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Datasets:
RGPalgrave
/
topg-decoration-library

Tags:
materials-science
crystallography
crystal-structure-prediction
License:
Dataset card Data Studio Files
xet
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The dataset generation failed
Error code:   DatasetGenerationError
Exception:    CastError
Message:      Couldn't cast
net_id: string
kind: string
anion: string
ratio: string
dec_sg: int64
cn_signature: list<item: int64>
  child 0, item: int64
requested: list<item: struct<H: string, cs: int64, orbit_size: int64>>
  child 0, item: struct<H: string, cs: int64, orbit_size: int64>
      child 0, H: string
      child 1, cs: int64
      child 2, orbit_size: int64
cif: string
uid: string
net_uid: string
net_sg: int64
n_metals_prim: int64
to
{'net_id': Value('string'), 'kind': Value('string'), 'anion': Value('string'), 'ratio': Value('string'), 'dec_sg': Value('int64'), 'cn_signature': List(Value('int64')), 'requested': List({'H': Value('string'), 'cs': Value('int64'), 'orbit_size': Value('int64')}), 'cif': Value('string'), 'uid': Value('string')}
because column names don't match
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1827, in _prepare_split_single
                  for key, table in generator:
                                    ^^^^^^^^^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 613, in wrapped
                  for item in generator(*args, **kwargs):
                              ~~~~~~~~~^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 343, in _generate_tables
                  self._cast_table(pa_table, json_field_paths=json_field_paths),
                  ~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/packaged_modules/json/json.py", line 132, in _cast_table
                  pa_table = table_cast(pa_table, self.info.features.arrow_schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2378, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/usr/local/lib/python3.14/site-packages/datasets/table.py", line 2306, in cast_table_to_schema
                  raise CastError(
                  ...<3 lines>...
                  )
              datasets.table.CastError: Couldn't cast
              net_id: string
              kind: string
              anion: string
              ratio: string
              dec_sg: int64
              cn_signature: list<item: int64>
                child 0, item: int64
              requested: list<item: struct<H: string, cs: int64, orbit_size: int64>>
                child 0, item: struct<H: string, cs: int64, orbit_size: int64>
                    child 0, H: string
                    child 1, cs: int64
                    child 2, orbit_size: int64
              cif: string
              uid: string
              net_uid: string
              net_sg: int64
              n_metals_prim: int64
              to
              {'net_id': Value('string'), 'kind': Value('string'), 'anion': Value('string'), 'ratio': Value('string'), 'dec_sg': Value('int64'), 'cn_signature': List(Value('int64')), 'requested': List({'H': Value('string'), 'cs': Value('int64'), 'orbit_size': Value('int64')}), 'cif': Value('string'), 'uid': Value('string')}
              because column names don't match
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1369, in compute_config_parquet_and_info_response
                  parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet(
                                                                        ~~~~~~~~~~~~~~~~~~~~~~~~~^
                      builder, max_dataset_size_bytes=max_dataset_size_bytes
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  )
                  ^
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 948, in stream_convert_to_parquet
                  builder._prepare_split(split_generator=splits_generators[split], file_format="parquet")
                  ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1694, in _prepare_split
                  for job_id, done, content in self._prepare_split_single(
                                               ~~~~~~~~~~~~~~~~~~~~~~~~~~^
                      gen_kwargs=gen_kwargs, job_id=job_id, **_prepare_split_args
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                  ):
                  ^
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1880, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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net_id
string
kind
string
anion
string
ratio
string
dec_sg
int64
cn_signature
list
requested
list
cif
string
uid
string
1m_775_1
1m
O
1:2
123
[ 8, 8 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
f2f12810edc051d6
1m_775_1
1m
O
1:2
123
[ 4, 4 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
d8a6d71b0094ac5d
1m_775_1
1m
O
1:2
47
[ 4, 4 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
4cf3025fec46dfc8
1m_775_1
1m
O
1:2
123
[ 2, 2 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
03b8da5daaa18953
1m_775_1
1m
O
2:3
65
[ 6, 6 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
b9dddfb653442961
1m_775_1
1m
O
2:3
65
[ 3, 3 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
7c654f35f0571b5d
1m_775_1
1m
O
2:3
65
[ 2, 2 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
f248c9454bc8cde1
1m_775_1
1m
O
1:3
123
[ 8, 8 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
9b533128a37085dc
1m_775_1
1m
O
1:3
123
[ 8, 8 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
657f3a6fa13c34f1
1m_775_1
1m
O
1:3
123
