2.00
-BeSbO3 3.96250789 0.715637833141 0.00504861 1.08310 1.30040 1.00720 1.25160 4 51 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 2.00
-BeTaO3 3.92612680 1.33437024961 0.03774532 1.08310 1.30040 1.47300 2.08400 4 73 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 2.00
-BeWO3 3.86186590 1.4465289612 0.00660409 1.08310 1.30040 1.41610 2.11260 4 74 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 2.00
-BePtO3 3.85061566 1.27763940893 0.10707608 1.08310 1.30040 1.33610 1.80090 4 78 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 2.00
-BePbO3 4.14038901 0.812967998869 0.23492217 1.08310 1.30040 1.04520 1.42350 4 82 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 2.00
-BeBiO3 4.15000805 0.843111151606 0.04390791 1.08310 1.30040 0.99410 1.31290 4 83 -6.094680777524 -1.572409376260 0.879087418318 9.802963475341 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 2.00
-MgAlO3 3.64295074 1.08938353656 0.02445589 1.35290 2.02350 1.10410 1.43130 12 13 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 2.00
-MgTiO3 3.79996533 1.21363797744 3.10948350 1.35290 2.02350 1.54120 2.08940 12 22 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 2.00
-MgVO3 3.71378369 1.30694887233 0.02647261 1.35290 2.02350 1.45970 2.04700 12 23 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 2.00
-MgCrO3 3.65608889 1.37407340745 0.00553076 1.35290 2.02350 1.42470 2.01210 12 24 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 2.00
-MgMnO3 3.62983145 1.3892035291 0.02522198 1.35290 2.02350 0.41350 2.18240 12 25 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 2.00
-MgFeO3 3.62358969 1.32394330401 0.01029334 1.35290 2.02350 1.39120 2.20810 12 26 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 2.00
-MgCoO3 3.61839994 1.28917592642 0.00561680 1.35290 2.02350 1.38110 1.65750 12 27 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 2.00
-MgNiO3 3.64624292 1.10238286139 0.00576152 1.35290 2.02350 1.37820 1.61770 12 28 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 2.00
-MgCuO3 3.67591014 0.974036040712 0.01311472 1.35290 2.02350 1.23610 2.20480 12 29 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 2.00
-MgZnO3 3.75898432 0.834063357061 0.01977936 1.35290 2.02350 1.11690 1.78990 12 30 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 2.00
-MgGaO3 3.78071051 0.98827256106 0.00588953 1.35290 2.02350 1.00870 1.37830 12 31 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 2.00
-MgGeO3 3.68559360 1.2538341293 2.98831292 1.35290 2.02350 0.92390 1.18940 12 32 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 2.00
-MgZrO3 4.07201563 1.04933279375 2.00824811 1.35290 2.02350 1.67180 2.26450 12 40 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 2.00
-MgNbO3 3.96109833 1.22885813231 0.01228093 1.35290 2.02350 1.58200 2.11090 12 41 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 2.00
-MgMoO3 3.88339065 1.32248166941 0.01980461 1.35290 2.02350 1.55920 2.24600 12 42 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 2.00
-MgTcO3 3.84568161 1.33441328901 0.02561126 1.35290 2.02350 1.58880 2.13150 12 43 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 2.00
-MgRuO3 3.82823540 1.29918550249 0.01827094 1.35290 2.02350 1.55180 2.19700 12 44 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 2.00
-MgRhO3 3.83735704 1.20256998256 0.00482515 1.35290 2.02350 1.51700 2.24450 12 45 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 2.00
-MgPdO3 3.86146284 0.973748506744 0.01214143 1.35290 2.02350 1.48560 2.29200 12 46 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 2.00
-MgAgO3 3.92354224 0.917471243036 0.02461201 1.35290 2.02350 1.35140 1.94410 12 47 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 2.00
-MgCdO3 4.02483636 0.590259728872 0.02479857 1.35290 2.02350 1.24890 1.89950 12 48 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 2.00
-MgSnO3 3.98968039 1.03543421432 2.35170258 1.35290 2.02350 1.07110 1.37380 12 50 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 2.00
-MgSbO3 4.05767217 0.627380442864 0.03467027 1.35290 2.02350 1.00720 1.25160 12 51 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 2.00
-MgTaO3 3.96226722 1.28376047789 0.01006796 1.35290 2.02350 1.47300 2.08400 12 73 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 2.00
-MgWO3 3.90150318 1.38886584076 0.05501752 1.35290 2.02350 1.41610 2.11260 12 74 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 2.00
-MgPtO3 3.89026732 1.18951853136 0.41440434 1.35290 2.02350 1.33610 1.80090 12 78 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 2.00
-MgPbO3 4.16604541 0.808891676093 0.52312514 1.35290 2.02350 1.04520 1.42350 12 82 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 2.00
-MgBiO3 4.24706318 0.805681932253 0.03112124 1.35290 2.02350 0.99410 1.31290 12 83 -5.050368042499 -1.102774510364 0.571449440006 8.136434964903 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 2.00
-CaAlO3 3.71035721 1.05557070011 0.02684228 1.80780 0.72390 1.10410 1.43130 20 13 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 2.00
-CaTiO3 3.84013740 1.19118034936 3.41531790 1.80780 0.72390 1.54120 2.08940 20 22 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 2.00
-CaVO3 3.75513767 1.28637076406 0.03457492 1.80780 0.72390 1.45970 2.04700 20 23 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 2.00
-CaCrO3 3.70222066 1.32816244386 0.00543039 1.80780 0.72390 1.42470 2.01210 20 24 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 2.00
-CaMnO3 3.68200925 1.20872990174 0.01015150 1.80780 0.72390 0.41350 2.18240 20 25 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 2.00
-CaFeO3 3.67561945 1.26596880207 0.00893970 1.80780 0.72390 1.39120 2.20810 20 26 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 2.00
-CaCoO3 3.67953509 1.09355076902 0.00522343 1.80780 0.72390 1.38110 1.65750 20 27 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 2.00
-CaNiO3 3.70955464 0.997111228889 0.01214825 1.80780 0.72390 1.37820 1.61770 20 28 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 2.00
-CaCuO3 3.73938012 0.931167149943 0.00561243 1.80780 0.72390 1.23610 2.20480 20 29 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 2.00
-CaZnO3 3.81726728 0.800914135136 0.02250776 1.80780 0.72390 1.11690 1.78990 20 30 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 2.00
-CaGaO3 3.83264006 0.955011089854 0.00966763 1.80780 0.72390 1.00870 1.37830 20 31 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 2.00
-CaGeO3 3.73823192 1.19300087474 2.55738219 1.80780 0.72390 0.92390 1.18940 20 32 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 2.00
-CaZrO3 4.09734805 1.04158467561 4.92599726 1.80780 0.72390 1.67180 2.26450 20 40 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 2.00
-CaNbO3 3.98351378 1.1976535006 0.02312004 1.80780 0.72390 1.58200 2.11090 20 41 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 2.00
-CaMoO3 3.90825782 1.28884030035 0.04107698 1.80780 0.72390 1.55920 2.24600 20 42 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 2.00
-CaTcO3 3.87556651 1.29984943576 0.00669335 1.80780 0.72390 1.58880 2.13150 20 43 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 2.00
-CaRuO3 3.85984055 1.26580427322 0.02410854 1.80780 0.72390 1.55180 2.19700 20 44 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 2.00
-CaRhO3 3.86980618 1.17171418959 0.00633976 1.80780 0.72390 1.51700 2.24450 20 45 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 2.00
-CaPdO3 3.90870275 0.825718493589 0.01748639 1.80780 0.72390 1.48560 2.29200 20 46 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 2.00
