diff --git a/nomad/app/v1/routers/systems.py b/nomad/app/v1/routers/systems.py
index 393a5bccb70c9a864d733105c93663e28739f43f..ce0cf3957eba6a443848f9830ff4158b2f6b00db 100644
--- a/nomad/app/v1/routers/systems.py
+++ b/nomad/app/v1/routers/systems.py
@@ -123,7 +123,7 @@ def write_xyz(atoms: NOMADAtoms, entry_id: str, formula: str = None) -> str:
"""For writing an XYZ file."""
stream = StringIO()
atoms = ase_atoms_from_nomad_atoms(atoms)
- ase.io.write(stream, atoms, format='xyz')
+ ase.io.write(stream, atoms, format='extxyz')
stream.seek(0)
content = stream.read()
if entry_id is not None:
diff --git a/nomad/metainfo/metainfo.py b/nomad/metainfo/metainfo.py
index 99b5263a09a9a09089a13c239d65f202b98e2b42..59e554b9a31e582c3d1dd908e7588032f10f45b3 100644
--- a/nomad/metainfo/metainfo.py
+++ b/nomad/metainfo/metainfo.py
@@ -1613,7 +1613,11 @@ class MSection(
dimensions = len(quantity_def.shape)
if dimensions == 0:
value = self.__set_normalize(quantity_def, value)
- if value == _unset_value:
+ value_unset = value == _unset_value
+ if isinstance(value_unset, np.ndarray):
+ if value_unset.any():
+ return
+ elif value_unset:
return
elif dimensions == 1:
@@ -1714,7 +1718,11 @@ class MSection(
m_quantity.value = self.__set_normalize(
quantity_def, m_quantity.value
)
- if m_quantity.value == _unset_value:
+ value_unset = value == _unset_value
+ if isinstance(value_unset, np.ndarray):
+ if value_unset.any():
+ return
+ elif value_unset:
return
elif dimensions == 1:
diff --git a/pyproject.toml b/pyproject.toml
index 21539d6332060006b9f30e22ac8305b292ea269e..77d06b01b299e2d3641743b8f6e26e5939b68613 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -15,7 +15,7 @@ requires-python = ">=3.9"
dependencies = [
'aniso8601>=7.0.0',
- 'ase~=3.19.0',
+ 'ase~=3.22.0',
'bitarray>=2.3.5',
'cachetools>=4.2.4',
'click>=7.1.2',
@@ -32,7 +32,7 @@ dependencies = [
'mdanalysis==2.5.0',
'networkx==2.6.3',
'nptyping~=1.4.4',
- 'numpy~=1.22.4',
+ 'numpy>=1.22.4,<2.0.0',
'openpyxl>=3.0.0',
'orjson',
'pandas>=1.3.5,<2.0.0',
diff --git a/requirements-dev.txt b/requirements-dev.txt
index 0adf9d9b242e192d3fc038610a4b1c3ac50405f1..58be104eabc724c1c1a00f467835b6238591f3de 100644
--- a/requirements-dev.txt
+++ b/requirements-dev.txt
@@ -11,7 +11,7 @@ argon2-cffi==23.1.0 # via jupyter-server, -r requirements.txt
argon2-cffi-bindings==21.2.0 # via argon2-cffi, -r requirements.txt
arrow==1.3.0 # via isoduration, -r requirements.txt
asciitree==0.3.3 # via zarr, -r requirements.txt
-ase==3.19.3 # via asr, ifes-apt-tc-data-modeling, matid, pynxtools, quippy-ase, -r requirements.txt, nomad-lab (pyproject.toml)
+ase==3.22.1 # via asr, ifes-apt-tc-data-modeling, matid, pynxtools, quippy-ase, -r requirements.txt, nomad-lab (pyproject.toml)
asgiref==3.8.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
asr==0.4.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
asteval==0.9.33 # via lmfit, -r requirements.txt
@@ -51,7 +51,7 @@ comm==0.2.2 # via ipykernel, ipywidgets, -r requirements.txt
commonmark==0.9.1 # via recommonmark, -r requirements.txt