[ 4, 4 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
f0e8d83c5b7e5d03
1m_775_1
1m
O
1:3
123
[ 4, 4 ]
[ { "H": "4/m", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.57708182 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
ff4ee3b9e6415bda
1m_1056_2
1m
O
1:2
123
[ 8, 8 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
25538c4f7407e0d1
1m_1056_2
1m
O
1:2
123
[ 4, 4 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
438ecee5fcd57bbb
1m_1056_2
1m
O
1:2
123
[ 12, 12 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
e8d07b710400b246
1m_1056_2
1m
O
1:2
123
[ 2, 2 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
4b8f5119056812d1
1m_1056_2
1m
O
2:3
65
[ 6, 6 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
4f5cf228011ad09d
1m_1056_2
1m
O
2:3
65
[ 3, 3 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
ac2795d07371d0ce
1m_1056_2
1m
O
1:3
123
[ 12, 12 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
c51b10632da921fb
1m_1056_2
1m
O
1:3
123
[ 6, 6 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
ec3870f96669cc11
1m_1056_2
1m
O
1:3
123
[ 4, 4 ]
[ { "H": "m", "cs": 6, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.72635698 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
10c2197727f59c96
1m_271_0
1m
O
1:2
191
[ 6, 6 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
52e222834678141a
1m_271_0
1m
O
1:2
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
ed05f6ccbe454940
1m_271_0
1m
O
1:2
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
1493c6d261785325
1m_271_0
1m
O
2:3
191
[ 6, 6 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
c5d0d698765e39c1
1m_271_0
1m
O
2:3
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
299e7048ee380591
1m_271_0
1m
O
2:3
191
[ 2, 2 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
e2f27b6bd7e92330
1m_271_0
1m
O
2:3
191
[ 2, 2 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
b58f8fa06f087305
1m_271_0
1m
O
1:3
191
[ 6, 6 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
74994095f7959983
1m_271_0
1m
O
1:3
191
[ 5, 5 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
a646cbfcb2a6ee22
1m_271_0
1m
O
1:3
191
[ 5, 5 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
54ecb6b58298fe3d
1m_271_0
1m
O
1:3
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 8, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.42117337 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
6f51c6de84a908b4
1m_1116_1
1m
O
1:2
10
[ 8, 8 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
b6e79c4c9ce97633
1m_1116_1
1m
O
1:2
10
[ 4, 4 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
007831d6b5b3f270
1m_1116_1
1m
O
1:2
10
[ 4, 4 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
2cf2e349659241a6
1m_1116_1
1m
O
1:2
10
[ 4, 4 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
f5ff2f1955e5231f
1m_1116_1
1m
O
2:3
6
[ 6, 6 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
f04595a1b9ae8410
1m_1116_1
1m
O
2:3
6
[ 3, 3 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
bb4e3d090c947769
1m_1116_1
1m
O
2:3
6
[ 3, 3 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
348a2af09da04b0a
1m_1116_1
1m
O
2:3
6
[ 3, 3 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
dee0ddbb7c3b4c82
1m_1116_1
1m
O
1:3
10
[ 6, 6 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
f6e5429e8374415e
1m_1116_1
1m
O
1:3
10
[ 6, 6 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
908f07f01fb0635f
1m_1116_1
1m
O
1:3
10
[ 6, 6 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
3ee220120bc1ebbf
1m_1116_1
1m
O
1:3
10
[ 4, 4 ]
[ { "H": "1", "cs": 2, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 7.72130499 _cell_length_c 8.76731254 _cell_angle_alpha 90.00000000 _cell_angle_beta 80.12695312 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
24dfe96a2b1de387
1m_124_1
1m
O
1:2
191
[ 8, 8, 8 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
8cca072e67333e53
1m_124_1
1m
O
1:2
191
[ 4, 4, 4 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
e84885a282ffd2e9
1m_124_1
1m
O
1:2
191
[ 4, 4, 4 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
4fa326d22cb7ef82
1m_124_1
1m
O
1:2
191
[ 4, 4, 4 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
898f8fd3f40347e0
1m_124_1
1m
O
1:3
191
[ 6, 6, 6 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
8ca5040904bc7c1f
1m_124_1
1m
O
1:3
191
[ 4, 4, 4 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
5c3a3144f38854ff
1m_124_1
1m
O
1:3
191
[ 4, 4, 4 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 3 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 2.59160980 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
ad1c40a58817e530
1m_240_0
1m
O
1:2
191
[ 6, 6 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
722855d8c7ab7977
1m_240_0
1m
O
1:2
191
[ 12, 12 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
61d9e69e68c3254f
1m_240_0
1m
O
1:2
66
[ 8, 8 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
977543bbad89a3f4
1m_240_0
1m
O
1:2
65
[ 8, 8 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
b07c805960fc172d
1m_240_0
1m
O
2:3
187
[ 3, 6 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
858746c3b616c56b
1m_240_0
1m
O
2:3
65
[ 6, 6 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
7f64cc6eaaf1ba27
1m_240_0
1m
O
2:3
10
[ 6, 6 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
fb2817c1b78d123e
1m_240_0
1m
O
1:3
191
[ 8, 8 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
ddd17e106181dc2b
1m_240_0
1m
O
1:3
191
[ 6, 6 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
12fe4bcdecf9c6e7