-CaAgO3 3.96570073 0.879320029036 0.03778533 1.80780 0.72390 1.35140 1.94410 20 47 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 2.00
-CaCdO3 4.06892707 0.606146579159 0.00770261 1.80780 0.72390 1.24890 1.89950 20 48 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 2.00
-CaSnO3 4.02252941 1.00785587702 3.35683699 1.80780 0.72390 1.07110 1.37380 20 50 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 2.00
-CaSbO3 4.14267465 0.88598684081 0.00000053 1.80780 0.72390 1.00720 1.25160 20 51 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 2.00
-CaTaO3 3.98315308 1.24901863948 0.04627064 1.80780 0.72390 1.47300 2.08400 20 73 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 2.00
-CaWO3 3.92225629 1.3468153377 0.02930780 1.80780 0.72390 1.41610 2.11260 20 74 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 2.00
-CaPtO3 3.93410687 1.13769267213 0.02530070 1.80780 0.72390 1.33610 1.80090 20 78 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 2.00
-CaPbO3 4.19516759 0.782495314395 0.39946555 1.80780 0.72390 1.04520 1.42350 20 82 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 2.00
-CaBiO3 4.28654243 0.773625514935 0.01243291 1.80780 0.72390 0.99410 1.31290 20 83 -3.983909558427 -1.251360029066 0.201845126238 6.415959158940 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 2.00
-SrAlO3 3.78754000 1.02076456978 0.01900538 1.97020 1.21180 1.10410 1.43130 38 13 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 2.00
-SrTiO3 3.88964653 1.16729240743 3.35148367 1.97020 1.21180 1.54120 2.08940 38 22 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 2.00
-SrVO3 3.80988169 1.25443884012 0.04169826 1.97020 1.21180 1.45970 2.04700 38 23 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 2.00
-SrCrO3 3.76151796 1.28018580857 0.00929185 1.97020 1.21180 1.42470 2.01210 38 24 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 2.00
-SrMnO3 3.74641965 1.21485612621 0.01133133 1.97020 1.21180 0.41350 2.18240 38 25 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 2.00
-SrFeO3 3.73958463 1.21375090278 0.01679645 1.97020 1.21180 1.39120 2.20810 38 26 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 2.00
-SrCoO3 3.75109655 1.10578833062 0.00469226 1.97020 1.21180 1.38110 1.65750 38 27 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 2.00
-SrNiO3 3.78052989 1.01685851987 0.00356529 1.97020 1.21180 1.37820 1.61770 38 28 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 2.00
-SrCuO3 3.81422106 0.945528045418 0.00921889 1.97020 1.21180 1.23610 2.20480 38 29 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 2.00
-SrZnO3 3.88742499 0.768073690895 0.01481628 1.97020 1.21180 1.11690 1.78990 38 30 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 2.00
-SrGaO3 3.89424558 0.927230467735 0.00562823 1.97020 1.21180 1.00870 1.37830 38 31 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 2.00
-SrGeO3 3.80240572 1.11842396063 1.84516261 1.97020 1.21180 0.92390 1.18940 38 32 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 2.00
-SrZrO3 4.12895121 1.03047189368 4.91186653 1.97020 1.21180 1.67180 2.26450 38 40 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 2.00
-SrNbO3 4.01902704 1.18025998596 0.02144698 1.97020 1.21180 1.58200 2.11090 38 41 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 2.00
-SrMoO3 3.94666358 1.26664721074 0.02151335 1.97020 1.21180 1.55920 2.24600 38 42 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 2.00
-SrTcO3 3.91535668 1.27836619365 0.00779927 1.97020 1.21180 1.58880 2.13150 38 43 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 2.00
-SrRuO3 3.90156854 1.19720885195 0.00310272 1.97020 1.21180 1.55180 2.19700 38 44 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 2.00
-SrRhO3 3.91356352 1.13637977389 0.00746257 1.97020 1.21180 1.51700 2.24450 38 45 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 2.00
-SrPdO3 3.96091286 0.917563297484 0.00612631 1.97020 1.21180 1.48560 2.29200 38 46 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 2.00
-SrAgO3 4.01488978 0.845633484768 0.01789471 1.97020 1.21180 1.35140 1.94410 38 47 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 2.00
-SrCdO3 4.11573479 0.646659291223 0.00397527 1.97020 1.21180 1.24890 1.89950 38 48 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 2.00
-SrSnO3 4.06126009 0.98097503021 3.01380104 1.97020 1.21180 1.07110 1.37380 38 50 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 2.00
-SrSbO3 4.17525223 0.868440030096 0.00000022 1.97020 1.21180 1.00720 1.25160 38 51 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 2.00
-SrTaO3 4.01782014 1.23018178913 0.03198624 1.97020 1.21180 1.47300 2.08400 38 73 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 2.00
-SrWO3 3.95858994 1.3257754682 0.02851084 1.97020 1.21180 1.41610 2.11260 38 74 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 2.00
-SrPtO3 3.98455283 0.779797776136 0.05075195 1.97020 1.21180 1.33610 1.80090 38 78 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 2.00
-SrPbO3 4.22847863 0.755686200546 0.20846483 1.97020 1.21180 1.04520 1.42350 38 82 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 2.00
-SrBiO3 4.31348809 0.75923347473 0.02822545 1.97020 1.21180 0.99410 1.31290 38 83 -3.721287039738 -1.187107619627 0.189082319346 5.975955205774 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 2.00
-BaAlO3 3.89309595 0.955497529453 0.01166971 2.21370 2.69030 1.10410 1.43130 56 13 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 2.00
-BaTiO3 3.96790469 1.12786890118 3.25443888 2.21370 2.69030 1.54120 2.08940 56 22 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 2.00
-BaVO3 3.89471077 1.19969015568 0.04994941 2.21370 2.69030 1.45970 2.04700 56 23 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 2.00
-BaCrO3 3.85186822 1.22132544736 0.03181566 2.21370 2.69030 1.42470 2.01210 56 24 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 2.00
-BaMnO3 3.83929610 1.20155868958 0.00679973 2.21370 2.69030 0.41350 2.18240 56 25 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 2.00
-BaFeO3 3.83140445 1.12993874346 0.00800415 2.21370 2.69030 1.39120 2.20810 56 26 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 2.00
-BaCoO3 3.84709673 1.06663870936 0.01440518 2.21370 2.69030 1.38110 1.65750 56 27 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 2.00
-BaNiO3 3.86902083 0.976635889925 0.01141928 2.21370 2.69030 1.37820 1.61770 56 28 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 2.00
-BaCuO3 3.92168800 0.862978084007 0.02023256 2.21370 2.69030 1.23610 2.20480 56 29 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 2.00
-BaZnO3 3.98376182 0.716361572056 0.02844809 2.21370 2.69030 1.11690 1.78990 56 30 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 2.00
-BaGaO3 3.98293514 0.861783115641 0.00920781 2.21370 2.69030 1.00870 1.37830 56 31 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 2.00
-BaGeO3 3.90953395 1.01968955408 0.76785921 2.21370 2.69030 0.92390 1.18940 56 32 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 2.00
-BaZrO3 4.17875748 1.02255266286 4.75676914 2.21370 2.69030 1.67180 2.26450 56 40 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 2.00
-BaNbO3 4.07314812 1.16570962352 0.01683816 2.21370 2.69030 1.58200 2.11090 56 41 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 2.00
-BaMoO3 4.00533037 1.23785523017 0.01480026 2.21370 2.69030 1.55920 2.24600 56 42 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 2.00
-BaTcO3 3.97673484 1.23936043608 0.00420943 2.21370 2.69030 1.58880 2.13150 56 43 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 2.00