contourpy==1.2.1 # via matplotlib, -r requirements.txt
coverage==7.5.3 # via pytest-cov
-cryptography==42.0.7 # via jwcrypto, pyjwt, pyopenssl, rfc3161ng, secretstorage, -r requirements.txt
+cryptography==42.0.8 # via jwcrypto, pyjwt, pyopenssl, rfc3161ng, secretstorage, -r requirements.txt
cycler==0.12.1 # via matplotlib, -r requirements.txt
dask==2024.5.2 # via hyperspy, kikuchipy, orix, pyxem, rosettasciio, -r requirements.txt
debugpy==1.8.1 # via ipykernel, -r requirements.txt
@@ -108,7 +108,7 @@ httpx==0.27.0 # via jupyterlab, -r requirements.txt, nomad-lab (pypr
hyperspy==1.7.5 # via kikuchipy, pyxem, -r requirements.txt
idna==3.7 # via anyio, email-validator, httpx, jsonschema, requests, -r requirements.txt
ifes-apt-tc-data-modeling==0.2.2 # via pynxtools-apm, -r requirements.txt
-igor2==0.5.2 # via pynxtools-xps, -r requirements.txt
+igor2==0.5.6 # via pynxtools-xps, -r requirements.txt
imageio==2.27.0 # via hyperspy, kikuchipy, nionswift, nionswift-io, nionui, scikit-image, -r requirements.txt
imagesize==1.4.1 # via sphinx, -r requirements.txt
importlib-metadata==7.1.0 # via build, dask, flask, hyperspy, jupyter-client, jupyter-lsp, jupyterhub, jupyterlab, jupyterlab-server, keyring, markdown, mkdocs, mkdocs-get-deps, nbconvert, pynxtools, sphinx, twine, -r requirements.txt, nomad-lab (pyproject.toml)
@@ -165,7 +165,7 @@ mako==1.3.5 # via alembic, -r requirements.txt
markdown==3.6 # via mkdocs, mkdocs-click, mkdocs-material, pymdown-extensions
markupsafe==2.1.5 # via jinja2, mako, mkdocs, nbconvert, werkzeug, -r requirements.txt, nomad-lab (pyproject.toml)
matid==2.0.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
-matplotlib==3.8.4 # via ase, asr, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, phonopy, pyfai, pymatgen, pyxem, radioactivedecay, -r requirements.txt
+matplotlib==3.9.0 # via ase, asr, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, phonopy, pyfai, pymatgen, pyxem, radioactivedecay, -r requirements.txt
matplotlib-inline==0.1.7 # via ipykernel, ipython, -r requirements.txt
matplotlib-scalebar==0.8.1 # via orix, -r requirements.txt
mda-xdrlib==0.2.0 # via pyedr, -r requirements.txt
@@ -201,10 +201,10 @@ nest-asyncio==1.6.0 # via ipykernel, -r requirements.txt
netcdf4==1.6.5 # via -r requirements.txt, nomad-lab (pyproject.toml)
networkx==2.6.3 # via matid, mdanalysis, pymatgen, radioactivedecay, scikit-image, -r requirements.txt, nomad-lab (pyproject.toml)
nh3==0.2.17 # via readme-renderer
-niondata==0.15.5 # via nionswift, nionswift-io, -r requirements.txt
-nionswift==0.16.8 # via pynxtools-em, -r requirements.txt
-nionswift-io==0.15.1 # via nionswift, -r requirements.txt
-nionui==0.6.11 # via nionswift, -r requirements.txt
+niondata==15.6.2 # via nionswift, nionswift-io, -r requirements.txt
+nionswift==16.10.0 # via pynxtools-em, -r requirements.txt
+nionswift-io==15.2.1 # via nionswift, -r requirements.txt
+nionui==7.0.3 # via nionswift, -r requirements.txt
nionutils==0.4.10 # via niondata, nionswift, nionswift-io, nionui, -r requirements.txt
notebook==7.1.3 # via jupyter, -r requirements.txt
