Dataset Preview
The full dataset viewer is not available (click to read why). Only showing a preview of the rows.
The dataset generation failed
Error code: DatasetGenerationError
Exception: CastError
Message: Couldn't cast
uid: string
par: string
net: string
mmr: string
mx: string
sg: int64
mm: double
na: int64
phys: string
acn: int64
r: double
sites: list<item: struct<el: string, cn: int64, av_shape: string, av: double, ks0: int64, ls: int64, cs: st (... 112 chars omitted)
child 0, item: struct<el: string, cn: int64, av_shape: string, av: double, ks0: int64, ls: int64, cs: string, cb: s (... 100 chars omitted)
child 0, el: string
child 1, cn: int64
child 2, av_shape: string
child 3, av: double
child 4, ks0: int64
child 5, ls: int64
child 6, cs: string
child 7, cb: string
child 8, cv: double
child 9, cm: double
child 10, CS: list<item: int64>
child 0, item: int64
child 11, KS: list<item: int64>
child 0, item: int64
child 12, H: string
child 13, mult: int64
to
{'uid': Value('string'), 'sites': List({'cn': Value('int64'), 'csm_shape': Value('string'), 'csm': Value('float64'), 'csm_margin': Value('float64'), 'bin': Value('string'), 'el': 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
uid: string
par: string
net: string
mmr: string
mx: string
sg: int64
mm: double
na: int64
phys: string
acn: int64
r: double
sites: list<item: struct<el: string, cn: int64, av_shape: string, av: double, ks0: int64, ls: int64, cs: st (... 112 chars omitted)
child 0, item: struct<el: string, cn: int64, av_shape: string, av: double, ks0: int64, ls: int64, cs: string, cb: s (... 100 chars omitted)
child 0, el: string
child 1, cn: int64
child 2, av_shape: string
child 3, av: double
child 4, ks0: int64
child 5, ls: int64
child 6, cs: string
child 7, cb: string
child 8, cv: double
child 9, cm: double
child 10, CS: list<item: int64>
child 0, item: int64
child 11, KS: list<item: int64>
child 0, item: int64
child 12, H: string
child 13, mult: int64
to
{'uid': Value('string'), 'sites': List({'cn': Value('int64'), 'csm_shape': Value('string'), 'csm': Value('float64'), 'csm_margin': Value('float64'), 'bin': Value('string'), 'el': 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 datasetNeed help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.
uid string | sites list |
|---|---|
94c5cbe7ef71bfe3 | [
{
"cn": 8,
"csm_shape": "SBT:8",
"csm": 3.885,
"csm_margin": 1.141,
"bin": "ambiguous",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.01... |
3422ce11ccc1cf43 | [
{
"cn": 8,
"csm_shape": "C:8",
"csm": 1.377,
"csm_margin": 5.484,
"bin": "cube",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 3.289,
"csm_margin": 5.343,
"bin": "cube",
"el": "Ca"
}
] |
7b8d18dcfb3bf4b1 | [
{
"cn": 6,
"csm_shape": "PP:6",
"csm": 28.752,
"csm_margin": 5.656,
"bin": "irregular",
"el": "Na"
}
] |
065d5d538d922620 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 33.347,
"csm_margin": 6.028,
"bin": "irregular",
"el": "Na"
}
] |
4546fa8451b3a112 | [
{
"cn": 6,
"csm_shape": "PP:6",
"csm": 28.752,
"csm_margin": 5.656,
"bin": "irregular",
"el": "Na"
}
] |
4984627180fc75a9 | [
{
"cn": 2,
"csm_shape": "A:2",
"csm": 0.297,
"csm_margin": 13.207,
"bin": "bent",
"el": "Na"
},
{
"cn": 10,
"csm_shape": "BS_1:10",
"csm": 7.242,
"csm_margin": 0.92,
"bin": "ambiguous",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 3.392,
... |
22c4df2ecc36ada0 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.471,
"csm_margin": 3.211,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "A:2",
"csm": 6.782,
"csm_margin": 23.73,
"bin": "bent",
"el": "Ca"
}
] |
7816b8f81ee3a1dd | [
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 3.694,
"csm_margin": 4.289,
"bin": "bicapped-octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 2.743,
"csm_margin": 3.137,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
... |
7b9ca43e98f3121a | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 0.015,
"csm_margin": 3.202,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 1... |
605a42298870178e | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.066,
"csm_margin": 3.224,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 0.272,
"csm_margin": 4.826,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 0... |
5d72f171a5cff651 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 0.41,
"csm_margin": 5.417,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 0.... |
273d8a117f783a0a | [
{
"cn": 2,
"csm_shape": "A:2",
"csm": 3.612,
"csm_margin": 20.473,
"bin": "bent",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin":... |
c09f6d0c18a3f7b3 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.851,
"csm_margin": 14.262,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 2.703,
"csm_margin": 3.139,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 10,
"csm_shape": "BS_1:10",
"csm":... |
3ca9efffa9b7ad88 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 2.546,
"csm_margin": 14.621,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.917,
"csm_margin": 3.164,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
... |
b4756eb81ff1a1cd | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.278,
"csm_margin": 14.664,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.917,
"csm_margin": 3.164,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 10,
"csm_shape": "BS_1:10",
"csm":... |
6bf91e9c7d1b3558 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.833,
"csm_margin": 15.092,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 0.8... |