-BaRuO3 3.97184193 1.0529006201 0.02299829 2.21370 2.69030 1.55180 2.19700 56 44 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 2.00
-BaRhO3 3.97951979 1.10817436032 0.04814860 2.21370 2.69030 1.51700 2.24450 56 45 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 2.00
-BaPdO3 4.03002324 0.762098866519 0.01569259 2.21370 2.69030 1.48560 2.29200 56 46 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 2.00
-BaAgO3 4.08983200 0.723307857564 0.01076017 2.21370 2.69030 1.35140 1.94410 56 47 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 2.00
-BaCdO3 4.18145470 0.635033838212 0.04352432 2.21370 2.69030 1.24890 1.89950 56 48 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 2.00
-BaSnO3 4.12347772 0.942861503419 2.45825796 2.21370 2.69030 1.07110 1.37380 56 50 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 2.00
-BaSbO3 4.22686117 0.84870042155 0.07755007 2.21370 2.69030 1.00720 1.25160 56 51 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 2.00
-BaTaO3 4.07017942 1.21640082686 0.05925729 2.21370 2.69030 1.47300 2.08400 56 73 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 2.00
-BaWO3 4.01276694 1.30233359753 0.02572900 2.21370 2.69030 1.41610 2.11260 56 74 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 2.00
-BaPtO3 4.05301609 1.09217167822 0.01981701 2.21370 2.69030 1.33610 1.80090 56 78 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 2.00
-BaPbO3 4.28012822 0.731875569267 0.42843180 2.21370 2.69030 1.04520 1.42350 56 82 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 2.00
-BaBiO3 4.35500842 0.744158990173 0.04829239 2.21370 2.69030 0.99410 1.31290 56 83 -3.391236663952 -1.589293926113 0.397249830530 5.433904188497 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 2.00
-ScAlO3 3.60962452 1.34443152964 2.88732557 1.64700 2.21650 1.10410 1.43130 21 13 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-ScTiO3 3.79541820 1.28386565905 0.03618299 1.64700 2.21650 1.54120 2.08940 21 22 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-ScVO3 3.71089952 1.40722682319 0.02067473 1.64700 2.21650 1.45970 2.04700 21 23 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-ScCrO3 3.66172064 1.45956575766 0.01769330 1.64700 2.21650 1.42470 2.01210 21 24 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-ScMnO3 3.63416829 1.4860015178 0.00094495 1.64700 2.21650 0.41350 2.18240 21 25 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-ScFeO3 3.61726318 1.44730062927 0.01435632 1.64700 2.21650 1.39120 2.20810 21 26 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-ScCoO3 3.60842685 1.46481504294 1.99843517 1.64700 2.21650 1.38110 1.65750 21 27 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-ScNiO3 3.62837638 1.39749396218 0.03649449 1.64700 2.21650 1.37820 1.61770 21 28 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-ScCuO3 3.67097839 1.27744680118 0.07348268 1.64700 2.21650 1.23610 2.20480 21 29 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-ScZnO3 3.72794278 1.15476531779 0.00675129 1.64700 2.21650 1.11690 1.78990 21 30 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-ScGaO3 3.73923291 1.25130492479 2.71068858 1.64700 2.21650 1.00870 1.37830 21 31 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-ScGeO3 3.75240595 1.16321895454 0.00574745 1.64700 2.21650 0.92390 1.18940 21 32 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-ScZrO3 4.06211465 1.0984725145 0.03034981 1.64700 2.21650 1.67180 2.26450 21 40 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-ScNbO3 3.94635989 1.28025292202 0.00897950 1.64700 2.21650 1.58200 2.11090 21 41 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-ScMoO3 3.87494331 1.36942778083 0.01618698 1.64700 2.21650 1.55920 2.24600 21 42 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-ScTcO3 3.84235203 1.38227380788 0.00254247 1.64700 2.21650 1.58880 2.13150 21 43 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-ScRuO3 3.82663020 1.37265461209 0.00206716 1.64700 2.21650 1.55180 2.19700 21 44 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-ScRhO3 3.83059917 1.3089811939 0.49303941 1.64700 2.21650 1.51700 2.24450 21 45 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-ScPdO3 3.87667871 1.14449500124 0.05443525 1.64700 2.21650 1.48560 2.29200 21 46 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-ScAgO3 3.94565289 1.02219480509 0.03511427 1.64700 2.21650 1.35140 1.94410 21 47 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-ScCdO3 4.02834739 0.909642091143 0.01342244 1.64700 2.21650 1.24890 1.89950 21 48 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-ScSnO3 4.00933994 1.04011592068 0.00776990 1.64700 2.21650 1.07110 1.37380 21 50 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-ScSbO3 4.12427342 0.69643603287 0.01698690 1.64700 2.21650 1.00720 1.25160 21 51 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-ScTaO3 3.94711896 1.33461544269 0.00750184 1.64700 2.21650 1.47300 2.08400 21 73 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-ScWO3 3.88974759 1.43459972367 0.01820762 1.64700 2.21650 1.41610 2.11260 21 74 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-ScPtO3 3.93321165 1.21673564564 0.00991946 1.64700 2.21650 1.33610 1.80090 21 78 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-ScPbO3 4.20883157 0.688079051071 0.00850465 1.64700 2.21650 1.04520 1.42350 21 82 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-ScBiO3 4.29421288 0.798979905802 0.00447946 1.64700 2.21650 0.99410 1.31290 21 83 -2.451243574434 -2.451243658581 0.568854288026 6.962687257158 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-YAlO3 3.67680031 1.34149123834 4.37878906 1.78650 2.40000 1.10410 1.43130 39 13 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-YTiO3 3.83955954 1.28267364336 0.00237932 1.78650 2.40000 1.54120 2.08940 39 22 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-YVO3 3.76363632 1.39527093448 0.00220037 1.78650 2.40000 1.45970 2.04700 39 23 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-YCrO3 3.72167346 1.43564034959 0.00559354 1.78650 2.40000 1.42470 2.01210 39 24 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-YMnO3 3.69676058 1.45455219656 0.04128216 1.78650 2.40000 0.41350 2.18240 39 25 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-YFeO3 3.68248011 1.41280205269 0.00341849 1.78650 2.40000 1.39120 2.20810 39 26 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-YCoO3 3.67375452 1.42691800321 2.12874774 1.78650 2.40000 1.38110 1.65750 39 27 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-YNiO3 3.69190812 1.37724213344 0.10477816 1.78650 2.40000 1.37820 1.61770 39 28 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-YCuO3 3.73139754 1.26810723921 0.04152156 1.78650 2.40000 1.23610 2.20480 39 29 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-YZnO3 3.78293360 1.15302564535 0.00964679 1.78650 2.40000 1.11690 1.78990 39 30 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-YGaO3 3.78857582 1.2559639848 4.24032921 1.78650 2.40000 1.00870 1.37830 39 31 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-YGeO3 3.84045859 1.0995748309 0.02643579 1.78650 2.40000 0.92390 1.18940 39 32 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-YZrO3 4.08340927 1.11427929339 0.00375088 1.78650 2.40000 1.67180 2.26450 39 40 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-YNbO3 3.97787160 1.28061231796 0.01564092 1.78650 2.40000 1.58200 2.11090 39 41 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-YMoO3 3.91376167 1.36297180129 0.01095525 1.78650 2.40000 1.55920 2.24600 39 42 