notebook-shim==0.2.4 # via jupyterlab, notebook, -r requirements.txt
@@ -212,7 +212,7 @@ nptyping==1.4.4 # via -r requirements.txt, nomad-lab (pyproject.toml)
numba==0.59.1 # via diffsims, hyperspy, kikuchipy, orix, pyxem, sparse, -r requirements.txt
numcodecs==0.12.1 # via zarr, -r requirements.txt
numexpr==2.10.0 # via hyperspy, pyfai, pyxem, tables, -r requirements.txt
-numpy==1.22.4 # via ase, biopython, blosc2, cftime, contourpy, dask, diffsims, f90wrap, fabio, findiff, griddataformats, gsd, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pycifrw, pyedr, pyfai, pymatgen, pynxtools, pywavelets, pyxem, quippy-ase, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, xarray, xraydb, zarr, -r requirements.txt, nomad-lab (pyproject.toml)
+numpy==1.26.4 # via ase, biopython, blosc2, cftime, contourpy, dask, diffsims, f90wrap, fabio, findiff, griddataformats, gsd, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pycifrw, pyedr, pyfai, pymatgen, pynxtools, pywavelets, pyxem, quippy-ase, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, xarray, xraydb, zarr, -r requirements.txt, nomad-lab (pyproject.toml)
numpy-quaternion==2023.0.3 # via orix, -r requirements.txt
oauthenticator==15.1.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
oauthlib==3.2.2 # via jupyterhub, -r requirements.txt
@@ -260,7 +260,7 @@ pyedr==0.8.0 # via panedr, -r requirements.txt
pyfai==2024.5.0 # via pyxem, -r requirements.txt
pygments==2.18.0 # via devtools, ipython, jupyter-console, mkdocs-material, nbconvert, qtconsole, readme-renderer, sphinx, -r requirements.txt
pyjwt==2.6.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
-pymatgen==2023.9.25 # via asr, -r requirements.txt, nomad-lab (pyproject.toml)
+pymatgen==2024.5.31 # via asr, -r requirements.txt, nomad-lab (pyproject.toml)
pymdown-extensions==10.8.1 # via mkdocs-material
pymongo==4.6.3 # via mongoengine, optimade, -r requirements.txt, nomad-lab (pyproject.toml)
pynxtools==0.3.1 # via pynxtools-apm, pynxtools-ellips, pynxtools-em, pynxtools-mpes, pynxtools-stm, pynxtools-xps, pynxtools-xrd, -r requirements.txt, nomad-lab (pyproject.toml)
@@ -285,7 +285,7 @@ python-dateutil==2.9.0.post0 # via arrow, celery, elasticsearch-dsl, ghp-import
python-dotenv==1.0.1 # via uvicorn, -r requirements.txt
python-gitlab==2.10.1 # via nomad-lab (pyproject.toml)
python-json-logger==2.0.2 # via jupyter-events, jupyter-telemetry, -r requirements.txt, nomad-lab (pyproject.toml)
-python-keycloak==4.0.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
+python-keycloak==4.0.1 # via -r requirements.txt, nomad-lab (pyproject.toml)
python-logstash==0.4.6 # via -r requirements.txt, nomad-lab (pyproject.toml)
python-magic==0.4.24 # via -r requirements.txt, nomad-lab (pyproject.toml)
python-multipart==0.0.9 # via -r requirements.txt, nomad-lab (pyproject.toml)
@@ -388,9 +388,9 @@ websockets==12.0 # via uvicorn, -r requirements.txt
werkzeug==3.0.3 # via flask, -r requirements.txt
widgetsnbextension==4.0.11 # via ipywidgets, -r requirements.txt
wrapt==1.16.0 # via -r requirements.txt, nomad-lab (pyproject.toml)