1m_240_0
1m
O
1:3
191
[ 12, 12 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
460a89a836709dbb
1m_240_0
1m
O
1:3
191
[ 2, 2 ]
[ { "H": "622", "cs": 12, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 11.05229393 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
fbb8ed66d9a53088
1m_241_0
1m
O
2:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 2, "orbit_size": 4 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 7.18523055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
02a08323796799d8
1m_241_0
1m
O
2:3
191
[ 12, 12, 12, 12 ]
[ { "H": "6", "cs": 2, "orbit_size": 4 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 7.18523055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
f07839b796efc427
1m_241_0
1m
O
1:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 2, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 7.18523055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
76e2ba4f354b3c34
1m_241_0
1m
O
1:3
191
[ 12, 12, 12, 12 ]
[ { "H": "6", "cs": 2, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 7.18523055 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
264725ed9b134352
1m_258_1
1m
O
1:2
191
[ 6, 6 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
72117a5d35cc4ae0
1m_258_1
1m
O
1:2
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
bc9328006c2baad5
1m_258_1
1m
O
1:2
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
0805da627f73033b
1m_258_1
1m
O
2:3
191
[ 6, 6 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
b480b71f1e970b94
1m_258_1
1m
O
2:3
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
10d73eb09492c615
1m_258_1
1m
O
2:3
191
[ 2, 2 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
ac08b435a8b3f9e7
1m_258_1
1m
O
2:3
191
[ 2, 2 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
d13b33d04505e980
1m_258_1
1m
O
1:3
191
[ 12, 12 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
48486e8406acf99d
1m_258_1
1m
O
1:3
191
[ 5, 5 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
2b78503f9b97ecf1
1m_258_1
1m
O
1:3
191
[ 5, 5 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
7c8464c70021a264
1m_258_1
1m
O
1:3
191
[ 3, 3 ]
[ { "H": "6mm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 3.38672982 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
c204a40eccf3529c
1m_245_2
1m
O
1:2
191
[ 12, 12, 12, 12 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
581471b459263a85
1m_245_2
1m
O
1:2
191
[ 12, 12, 12, 12 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
e6bbd92e71cab5ff
1m_245_2
1m
O
2:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
105747322f1652f2
1m_245_2
1m
O
2:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ...
2a130bd0707d2cd8
1m_245_2
1m
O
1:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
4b4e56ea3538d479
1m_245_2
1m
O
1:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
8f305deb7e04aeb5
1m_245_2
1m
O
1:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
03b515e78c574b22
1m_245_2
1m
O
1:3
191
[ 6, 6, 6, 6 ]
[ { "H": "6", "cs": 4, "orbit_size": 4 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 5.00000000 _cell_length_c 8.07647694 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
422d43ded88f5249
1m_978_0
1m
O
1:2
191
[ 12, 12 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
b0f8d1260bb14df6
1m_978_0
1m
O
1:2
191
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
956d9ab2235a7c00
1m_978_0
1m
O
1:2
65
[ 8, 8 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
56d4d4ea0001dc37
1m_978_0
1m
O
1:2
65
[ 4, 4 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
e25f369c70dd803f
1m_978_0
1m
O
2:3
6
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
07b726723dc7fa7b
1m_978_0
1m
O
2:3
6
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
d6dc78be8e22649c
1m_978_0
1m
O
2:3
6
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
1cf732ec22278e3c
1m_978_0
1m
O
1:3
191
[ 12, 12 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
4e45ea562a2909db
1m_978_0
1m
O
1:3
191
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
d440e317f05a4eea
1m_978_0
1m
O
1:3
65
[ 4, 4 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
8e235864d8489b7f
1m_978_0
1m
O
1:3
65
[ 6, 6 ]
[ { "H": "2/m", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88247286 _cell_length_b 8.45669106 _cell_length_c 3.14805470 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
07ec1d768bd87cd5
1m_186_7
1m
O
1:2
47
[ 3, 3 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 2.77558652 _cell_length_c 8.64982087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
2a376080ed354619
1m_186_7
1m
O
1:2
47
[ 2, 2 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 2.77558652 _cell_length_c 8.64982087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
64acd8c52b172d13
1m_186_7
1m
O
1:2
47
[ 3, 3 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 2.77558652 _cell_length_c 8.64982087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
fed6fbb5412fc216
1m_186_7
1m
O
1:2
47
[ 2, 2 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_NaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 2.77558652 _cell_length_c 8.64982087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na...
69b6b5e2b3fdc1ab
1m_186_7
1m
O
2:3
47
[ 6, 6 ]
[ { "H": "6/mmm", "cs": 4, "orbit_size": 2 } ]
# generated using pymatgen data_Na2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00000000 _cell_length_b 2.77558652 _cell_length_c 8.64982087 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural N...
e24651b328d63d56
End of preview.