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-YTcO3 3.88801838 1.38183680515 0.03758886 1.78650 2.40000 1.58880 2.13150 39 43 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-YRuO3 3.87124938 1.33727208007 0.02667961 1.78650 2.40000 1.55180 2.19700 39 44 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-YRhO3 3.87479494 1.31071432963 1.01891889 1.78650 2.40000 1.51700 2.24450 39 45 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-YPdO3 3.91787035 1.20729661774 0.09842552 1.78650 2.40000 1.48560 2.29200 39 46 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-YAgO3 3.98261517 1.06366643877 0.11549395 1.78650 2.40000 1.35140 1.94410 39 47 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-YCdO3 4.05436277 0.950541086419 0.01862018 1.78650 2.40000 1.24890 1.89950 39 48 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-YSnO3 4.08815591 0.965862541852 0.02461851 1.78650 2.40000 1.07110 1.37380 39 50 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-YSbO3 4.18762773 0.713015648522 0.00707854 1.78650 2.40000 1.00720 1.25160 39 51 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-YTaO3 3.97714062 1.32862486024 0.02023422 1.78650 2.40000 1.47300 2.08400 39 73 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-YWO3 3.92682657 1.41874321369 0.00364788 1.78650 2.40000 1.41610 2.11260 39 74 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-YPtO3 3.97965791 1.21178577114 0.02281534 1.78650 2.40000 1.33610 1.80090 39 78 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-YPbO3 4.24983176 0.842671288841 0.00800380 1.78650 2.40000 1.04520 1.42350 39 82 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-YBiO3 4.35009143 0.657829840721 0.05294663 1.78650 2.40000 0.99410 1.31290 39 83 -2.071749580777 -2.071749651897 0.289190604473 5.559228664421 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-LaAlO3 3.77092979 1.29887219559 4.88791831 2.02960 2.67280 1.10410 1.43130 57 13 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-LaTiO3 3.90523668 1.25337873469 0.00141104 2.02960 2.67280 1.54120 2.08940 57 22 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-LaVO3 3.83305414 1.36047596782 0.04754934 2.02960 2.67280 1.45970 2.04700 57 23 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-LaCrO3 3.79600603 1.39022949667 0.00198728 2.02960 2.67280 1.42470 2.01210 57 24 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-LaMnO3 3.77272201 1.405850625 0.00212528 2.02960 2.67280 0.41350 2.18240 57 25 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-LaFeO3 3.76251064 1.39257547665 0.00782191 2.02960 2.67280 1.39120 2.20810 57 26 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-LaCoO3 3.76041419 1.37410964246 1.57228378 2.02960 2.67280 1.38110 1.65750 57 27 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-LaNiO3 3.77857393 1.30938381162 0.00973319 2.02960 2.67280 1.37820 1.61770 57 28 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-LaCuO3 3.81748168 1.19779877364 0.00316595 2.02960 2.67280 1.23610 2.20480 57 29 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-LaZnO3 3.86495779 1.10582125425 0.04462917 2.02960 2.67280 1.11690 1.78990 57 30 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-LaGaO3 3.86376376 1.2142719801 4.72515347 2.02960 2.67280 1.00870 1.37830 57 31 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-LaGeO3 3.93679516 0.765386338646 0.00705074 2.02960 2.67280 0.92390 1.18940 57 32 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-LaZrO3 4.12306687 1.10983898802 0.02452327 2.02960 2.67280 1.67180 2.26450 57 40 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-LaNbO3 4.02039421 1.26005910441 0.01321694 2.02960 2.67280 1.58200 2.11090 57 41 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-LaMoO3 3.96338598 1.32322990508 0.00429324 2.02960 2.67280 1.55920 2.24600 57 42 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-LaTcO3 3.93475217 1.32669586804 0.00335312 2.02960 2.67280 1.58880 2.13150 57 43 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-LaRuO3 3.92180985 1.33727157782 0.05194466 2.02960 2.67280 1.55180 2.19700 57 44 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-LaRhO3 3.92848047 1.29048409774 0.74152838 2.02960 2.67280 1.51700 2.24450 57 45 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-LaPdO3 3.97123432 1.17792753583 0.12101126 2.02960 2.67280 1.48560 2.29200 57 46 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-LaAgO3 4.03459923 1.02722553445 0.06995039 2.02960 2.67280 1.35140 1.94410 57 47 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-LaCdO3 4.10251059 0.929621283197 0.01546684 2.02960 2.67280 1.24890 1.89950 57 48 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-LaSnO3 4.13836897 0.977877192013 0.00364945 2.02960 2.67280 1.07110 1.37380 57 50 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-LaSbO3 4.25388264 0.768819990442 0.05678102 2.02960 2.67280 1.00720 1.25160 57 51 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-LaTaO3 4.01651859 1.32851820812 0.02365538 2.02960 2.67280 1.47300 2.08400 57 73 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-LaWO3 3.96811461 1.39477054394 0.06274081 2.02960 2.67280 1.41610 2.11260 57 74 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-LaPtO3 4.02301711 1.19801393255 0.05028991 2.02960 2.67280 1.33610 1.80090 57 78 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-LaPbO3 4.30330254 0.632874845189 0.02040600 2.02960 2.67280 1.04520 1.42350 57 82 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-LaBiO3 4.39936525 0.743437337946 0.01203681 2.02960 2.67280 0.99410 1.31290 57 83 -2.721416662798 -2.721416756220 -0.147550178712 5.877355481655 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-CeAlO3 3.74194180 1.31061853958 0.00356961 2.00240 2.56510 1.10410 1.43130 58 13 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-CeTiO3 3.87762526 1.26100517584 0.01625862 2.00240 2.56510 1.54120 2.08940 58 22 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-CeVO3 3.80113893 1.35827604825 0.04080380 2.00240 2.56510 1.45970 2.04700 58 23 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-CeCrO3 3.75894513 1.44334821582 0.00078775 2.00240 2.56510 1.42470 2.01210 58 24 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-CeMnO3 3.73063935 1.4713249693 0.00046299 2.00240 2.56510 0.41350 2.18240 58 25 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-CeFeO3 3.71497119 1.46879547158 0.00517486 2.00240 2.56510 1.39120 2.20810 58 26 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-CeCoO3 3.71866852 1.43360332865 0.00814582 2.00240 2.56510 1.38110 1.65750 58 27 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-CeNiO3 3.74201709 1.3581807938 0.00556521 2.00240 2.56510 1.37820 1.61770 58 28 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-CeCuO3 3.78000818 1.2722198488 0.00756471 2.00240 2.56510 1.23610 2.20480 58 29 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-CeZnO3 3.83229972 1.16401531981 0.00760973 2.00240 2.56510 1.11690 1.78990 58 30 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-CeGaO3 3.84077871 1.22784143833 0.00346081 2.00240 2.56510 1.00870 1.37830 58 31 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-CeGeO3 3.89757590 0.90294838288 0.00490014 2.00240 2.56510 0.92390 1.18940 58 32 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-CeZrO3 4.10659164 1.10967476045 0.01526419 2.00240 2.56510 1.67180 2.26450 58 40 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-CeNbO3 3.99742203 1.27800540353 0.00858883 2.00240 2.56510 1.58200 2.11090 58 41 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-CeMoO3 