-xarray==2023.12.0 # via pynxtools, pynxtools-mpes, pynxtools-xps, -r requirements.txt, nomad-lab (pyproject.toml)
+xarray==2024.3.0 # via pynxtools, pynxtools-mpes, pynxtools-xps, -r requirements.txt, nomad-lab (pyproject.toml)
xmltodict==0.13.0 # via ifes-apt-tc-data-modeling, pynxtools-em, -r requirements.txt
xraydb==4.5.4 # via pynxtools-em, -r requirements.txt
-zarr==2.17.1 # via hyperspy, -r requirements.txt
+zarr==2.18.2 # via hyperspy, -r requirements.txt
zipp==3.19.2 # via importlib-metadata, importlib-resources, -r requirements.txt
zipstream-new==1.1.5 # via -r requirements.txt, nomad-lab (pyproject.toml)
diff --git a/requirements.txt b/requirements.txt
index 8cae6447c15c40ad380f3169cd9bc0c29989c296..e051c2ab63732f755811e2edd362757e8610a5f2 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -10,7 +10,7 @@ argon2-cffi==23.1.0 # via jupyter-server
argon2-cffi-bindings==21.2.0 # via argon2-cffi
arrow==1.3.0 # via isoduration
asciitree==0.3.3 # via zarr
-ase==3.19.3 # via asr, ifes-apt-tc-data-modeling, matid, pynxtools, quippy-ase, nomad-lab (pyproject.toml)
+ase==3.22.1 # via asr, ifes-apt-tc-data-modeling, matid, pynxtools, quippy-ase, nomad-lab (pyproject.toml)
asgiref==3.8.1 # via nomad-lab (pyproject.toml)
asr==0.4.1 # via nomad-lab (pyproject.toml)
asteval==0.9.33 # via lmfit
@@ -44,7 +44,7 @@ cloudpickle==3.0.0 # via dask
comm==0.2.2 # via ipykernel, ipywidgets
commonmark==0.9.1 # via recommonmark
contourpy==1.2.1 # via matplotlib
-cryptography==42.0.7 # via jwcrypto, pyjwt, pyopenssl, rfc3161ng
+cryptography==42.0.8 # via jwcrypto, pyjwt, pyopenssl, rfc3161ng
cycler==0.12.1 # via matplotlib
dask==2024.5.2 # via hyperspy, kikuchipy, orix, pyxem, rosettasciio
debugpy==1.8.1 # via ipykernel
@@ -97,7 +97,7 @@ httpx==0.27.0 # via jupyterlab, nomad-lab (pyproject.toml)
hyperspy==1.7.5 # via kikuchipy, pyxem
idna==3.7 # via anyio, email-validator, httpx, jsonschema, requests
ifes-apt-tc-data-modeling==0.2.2 # via pynxtools-apm
-igor2==0.5.2 # via pynxtools-xps
+igor2==0.5.6 # via pynxtools-xps
imageio==2.27.0 # via hyperspy, kikuchipy, nionswift, nionswift-io, nionui, scikit-image
imagesize==1.4.1 # via sphinx
importlib-metadata==7.1.0 # via dask, flask, hyperspy, jupyter-client, jupyter-lsp, jupyterhub, jupyterlab, jupyterlab-server, nbconvert, pynxtools, sphinx, nomad-lab (pyproject.toml)
@@ -147,7 +147,7 @@ m2r==0.2.1 # via nomad-lab (pyproject.toml)
mako==1.3.5 # via alembic
markupsafe==2.1.5 # via jinja2, mako, nbconvert, werkzeug
matid==2.0.1 # via nomad-lab (pyproject.toml)
-matplotlib==3.8.4 # via ase, asr, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, phonopy, pyfai, pymatgen, pyxem, radioactivedecay
+matplotlib==3.9.0 # via ase, asr, diffsims, hyperspy, kikuchipy, matplotlib-scalebar, mdanalysis, orix, phonopy, pyfai, pymatgen, pyxem, radioactivedecay
matplotlib-inline==0.1.7 # via ipykernel, ipython
matplotlib-scalebar==0.8.1 # via orix
mda-xdrlib==0.2.0 # via pyedr
@@ -169,10 +169,10 @@ ndindex==1.8 # via blosc2
nest-asyncio==1.6.0 # via ipykernel