TopG anion-decoration library (chemistry-free geometric frameworks)

Chemistry-free crystal frameworks produced by decorating TopG neural cation-net skeletons with a placeholder anion at their interstitial (Voronoi) holes, filtered to those where every metal site has a realistic coordination.

High-multiplicity revision (this update)

The earlier catalogue was generated over a query grid that swept all 32 crystallographic point groups as site symmetries but capped orbit multiplicities at 8. Conventional cubic Wyckoff multiplicities run 4/8/16/24/32/48, so every structure type needing a site of multiplicity >= 16 -- spinel (16d), pyrochlore (16d+16c), garnet (24c+16a+24d) -- was structurally unrequestable rather than merely rare. The library was 0.92% cubic as a property of the query grid, not of crystal space.

A targeted regeneration at the correct conventional-cell multiplicities added 16,572 frameworks:

before now
frameworks 146,317 166,502
cubic (SG >= 195) 1,342 (0.92%) 15,848 (9.5%)
Fd-3m (spinel / pyrochlore) 0 722

Caveats, stated because they affect how the data should be used:

  • Coverage is repaired but quality is not improved. Cubic frameworks score worse on Pauling-2 than the rest (median spread 1.000 vs 0.500; 36% contain an anion bonded to no cation, vs 27%). Spinel's exact p2_spread = 0 is arithmetic specific to its coordination/ratio combination, not a consequence of cubic symmetry.
  • Decoration of the new nets was stopped at 2,600 of 10,668 nets (80% through the cubic, small-cell priority bucket), so cubic coverage is not exhaustive.
  • Ia-3d (garnet) and R-3c decorate only rarely: their primitive cells are near the decorator's practical ceiling and most attempts time out.
  • Structure types whose cation Wyckoff sites carry free parameters (olivine, corundum, bixbyite, quartz, K2NiF4) cannot be targeted by a (site symmetry, multiplicity) request at all -- such a request names a continuous family, not a structure. Only symmetry-fixed types are reachable.
  • CS for the new nets is computed from the decorated structure's own metal sublattice rather than read from the net catalogue; cs_source records which per site.

Deduplicated in this revision

Earlier revisions contained ~65% byte-identical duplicate structures: the orbit-subset enumeration revisits equivalent choices within a run, and later per-ratio expansion runs regenerated combinations already present. Row counts therefore overstated unique content by ~2.9x, which distorted any density or frequency computed from the files.

Every record now carries a uid (sha1 of the CIF, 16 hex chars) and each file is deduplicated on it. Use uid to join across files -- (net_id, ratio, n_atoms) is NOT unique and collides up to 64-fold.

Chemistry-free viability screens (screens.jsonl, new)

Three independent screens computed with no element identity, no radius tables and no force field. Charges come from stoichiometry alone (q(X) = -1, q(M) = +N_X/N_M), which is neutral by construction and reduces to the textbook Madelung constant for a binary (validated exactly against NaCl 1.74756, CsCl 1.76267, zincblende 1.63806, fluorite 5.03878).

field meaning
p2_spread Pauling-2: spread of bond-strength sums over anions. 0 = every anion exactly charge-balanced
n_anion_unbonded anions bonded to no cation
mm_ratio d(M-M)min / d(M-X)min. 1.155 = CsCl face-sharing floor; below 1.0 cations are closer to each other than to any anion
worst_cation_eq worst cation reduced Madelung site energy (negative = stabilised)
madelung_per_fu Madelung constant per formula unit, referenced to d(M-X)min

The screens are pairwise near-independent (Spearman |rho| <= 0.33) and reject ~70% of the frameworks that geometric gates alone accept, so they are not cosmetic. Note p2_spread is computed with all metals at the same charge: a large spread can mean the framework demands charge ordering rather than that it is impossible.