3.93694987 1.36216816506 0.00025161 2.00240 2.56510 1.55920 2.24600 58 42 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-CeTcO3 3.90556005 1.35462670543 0.00746775 2.00240 2.56510 1.58880 2.13150 58 43 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-CeRuO3 3.89085600 1.37259999088 0.00751174 2.00240 2.56510 1.55180 2.19700 58 44 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-CeRhO3 3.90553509 1.28708075782 0.00700633 2.00240 2.56510 1.51700 2.24450 58 45 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-CePdO3 3.95199453 1.18387994204 0.01223386 2.00240 2.56510 1.48560 2.29200 58 46 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-CeAgO3 4.01877093 1.03940603613 0.00260300 2.00240 2.56510 1.35140 1.94410 58 47 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-CeCdO3 4.08880279 0.93764178087 0.00081985 2.00240 2.56510 1.24890 1.89950 58 48 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-CeSnO3 4.12343529 0.878131393236 0.00619621 2.00240 2.56510 1.07110 1.37380 58 50 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-CeSbO3 4.22697333 0.72119937594 0.00116878 2.00240 2.56510 1.00720 1.25160 58 51 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-CeTaO3 3.99469672 1.34454323101 0.00673428 2.00240 2.56510 1.47300 2.08400 58 73 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-CeWO3 3.94470032 1.4185122873 0.00436008 2.00240 2.56510 1.41610 2.11260 58 74 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-CePtO3 4.00589027 1.18194423071 0.00333708 2.00240 2.56510 1.33610 1.80090 58 78 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-CePbO3 4.28377174 0.738236544857 0.00315338 2.00240 2.56510 1.04520 1.42350 58 82 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-CeBiO3 4.37480592 0.650326752636 0.00176471 2.00240 2.56510 0.99410 1.31290 58 83 -2.518872681521 -2.518872767990 0.011225463899 5.740932681812 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-PrAlO3 3.72258278 1.3316812889 0.00267539 1.99500 2.70930 1.10410 1.43130 59 13 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-PrTiO3 3.86807782 1.26130730958 0.00783016 1.99500 2.70930 1.54120 2.08940 59 22 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-PrVO3 3.78764673 1.38411743516 0.00241219 1.99500 2.70930 1.45970 2.04700 59 23 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-PrCrO3 3.74186084 1.4507240147 0.00246227 1.99500 2.70930 1.42470 2.01210 59 24 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-PrMnO3 3.71347531 1.47800628201 0.01008231 1.99500 2.70930 0.41350 2.18240 59 25 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-PrFeO3 3.69894280 1.47049924328 0.00079988 1.99500 2.70930 1.39120 2.20810 59 26 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-PrCoO3 3.70326146 1.42802453153 0.00493987 1.99500 2.70930 1.38110 1.65750 59 27 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-PrNiO3 3.72673248 1.35689487531 0.00565893 1.99500 2.70930 1.37820 1.61770 59 28 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-PrCuO3 3.76536940 1.26625077508 0.00673453 1.99500 2.70930 1.23610 2.20480 59 29 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-PrZnO3 3.81829839 1.15857842196 0.00614784 1.99500 2.70930 1.11690 1.78990 59 30 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-PrGaO3 3.82514455 1.23933367361 0.00256064 1.99500 2.70930 1.00870 1.37830 59 31 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-PrGeO3 3.87405623 1.02151889511 0.00573950 1.99500 2.70930 0.92390 1.18940 59 32 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-PrZrO3 4.10274417 1.09747850753 0.00942320 1.99500 2.70930 1.67180 2.26450 59 40 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-PrNbO3 3.98990405 1.27299489512 0.00490609 1.99500 2.70930 1.58200 2.11090 59 41 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-PrMoO3 3.92683844 1.31744123884 0.00227266 1.99500 2.70930 1.55920 2.24600 59 42 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-PrTcO3 3.89321640 1.3885145331 0.00533192 1.99500 2.70930 1.58880 2.13150 59 43 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-PrRuO3 3.88000015 1.3561270222 0.00270961 1.99500 2.70930 1.55180 2.19700 59 44 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-PrRhO3 3.89335933 1.28292210086 0.00612460 1.99500 2.70930 1.51700 2.24450 59 45 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-PrPdO3 3.93995943 1.18553823609 0.00416434 1.99500 2.70930 1.48560 2.29200 59 46 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-PrAgO3 4.00485761 1.03653809595 0.00391041 1.99500 2.70930 1.35140 1.94410 59 47 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-PrCdO3 4.07798288 0.92438793568 0.00704269 1.99500 2.70930 1.24890 1.89950 59 48 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-PrSnO3 4.11373795 0.862470844666 0.00203899 1.99500 2.70930 1.07110 1.37380 59 50 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-PrSbO3 4.21349801 0.745092552795 0.01190148 1.99500 2.70930 1.00720 1.25160 59 51 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-PrTaO3 3.98775432 1.32960787883 0.00640239 1.99500 2.70930 1.47300 2.08400 59 73 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-PrWO3 3.93553285 1.4154880755 0.00369806 1.99500 2.70930 1.41610 2.11260 59 74 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-PrPtO3 3.99325059 1.18983183807 0.00231350 1.99500 2.70930 1.33610 1.80090 59 78 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-PrPbO3 4.27075216 0.753343221559 0.00394697 1.99500 2.70930 1.04520 1.42350 59 82 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-PrBiO3 4.35540904 0.738928954535 0.00219289 1.99500 2.70930 0.99410 1.31290 59 83 -2.248216013177 -2.248216090355 0.135884736816 5.684957273338 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-NdAlO3 3.70861829 1.33266170513 0.00579633 1.99040 2.73570 1.10410 1.43130 60 13 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-NdTiO3 3.85986992 1.26107412358 0.00374463 1.99040 2.73570 1.54120 2.08940 60 22 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-NdVO3 3.77780470 1.38256380686 0.00920993 1.99040 2.73570 1.45970 2.04700 60 23 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-NdCrO3 3.73070413 1.4490032828 0.00698689 1.99040 2.73570 1.42470 2.01210 60 24 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-NdMnO3 3.70290054 1.4735109784 0.00329585 1.99040 2.73570 0.41350 2.18240 60 25 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-NdFeO3 3.68986735 1.46056363698 0.00681111 1.99040 2.73570 1.39120 2.20810 60 26 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-NdCoO3 3.69408312 1.41662437623 0.00240133 1.99040 2.73570 1.38110 1.65750 60 27 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-NdNiO3 3.71682431 1.35541731261 0.00238538 1.99040 2.73570 1.37820 1.61770 60 28 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-NdCuO3 3.75639409 1.25279454101 0.01663692 1.99040 2.73570 1.23610 2.20480 60 29 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-NdZnO3 3.80967072 1.14194926646 0.00902639 1.99040 2.73570 1.11690 1.78990 60 30 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-NdGaO3 3.81495548 1.23462029706 0.00150902 1.99040 2.73570 1.00870 1.37830 60 31 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-NdGeO3 3.85909115 1.06740097077 0.00655276 1.99040 2.73570 0.92390 1.18940 60 32 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-NdZrO3 4.09998769 1.09037810949 0.00036172 1.99040 2.73570 1.67180 2.26450 60 40 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-NdNbO3 3.98484341 1.26790228506 0.00789604 