netcdf4==1.6.5 # via nomad-lab (pyproject.toml)
networkx==2.6.3 # via matid, mdanalysis, pymatgen, radioactivedecay, scikit-image, nomad-lab (pyproject.toml)
-niondata==0.15.5 # via nionswift, nionswift-io
-nionswift==0.16.8 # via pynxtools-em
-nionswift-io==0.15.1 # via nionswift
-nionui==0.6.11 # via nionswift
+niondata==15.6.2 # via nionswift, nionswift-io
+nionswift==16.10.0 # via pynxtools-em
+nionswift-io==15.2.1 # via nionswift
+nionui==7.0.3 # via nionswift
nionutils==0.4.10 # via niondata, nionswift, nionswift-io, nionui
notebook==7.1.3 # via jupyter
notebook-shim==0.2.4 # via jupyterlab, notebook
@@ -180,7 +180,7 @@ nptyping==1.4.4 # via nomad-lab (pyproject.toml)
numba==0.59.1 # via diffsims, hyperspy, kikuchipy, orix, pyxem, sparse
numcodecs==0.12.1 # via zarr
numexpr==2.10.0 # via hyperspy, pyfai, pyxem, tables
-numpy==1.22.4 # via ase, biopython, blosc2, cftime, contourpy, dask, diffsims, f90wrap, fabio, findiff, griddataformats, gsd, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pycifrw, pyedr, pyfai, pymatgen, pynxtools, pywavelets, pyxem, quippy-ase, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, xarray, xraydb, zarr, nomad-dos-fingerprints (dependencies/nomad-dos-fingerprints/pyproject.toml), nomad-lab (pyproject.toml)
+numpy==1.26.4 # via ase, biopython, blosc2, cftime, contourpy, dask, diffsims, f90wrap, fabio, findiff, griddataformats, gsd, h5grove, h5py, hyperspy, ifes-apt-tc-data-modeling, igor2, imageio, kikuchipy, lmfit, matid, matplotlib, mdanalysis, mrcfile, netcdf4, niondata, nionswift, nionswift-io, nionui, nptyping, numba, numcodecs, numexpr, numpy-quaternion, orix, pandas, phonopy, pycifrw, pyedr, pyfai, pymatgen, pynxtools, pywavelets, pyxem, quippy-ase, radioactivedecay, rdkit, rosettasciio, scikit-image, scikit-learn, scipy, silx, sparse, spglib, tables, tifffile, xarray, xraydb, zarr, nomad-dos-fingerprints (dependencies/nomad-dos-fingerprints/pyproject.toml), nomad-lab (pyproject.toml)
numpy-quaternion==2023.0.3 # via orix
oauthenticator==15.1.0 # via nomad-lab (pyproject.toml)
oauthlib==3.2.2 # via jupyterhub
@@ -223,7 +223,7 @@ pyedr==0.8.0 # via panedr
pyfai==2024.5.0 # via pyxem
pygments==2.18.0 # via ipython, jupyter-console, nbconvert, qtconsole, sphinx
pyjwt==2.6.0 # via nomad-lab (pyproject.toml)
-pymatgen==2023.9.25 # via asr, nomad-lab (pyproject.toml)
+pymatgen==2024.5.31 # via asr, nomad-lab (pyproject.toml)
pymongo==4.6.3 # via mongoengine, optimade, nomad-lab (pyproject.toml)
pynxtools==0.3.1 # via pynxtools-apm, pynxtools-ellips, pynxtools-em, pynxtools-mpes, pynxtools-stm, pynxtools-xps, pynxtools-xrd, nomad-lab (pyproject.toml)
pynxtools-apm==0.2 # via pynxtools
@@ -240,7 +240,7 @@ python-box==6.1.0 # via rosettasciio
python-dateutil==2.9.0.post0 # via arrow, celery, elasticsearch-dsl, hyperspy, ipyparallel, jupyter-client, jupyterhub, matplotlib, pandas, pybis, rfc3161ng, rosettasciio
python-dotenv==1.0.1 # via uvicorn
python-json-logger==2.0.2 # via jupyter-events, jupyter-telemetry, nomad-lab (pyproject.toml)
-python-keycloak==4.0.0 # via nomad-lab (pyproject.toml)