All values are scale-free (reduced by each structure's own nearest M-X distance), since the library has no absolute length scale.

Contents

file rows what
library_1m.jsonl 38,240 single-metal frameworks (metal counts 1–8, ratios 1:1/2:1/1:2/2:3/1:3)
library_2m3m.jsonl 141,617 2- and 3-metal frameworks (ratios 1:1/1:2/2:3/1:3)
shape_index_1m.jsonl 38,240 per-metal-site coordination + polyhedron-shape classification (1m)
shape_index_2m3m.jsonl 141,617 per-metal-site classification (2m/3m)

library_*.jsonl (one framework per line)

net_id, kind (1m/2m/3m), ratio (total-metal : anion), dec_sg (space group), cn_signature (anion coordination number per metal atom), requested (net H/CS/orbit), cif (the decorated structure).

shape_index_*.jsonl (one framework per line; CIF stripped)

net_id, kind, ratio, dec_sg, natoms, and sites: for each distinct metal site, its element (placeholder), mult, cn, shape (nearest regular polyhedron: linear/trigonal/tetrahedron/square-planar/octahedron/cube/cuboctahedron), av (bond-angle variance vs that ideal, deg²), regular (av < 25).

IMPORTANT caveats — this is a GEOMETRIC library, not real compounds

  • Chemistry-free: the anion ("O") is a geometric placeholder; the metal labels are the net's placeholders, not a real composition. Real elements/oxidation states are assigned downstream. The two ratio axes give the stoichiometric template only: metal:metal (from the net's site multiplicities) × total-metal:anion (the ratio field).
  • Unrelaxed: raw geometry on the TopG lattice metric. The coordination topology is real; bond lengths are not physical until relaxed (e.g. with an MLIP such as CHGNet).
  • Same-shape metal sites therefore come out equal-sized (ratio exactly 1); size differentiation (e.g. trirutile-type) requires real chemistry + relaxation.

Notable structure

  • oct + cuboctahedron site pairs reproduce the ideal perovskite A–O/B–O ratio = √2 (129 such 2m/3m frameworks; plus 21 double-perovskite-like 2·oct + cuboctahedron).
  • Regular tetrahedra are rare; square-planar and octahedral coordination dominate.

Generated by the csp-pipeline project (github.com/rgpalgrave/csp-pipeline).

master_index_*.jsonl — the consolidated, analysis-ready form (RECOMMENDED)

One line per framework with every descriptor joined in place (no CIF; join to library_*.jsonl by net_id+ratio for geometry). Fields:

net_id, kind, ratio (total-metal:anion), metal_metal_ratio (A:B[:C]), n_metals, n_atoms, dec_sg, anion_cn_min, physicality, and sites[] per distinct metal site:

  • element, mult — placeholder species and its multiplicity
  • true_H — site point symmetry (Hermann-Mauguin) in the cation net
  • CS — metal-metal coordination sequence (neighbours in shells 1-4)
  • cn — anion coordination number
  • shape — nearest regular polyhedron; av — bond-angle variance vs that ideal (deg^2); regular — av < 25
  • KS — connectivity sequence: anions shared with each metal in shells 1-4 (1 = corner-sharing, 2 = edge, 3 = face)

Example one-pass queries: regular corner-sharing octahedra = sites with shape=="octahedron" and regular and KS[0]==1; perovskite frameworks = 2m records whose site shapes are {octahedron, cuboctahedron}, both regular.

QUALITY GATE: the physicality field — read this before analysing

Decorating cation nets geometrically can produce frameworks in which every metal is 2-coordinate (linear). Those are 1D chains, not solids — unless the ANION is well coordinated, which is the real cuprite (Cu2O) case (linear Cu + 4-coordinate O = genuine 3D structure). We therefore classify on both sublattices:

physicality criterion count note
normal at least one non-linear metal site 157,645 (88%) use these
chain_like all metals linear AND anion_cn_min <= 2 19,047 (11%) exclude — 1D chains
cuprite_like all metals linear AND anion_cn_min >= 3 3,165 (2%) physical (Cu2O/Ag2O family, mostly ratio 2:1)

chain_like frameworks generate a spurious "ratio 2" line in bond-length-ratio analyses (92% of it is linear<linear) and pass every shape filter because a collapsed chain is perfectly linear (angle variance 0). Filtering on shape or regularity alone will NOT remove them. Note they contain no octahedra/tetrahedra, so polyhedron statistics are unaffected.
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