1.99040 2.73570 1.58200 2.11090 60 41 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-NdMoO3 3.91925546 1.35471795965 0.00839214 1.99040 2.73570 1.55920 2.24600 60 42 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-NdTcO3 3.88536255 1.37978908573 0.00465954 1.99040 2.73570 1.58880 2.13150 60 43 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-NdRuO3 3.87397738 1.34271570004 0.00764724 1.99040 2.73570 1.55180 2.19700 60 44 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-NdRhO3 3.88629229 1.27618479502 0.00585417 1.99040 2.73570 1.51700 2.24450 60 45 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-NdPdO3 3.93292233 1.17398465275 0.01309358 1.99040 2.73570 1.48560 2.29200 60 46 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-NdAgO3 3.99707138 1.0243481375 0.00737030 1.99040 2.73570 1.35140 1.94410 60 47 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-NdCdO3 4.07184043 0.906344224412 0.00318138 1.99040 2.73570 1.24890 1.89950 60 48 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-NdSnO3 4.10357194 0.864561306674 0.00324869 1.99040 2.73570 1.07110 1.37380 60 50 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-NdSbO3 4.20248280 0.802105699875 0.00505281 1.99040 2.73570 1.00720 1.25160 60 51 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-NdTaO3 3.98207390 1.31853586329 0.01151474 1.99040 2.73570 1.47300 2.08400 60 73 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-NdWO3 3.92818623 1.40141677093 0.00968086 1.99040 2.73570 1.41610 2.11260 60 74 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-NdPtO3 3.98577383 1.15490626972 0.00791515 1.99040 2.73570 1.33610 1.80090 60 78 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-NdPbO3 4.26068849 0.813605125351 0.00334035 1.99040 2.73570 1.04520 1.42350 60 82 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-NdBiO3 4.34236453 0.745431226214 0.00024520 1.99040 2.73570 0.99410 1.31290 60 83 -1.866694429608 -1.866694493689 -6.088279057820 5.769666045605 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-PmAlO3 3.69862630 1.32888839445 0.01004239 1.98410 2.65900 1.10410 1.43130 61 13 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-PmTiO3 3.85431429 1.26155811937 0.00405375 1.98410 2.65900 1.54120 2.08940 61 22 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-PmVO3 3.77091636 1.38410405943 0.01657699 1.98410 2.65900 1.45970 2.04700 61 23 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-PmCrO3 3.72346359 1.44569264306 0.00530561 1.98410 2.65900 1.42470 2.01210 61 24 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-PmMnO3 3.69644895 1.46323861504 0.00726700 1.98410 2.65900 0.41350 2.18240 61 25 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-PmFeO3 3.68450220 1.44514952599 0.00168835 1.98410 2.65900 1.39120 2.20810 61 26 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-PmCoO3 3.68766043 1.40073264187 0.00818077 1.98410 2.65900 1.38110 1.65750 61 27 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-PmNiO3 3.70965933 1.34849382363 0.00063647 1.98410 2.65900 1.37820 1.61770 61 28 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-PmCuO3 3.74981041 1.23928241429 0.02837852 1.98410 2.65900 1.23610 2.20480 61 29 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-PmZnO3 3.80370129 1.12829145119 0.00138995 1.98410 2.65900 1.11690 1.78990 61 30 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-PmGaO3 3.80804915 1.22627635601 0.00419408 1.98410 2.65900 1.00870 1.37830 61 31 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-PmGeO3 3.84613429 1.05594075676 0.00932652 1.98410 2.65900 0.92390 1.18940 61 32 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-PmZrO3 4.09796642 1.08534383835 0.00307290 1.98410 2.65900 1.67180 2.26450 61 40 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-PmNbO3 3.98098138 1.26474733702 0.00404960 1.98410 2.65900 1.58200 2.11090 61 41 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-PmMoO3 3.91413069 1.35003762108 0.01302128 1.98410 2.65900 1.55920 2.24600 61 42 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-PmTcO3 3.88117409 1.37090840817 0.00236286 1.98410 2.65900 1.58880 2.13150 61 43 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-PmRuO3 3.87043239 1.32811980047 0.01384601 1.98410 2.65900 1.55180 2.19700 61 44 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-PmRhO3 3.88163370 1.27090103542 0.00305610 1.98410 2.65900 1.51700 2.24450 61 45 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-PmPdO3 3.92814220 1.16231607869 0.00425238 1.98410 2.65900 1.48560 2.29200 61 46 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-PmAgO3 3.99142434 1.01572158001 0.01150105 1.98410 2.65900 1.35140 1.94410 61 47 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-PmCdO3 4.06683583 0.893086042812 0.00215034 1.98410 2.65900 1.24890 1.89950 61 48 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-PmSnO3 4.09168075 0.853741937412 0.00720778 1.98410 2.65900 1.07110 1.37380 61 50 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-PmSbO3 4.19222439 0.800387626383 0.00727173 1.98410 2.65900 1.00720 1.25160 61 51 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-PmTaO3 3.97906770 1.32285575108 0.00109822 1.98410 2.65900 1.47300 2.08400 61 73 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-PmWO3 3.92444835 1.4149016027 0.00393081 1.98410 2.65900 1.41610 2.11260 61 74 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-PmPtO3 3.97865648 1.12701892212 0.00653307 1.98410 2.65900 1.33610 1.80090 61 78 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-PmPbO3 4.25530189 0.794218179392 0.01615494 1.98410 2.65900 1.04520 1.42350 61 82 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-PmBiO3 4.33289707 0.755234828277 0.00314275 1.98410 2.65900 0.99410 1.31290 61 83 -1.613139200528 -1.613139255904 0.641110898389 5.931357681204 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
-SmAlO3 3.69147303 1.31924144974 0.08193954 1.95760 2.71750 1.10410 1.43130 62 13 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -2.547095300306 -2.547095387743 -0.308077870308 5.449666311380 3.00
-SmTiO3 3.85032171 1.2582860709 0.01562786 1.95760 2.71750 1.54120 2.08940 62 22 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.667603032050 -3.667603157952 -0.021725201808 7.552223574011 3.00
-SmVO3 3.76627302 1.37917718335 0.01496864 1.95760 2.71750 1.45970 2.04700 62 23 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.798406943350 -4.798407108071 -0.664676976192 7.407416209273 3.00
-SmCrO3 3.71854273 1.4367131797 0.00413409 1.95760 2.71750 1.42470 2.01210 62 24 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.733548486143 -4.733548648638 -1.259830231993 6.979022153017 3.00
-SmMnO3 3.69237522 1.44680882785 0.00529684 1.95760 2.71750 0.41350 2.18240 62 25 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.333466263373 -0.671345464134 -1.423902065558 6.884430469844 3.00
-SmFeO3 3.68031469 1.43190446889 0.01448117 1.95760 2.71750 1.39120 2.20810 62 26 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.836619504771 -3.836619636475 -1.415506591628 7.089031766055 3.00
-SmCoO3 3.68255706 1.38774232861 0.00607202 1.95760 2.71750 1.38110 1.65750 62 27 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.347469515837 -3.347469630750 -1.133799031088 7.525127748251 3.00
-SmNiO3 3.70405192 1.33755843464 0.01144476 1.95760 2.71750 1.37820 1.61770 62 28 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -2.919817594254 -2.919817694486 -0.680064535054 8.128919800973 3.00