+python-keycloak==4.0.1 # via nomad-lab (pyproject.toml)
python-logstash==0.4.6 # via nomad-lab (pyproject.toml)
python-magic==0.4.24 # via nomad-lab (pyproject.toml)
python-multipart==0.0.9 # via nomad-lab (pyproject.toml)
@@ -331,9 +331,9 @@ websockets==12.0 # via uvicorn
werkzeug==3.0.3 # via flask
widgetsnbextension==4.0.11 # via ipywidgets
wrapt==1.16.0 # via nomad-lab (pyproject.toml)
-xarray==2023.12.0 # via pynxtools, pynxtools-mpes, pynxtools-xps, nomad-lab (pyproject.toml)
+xarray==2024.3.0 # via pynxtools, pynxtools-mpes, pynxtools-xps, nomad-lab (pyproject.toml)
xmltodict==0.13.0 # via ifes-apt-tc-data-modeling, pynxtools-em
xraydb==4.5.4 # via pynxtools-em
-zarr==2.17.1 # via hyperspy
+zarr==2.18.2 # via hyperspy
zipp==3.19.2 # via importlib-metadata, importlib-resources
zipstream-new==1.1.5 # via nomad-lab (pyproject.toml)
diff --git a/tests/app/v1/routers/test_systems.py b/tests/app/v1/routers/test_systems.py
index baaec11448deefef698e21703093714b58053c31..40beb917bac514fb283090be6d0ce436ac9e7118 100644
--- a/tests/app/v1/routers/test_systems.py
+++ b/tests/app/v1/routers/test_systems.py
@@ -38,7 +38,7 @@ from .common import assert_response, assert_browser_download_headers
def ase_atoms(content, format):
"""Creates an ase.Atoms object given given file contents and format."""
- format = {'pdb': 'proteindatabank'}.get(format, format)
+ format = {'pdb': 'proteindatabank', 'xyz': 'extxyz'}.get(format, format)
atoms = ase.io.read(StringIO(content), format=format)
return atoms
@@ -237,6 +237,8 @@ END
'cif',
"""# NOMAD ENTRY ID: systems_entry_1
data_CH
+_chemical_formula_structural CH
+_chemical_formula_sum "C1 H1"
_cell_length_a 5
_cell_length_b 5
_cell_length_c 5
@@ -244,24 +246,23 @@ _cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
-_symmetry_space_group_name_H-M "P 1"
-_symmetry_int_tables_number 1
+_space_group_name_H-M_alt "P 1"
+_space_group_IT_number 1
loop_
- _symmetry_equiv_pos_as_xyz
+ _space_group_symop_operation_xyz
'x, y, z'
loop_
+ _atom_site_type_symbol
_atom_site_label
- _atom_site_occupancy
+ _atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
- _atom_site_thermal_displace_type
- _atom_site_B_iso_or_equiv
- _atom_site_type_symbol
- C1 1.0000 0.00000 0.00000 0.00000 Biso 1.000 C
- H1 1.0000 0.20000 0.20000 0.20000 Biso 1.000 H
+ _atom_site_occupancy
+ C C1 1.0 0.00000 0.00000 0.00000 1.0000
+ H H1 1.0 0.20000 0.20000 0.20000 1.0000
""",
'CH.cif',
id='cif',
@@ -322,17 +323,18 @@ END
'cif',
"""# NOMAD ENTRY ID: systems_entry_1
data_NO
+_chemical_formula_structural NO
+_chemical_formula_sum "N1 O1"
loop_
+ _atom_site_type_symbol
_atom_site_label
- _atom_site_occupancy
+ _atom_site_symmetry_multiplicity
_atom_site_Cartn_x
_atom_site_Cartn_y
_atom_site_Cartn_z
- _atom_site_thermal_displace_type
- _atom_site_B_iso_or_equiv
- _atom_site_type_symbol
- N1 1.0000 0.00000 0.00000 0.00000 Biso 1.000 N
- O1 1.0000 1.00000 1.00000 1.00000 Biso 1.000 O
+ _atom_site_occupancy
+ N N1 1.0 0.00000 0.00000 0.00000 1.0000
+ O O1 1.0 1.00000 1.00000 1.00000 1.0000
""",
'NO.cif',
id='cif',