-SmCuO3 3.74458305 1.22494672964 0.00705834 1.95760 2.71750 1.23610 2.20480 62 29 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.362985932102 -4.362986081876 -1.554935144418 7.534909454159 3.00
-SmZnO3 3.79951275 1.11227229746 0.01187796 1.95760 2.71750 1.11690 1.78990 62 30 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -6.384766005031 -0.880351142307 1.016686332121 9.995763731659 3.00
-SmGaO3 3.80326362 1.21654498629 0.06924590 1.95760 2.71750 1.00870 1.37830 62 31 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -2.447267344605 -2.447267428616 -0.221448418066 5.403241923784 3.00
-SmGeO3 3.83396173 1.05544975615 0.00659527 1.95760 2.71750 0.92390 1.18940 62 32 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.864142063585 -3.864142196235 -0.978668998444 7.285215454342 3.00
-SmZrO3 4.09679974 1.08077171151 0.00559857 1.95760 2.71750 1.67180 2.26450 62 40 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.230129340890 -3.230129451775 -0.047328544585 7.150603804508 3.00
-SmNbO3 3.97934095 1.25796552481 0.00719373 1.95760 2.71750 1.58200 2.11090 62 41 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.395561840699 -4.395561991591 -0.969575749518 7.291456922287 3.00
-SmMoO3 3.91163064 1.34521169932 0.00055472 1.95760 2.71750 1.55920 2.24600 62 42 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.405289070280 -4.405289221506 -1.713307224028 6.693232569522 3.00
-SmTcO3 3.87856888 1.36179647656 0.00238061 1.95760 2.71750 1.58880 2.13150 62 43 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.015504540133 -3.015504643650 -1.275831727848 7.207933304014 3.00
-SmRuO3 3.86809702 1.31843402942 0.01595447 1.95760 2.71750 1.55180 2.19700 62 44 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.663439802229 -2.821777985343 -0.586474863883 8.167782092633 3.00
-SmRhO3 3.87849452 1.26508006736 0.00318155 1.95760 2.71750 1.51700 2.24450 62 45 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.324078823778 -2.720936056224 -0.649048902331 9.152288883026 3.00
-SmPdO3 3.92352308 1.12556072097 0.00476013 1.95760 2.71750 1.48560 2.29200 62 46 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -5.018246293882 -2.610572297189 -0.200021161260 10.166984187162 3.00
-SmAgO3 3.98701774 1.00602979492 0.00378942 1.95760 2.71750 1.35140 1.94410 62 47 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.216907058393 -4.216907203152 -1.521159375706 7.251049684650 3.00
-SmCdO3 4.06291113 0.879993305202 0.00804898 1.95760 2.71750 1.24890 1.89950 62 48 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -6.023736420579 -0.948499811712 1.046403819836 9.367805294123 3.00
-SmSnO3 4.07891851 0.834791740585 0.00582554 1.95760 2.71750 1.07110 1.37380 62 50 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.693967270914 -3.693967397722 -1.084211366527 6.773509406815 3.00
-SmSbO3 4.18347046 0.787857658578 0.00124910 1.95760 2.71750 1.00720 1.25160 62 51 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.963183376254 -4.963183546631 -1.964510398835 8.359173003941 3.00
-SmTaO3 3.97756436 1.31318955759 0.00349378 1.95760 2.71750 1.47300 2.08400 62 73 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.410813983109 -3.410814100196 -0.207862642233 7.364063701622 3.00
-SmWO3 3.92234380 1.40392834859 0.00462631 1.95760 2.71750 1.41610 2.11260 62 74 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.437043328913 -4.437043481229 -0.922676234942 8.672459941188 3.00
-SmPtO3 3.97272239 1.12569413988 0.00667257 1.95760 2.71750 1.33610 1.80090 62 78 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -5.316148581053 -4.051110054601 -1.310324277513 10.114267892650 3.00
-SmPbO3 4.24791329 0.783865355837 0.00442175 1.95760 2.71750 1.04520 1.42350 62 82 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -3.503690269109 -3.503690389384 -0.958997386626 6.476888103509 3.00
-SmBiO3 4.32710026 0.764208281414 0.00377799 1.95760 2.71750 0.99410 1.31290 62 83 -2.136207658001 -2.136207731334 0.614261300640 6.052163209152 -4.706546707306 -4.706546868874 -1.846753393810 7.964551439414 3.00
+version https://git-lfs.github.com/spec/v1
+oid sha256:37a33e8677aacb2bc3c10fc10b40f24a9a8d5f42c83f88337b2d3a431f6eb999
+size 108660
diff --git a/exploratory_analysis.ipynb b/exploratory_analysis.ipynb
index daafd34ca5ab49341f254740098ff2d004ed71d9..be3fc4634c61122daa077f062e519fc0a28c6cf5 100644
--- a/exploratory_analysis.ipynb
+++ b/exploratory_analysis.ipynb
@@ -4,16 +4,37 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "<img src=\"assets/exploratory_analysis/header.jpg\" width=\"900\"> "
- ]
- },
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "<img style=\"float: left;\" src=\"assets/exploratory_analysis/logo_MPG.png\" width=150>\n",
- "<img style=\"float: left; margin-top: -10px\" src=\"assets/exploratory_analysis/logo_NOMAD.png\" width=250>\n",
- "<img style=\"float: left; margin-top: -5px\" src=\"assets/exploratory_analysis/logo_HU.png\" width=130>"
+ "<div style=\"\n",
+ " background-color: #f7f7f7;\n",
+ " background-image: url('data:image/svg+xml;base64,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'), url('data:image/svg+xml;base64,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') ;\n",
+ " background-position: left bottom, right top;\n",
+ " background-repeat: no-repeat, no-repeat;\n",
+ " background-size: auto 60px, auto 160px;\n",
+ " border-radius: 5px;\n",
+ " box-shadow: 0px 3px 1px -2px rgba(0, 0, 0, 0.2), 0px 2px 2px 0px rgba(0, 0, 0, 0.14), 0px 1px 5px 0px rgba(0,0,0,.12);\">\n",
+ "\n",
+ "<h1 style=\"\n",
+ " color: #2a4cdf;\n",
+ " font-style: normal;\n",
+ " font-size: 4rem;\n",
+ " line-height: 1.4em;\n",
+ " font-weight: 4600;\n",
+ " padding: 30px 200px 0px 30px;\">\n",
+ " Introduction to exploratory analysis (unsupervised learning) of materials spaces</h1>\n",
+ "\n",
+ "<p style=\"font-size: 1.25em; font-style: italic; padding: 5px 200px 30px 30px;\">\n",
+ " Luigi Sbailò and Luca M. Ghiringhelli\n",
+ "</p>\n",
+ "</div>\n",
+ "\n",
+ "<div style=\"margin: 10px;\">\n",
+ " <img style=\"float: left; margin: 5px 20px 0px 0px;\" src=\"assets/logos/hu-berlin.svg\" width=\"110\">\n",
+ " <img style=\"float: left; margin: 0px 20px 0px 0px;\" src=\"assets/logos/nomad.svg\" width=\"110\">\n",
+ " <img style=\"float: left; margin: 15px 20px 0px 0px;\" src=\"assets/logos/nomad-infrastructure.svg\" width=\"120\">\n",
+ " <img style=\"float: left; margin: 5px 20px 0px 10px;\" src=\"assets/logos/mpcdf.svg\" width=\"270\">\n",
+ "</div>\n",
+ "<p style=\"text-align: right; padding: 0px 10px 10px 0px;\">[Last updated: February, 2024]</p>\n",
+ "\n"
]
},
{
@@ -150,20 +171,20 @@
" RS.info['r_s'], ZB.info['r_s'],\n",
" RS.info['r_p'], ZB.info['r_p'],\n",
" RS.info['r_d'], ZB.info['r_d']]\n",
- " \n",
- " \n",
+ "\n",
+ "\n",
"df = pd.DataFrame(\n",
" generate_table(RS_structures, ZB_structures),\n",
- " columns=['energy_RS', 'energy_ZB', \n",
- " 'energy_diff', 'min_struc_type', \n",
- " 'Z(A)', 'Z(B)', \n",
- " 'period(A)', 'period(B)', \n",
- " 'IP(A)', 'IP(B)', \n",
- " 'EA(A)', 'EA(B)', \n",
- " 'E_HOMO(A)', 'E_HOMO(B)', \n",
- " 'E_LUMO(A)', 'E_LUMO(B)', \n",
- " 'r_s(A)', 'r_s(B)', \n",
- " 'r_p(A)', 'r_p(B)', \n",
+ " columns=['energy_RS', 'energy_ZB',\n",
+ " 'energy_diff', 'min_struc_type',\n",
+ " 'Z(A)', 'Z(B)',\n",
+ " 'period(A)', 'period(B)',\n",
+ " 'IP(A)', 'IP(B)',\n",
+ " 'EA(A)', 'EA(B)',\n",
+ " 'E_HOMO(A)', 'E_HOMO(B)',\n",
+ " 'E_LUMO(A)', 'E_LUMO(B)',\n",
+ " 'r_s(A)', 'r_s(B)',\n",
+ " 'r_p(A)', 'r_p(B)',\n",
" 'r_d(A)', 'r_d(B)',],\n",
" index=list(RS.get_chemical_formula() for RS in RS_structures)\n",
")\n"
@@ -209,46 +230,46 @@
"outputs": [],
"source": [
"class Clustering:\n",
- " \n",
+ "\n",
" def __init__ (self):\n",
" self.df_flag = False\n",
" try:\n",
- " df \n",
+ " df\n",
" except NameError:\n",
" print(\"Please define a dataframe 'df' and a features list\")\n",
- " self.df_flag = True \n",
- " \n",
+ " self.df_flag = True\n",
+ "\n",
" def kmeans (self, n_clusters, max_iter):\n",
- " if self.df_flag: \n",
- " return \n",
+ " if self.df_flag:\n",
+ " return\n",
" cluster_labels = KMeans (n_clusters=n_clusters, max_iter=max_iter).fit_predict(df[features])\n",
- " print(max(cluster_labels)+1,' clusters were extracted.') \n",
+ " print(max(cluster_labels)+1,' clusters were extracted.')\n",
" df['clustering'] = 'k-means'\n",
" df['cluster_label']=cluster_labels\n",
"\n",
" def hierarchical (self, distance_threshold):\n",
- " if self.df_flag: \n",
- " return \n",
+ " if self.df_flag:\n",
+ " return\n",
" linkage_criterion = 'ward'\n",
" Z = linkage(df[features], linkage_criterion )\n",
" cluster_labels = cut_tree(Z, height=distance_threshold)\n",
- " print(int(max(cluster_labels))+1,' clusters were extracted.') \n",
- " df['clustering'] = 'Hierarchical - ' + linkage_criterion + ' criterion' \n",
+ " print(int(max(cluster_labels))+1,' clusters were extracted.')\n",
+ " df['clustering'] = 'Hierarchical - ' + linkage_criterion + ' criterion'\n",
" df['cluster_label']=cluster_labels\n",
"\n",
" def dbscan (self, eps, min_samples):\n",
- " if self.df_flag: \n",
- " return \n",
+ " if self.df_flag:\n",
+ " return\n",
" cluster_labels = DBSCAN(eps=eps, min_samples=min_samples).fit_predict(df[features])\n",
- " print(max(cluster_labels)+1,' clusters were extracted.') \n",
+ " print(max(cluster_labels)+1,' clusters were extracted.')\n",
" df['clustering'] = 'DBSCAN'\n",
" df['cluster_label']=cluster_labels\n",
- " \n",
+ "\n",
" def hdbscan (self, min_cluster_size, min_samples):\n",
" clusterer = hdbscan.HDBSCAN(min_cluster_size=min_cluster_size, min_samples=min_samples)\n",
" clusterer.fit(df[features])\n",
" cluster_labels=clusterer.labels_\n",
- " print(max(cluster_labels)+1,' clusters were extracted.') \n",
+ " print(max(cluster_labels)+1,' clusters were extracted.')\n",
" df['clustering']= 'HDBSCAN'\n",
" df['cluster_label']=cluster_labels\n",
"\n",
@@ -260,12 +281,11 @@
" clu.autoplot = True\n",
" clu.assign(density,delta)\n",
" cluster_labels = clu.membership\n",
- " print(max(cluster_labels)+1,' clusters were extracted.') \n",
+ " print(max(cluster_labels)+1,' clusters were extracted.')\n",
" df['clustering'] = 'DPC'\n",
" df['cluster_label']=cluster_labels\n",
- " else: \n",
- " clu=DPCClustering(np.ascontiguousarray(df[features].to_numpy()))\n",
- " "
+ " else:\n",
+ " clu=DPCClustering(np.ascontiguousarray(df[features].to_numpy()))\n"
]
},
{
@@ -301,7 +321,7 @@
" except KeyError:\n",
" print(\"Please assign labels with a clustering algorithm\")\n",
" return\n",
- " \n",
+ "\n",
" if (method == 'PCA'):\n",
" transformed_data = PCA(n_components=2).fit_transform(df[features])\n",
" df['x_emb']=transformed_data[:,0]\n",
@@ -321,7 +341,7 @@
"\n",
" def plot_embedding():\n",
" with fig.batch_update():\n",
- " \n",
+ "\n",
" for scatter in fig['data']:\n",
" cl = scatter.meta\n",
" scatter['x']=df[df['cluster_label']==cl]['x_emb']\n",
@@ -332,14 +352,14 @@
" scatter['hovertemplate']=r\"<b>%{text}</b><br><br> Low energy structure: %{customdata[0]}<br>Cluster label: %{customdata[1]}<br>\"\n",
" scatter['marker'].symbol=df[df['cluster_label']==cl]['marker_symbol'].to_numpy()\n",
" scatter['text']=df[df['cluster_label']==cl].index.to_list()\n",
- " \n",
+ "\n",
" fig.update_layout(\n",
" plot_bgcolor='rgba(229,236,246, 0.5)',\n",
" xaxis=dict(visible=True),\n",
" yaxis=dict(visible=True),\n",
" legend_title_text='List of clusters',\n",
" showlegend=True,)\n",
- " label_b.value = \"Embedding method used: \" + str(df['embedding'][0]) \n",
+ " label_b.value = \"Embedding method used: \" + str(df['embedding'][0])\n",
"\n",
" btn_PCA.on_click(btn_eventhandler_embedding)\n",
" btn_MDS.on_click(btn_eventhandler_embedding)\n",
@@ -348,7 +368,7 @@
" label_b = widgets.Label(value='Select a dimension reduction method to visualize the 2-dimensional embedding')\n",
"\n",
" fig = go.FigureWidget()\n",
- " \n",
+ "\n",
" for cl in np.unique(df['cluster_label'].to_numpy()):\n",
" if cl == -1:\n",
" name = 'Outliers'\n",
@@ -560,7 +580,7 @@
" df_cm = pd.DataFrame (columns=['RS','ZB','Materials in cluster'], dtype=object)\n",
"\n",
" n_clusters = df['cluster_label'].max() + 1\n",
- " \n",
+ "\n",
" for i in range (n_clusters):\n",
" Tot = len(df.loc[df['cluster_label']==i])\n",
" if (Tot == 0):\n",
@@ -568,7 +588,7 @@
" RS = int(100*len(df.loc[(df['cluster_label']==i) & (df['min_struc_type']=='RS')])/len(df.loc[df['cluster_label']==i]))\n",
" ZB = int(100*len(df.loc[(df['cluster_label']==i) & (df['min_struc_type']=='ZB')])/len(df.loc[df['cluster_label']==i]))\n",
" df_cm = df_cm.append({'RS':RS, 'ZB':ZB, \"Materials in cluster\":Tot},ignore_index=True)\n",
- " \n",
+ "\n",
" return df_cm"
]
},
diff --git a/metainfo.json b/metainfo.json
deleted file mode 100644
index 2e012007149e48e57892d05c8b7ee3ec841e91a4..0000000000000000000000000000000000000000
--- a/metainfo.json
+++ /dev/null
@@ -1,45 +0,0 @@
-{
- "authors": [
- "Sbailò, Luigi",
- "Ghiringhelli, Luca M."
- ],
- "email": "sbailo@fhi-berlin.mpg.de",
- "title": "Introduction to exploratory analysis (unsupervised learning) of materials spaces",
- "description": "Exploratory analyses make use of unsupervised learning techniques to extract information from unknown datasets. In this tutorial, we make use of some of the most popular clustering and dimension reduction algorithms to analyze a dataset composed of 82 octet-binary compounds.",
- "notebook_name": "exploratory_analysis.ipynb",
- "url": "https://gitlab.mpcdf.mpg.de/nomad-lab/analytics-exploratory-analysis",
- "link": "https://analytics-toolkit.nomad-coe.eu/hub/user-redirect/notebooks/tutorials/exploratory_analysis.ipynb",
- "link_public": "https://analytics-toolkit.nomad-coe.eu/public/user-redirect/notebooks/tutorials/exploratory_analysis.ipynb",
- "link_video": "https://www.youtube.com/watch?v=EJTjF9ehp7k",
- "updated": "2021-02-04",
- "flags":{
- "featured": true,
- "top_of_list": false
- },
- "labels": {
- "application_section": [
- "Tutorials for artificial-intelligence methods"
- ],
- "application_system": [
- "Octet binaries"
- ],
- "category": [
- "beginner_tutorial"
- ],
- "ai_methods": [
- "Clustering",
- "Dimension reduction",
- "k-means",
- "Hierarchical clustering",
- "DBSCAN",
- "HDBSCAN",
- "DenPeak",
- "PCA",
- "t-SNE",
- "MDS"
- ],
- "platform": [
- "jupyter"
- ]
- }
-}
diff --git a/requirements.in b/requirements.in
new file mode 100644
index 0000000000000000000000000000000000000000..d8773816104d711df5ab42fc8a6694564f0c3b9e
--- /dev/null
+++ b/requirements.in
@@ -0,0 +1,7 @@
+numpy
+pandas
+matplotlib
+scikit-learn
+hdbscan
+ase
+pydpc
\ No newline at end of file
diff --git a/setup.py b/setup.py
deleted file mode 100644
index 18187f9b78545e949b2cf2c477dbd2c4f9b3ec68..0000000000000000000000000000000000000000
--- a/setup.py
+++ /dev/null
@@ -1,17 +0,0 @@
-import json
-from setuptools import setup, find_packages
-
-with open('metainfo.json') as file:
- metainfo = json.load(file)
-
-setup(
- name='exploratory_analysis',
- version='1.0',
- author=', '.join(metainfo['authors']),
- author_email=metainfo['email'],
- url=metainfo['url'],
- description=metainfo['title'],
- long_description=metainfo['description'],
- packages=find_packages(),
- install_requires=['numpy', 'pandas', 'matplotlib', 'scikit-learn', 'scipy', 'hdbscan', 'ase', 'pydpc'],
-)