f5183d10e065de94 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.545,
"csm_margin": 15.092,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 1.5... |
6dab5cc115375a97 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22... |
ba55fe54b9ef5f85 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.046,
"csm_margin": 16.385,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.066,
"csm_margin": 3.224,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 0.... |
11eae47fc961923e | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.412,
"csm_margin": 16.329,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 1.... |
99b3b8f4f26b277a | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.806,
"csm_margin": 15.447,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.643,
"csm_margin": 3.205,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 1.... |
ff5048d8fc2ee8ca | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 2.09,
"csm_margin": 14.756,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 2.09... |
3d9fa9e9dc4051d2 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.767,
"csm_margin": 15.069,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 1.7... |
105aaaaa8137623c | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.917,
"csm_margin": 3.164,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 10,
"csm_shape": "BS_1:10",
"csm": 1.106,
... |
f788d7fdd4daa63d | [
{
"cn": 5,
"csm_shape": "S:5",
"csm": 5.476,
"csm_margin": 5.997,
"bin": "square-pyramid",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 4.993,
"csm_margin": 10.366,
"bin": "trigonal-prism",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm":... |
0680f09258aeeca1 | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.165,
"csm_margin": 5.301,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_2:8",
"csm": 7.324,
"csm_margin": 2.086,
"bin": "bicapped-octahedron",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm... |
beebe440a8d90c08 | [
{
"cn": 3,
"csm_shape": null,
"csm": null,
"csm_margin": null,
"bin": "cn_unavailable",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "TBT:8",
"csm": 9.724,
"csm_margin": 7.175,
"bin": "bicapped-prism",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 1... |
7e0dfe34db785d2f | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 6,
"csm_shape": null,
"csm": null,
"csm_margin": null,
"bin": "cn_unavailable",
"el": "Ca"
},
{
"cn": 12,
"csm_shape": "HP:12",
"csm": 5.549,
"csm... |
967006d189a0379d | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SS:4",
"csm": 2.687,
"csm_margin": 5.651,
"bin": "seesaw",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "BO_3:8",
"csm": 14.8,
"csm_marg... |
7a35c45e6d0c617a | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "PP:6",
"csm": 28.546,
"csm_margin": 4.801,
"bin": "irregular",
"el": "Ca"
}
] |
011fbe39fef8d0c8 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "PP:6",
"csm": 28.752,
"csm_margin": 5.656,
"bin": "irregular",
"el": "Ca"
}
] |
f006d9b662214cd5 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 2.791,
"csm_margin": 3.136,
"bin": "square-planar",
"el": "Ca"
}
] |
29f38dcb52e06bfc | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.564,
"csm_margin": 3.966,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "T:4",
"csm": 7.515,
"csm_margin": 4.953,
"bin": "tetrahedron",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 2.403,
... |
74dddc886830df59 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.069,
"csm_margin": 3.224,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_marg... |
c64b6c157312e7e4 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.002,
"csm_margin": 3.226,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 5.644,
"csm_margin": 11.975,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
... |
a266f615f9257f57 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.399,
"csm_margin": 3.181,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 5.13,
"csm_margin": 10.194,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
... |
ab64dd25dbc37209 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.878,
"csm_margin": 2.743,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 8.79,
"csm_... |
5f0d40e8710dbf11 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.936,
"csm_margin": 4.287,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 8.567,
"csm... |
cd6fdfda03f2e301 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.2,
"csm_margin": 3.761,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 8.59... |
df241dafadf043ef | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.19,
"csm_margin": 2.92,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 8.88... |
bb3b5d1bae4dd6de | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 12.27,
"csm_margin": 7.731,
"bin": "irregular",
"el": "Ca"
}
] |
1da209dcb19e9da7 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 12.299,
"csm_margin": 8.527,
"bin": "irregular",
"el": "Ca"
}
] |
3d08d43935bec71f | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.378,
"csm_margin": 13.079,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.695,
"csm_margin": 5.355,
"bin": "T-shaped",
"el": "Ca"
}
] |
0341f10745591a82 | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 0.012,
"csm_margin": 9.868,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 0.012,
"csm_margin": 9.179,
"bin": "T-shaped",
"el": "Ca"
}
] |
0783b16e0a3ec4a0 | [
{
"cn": 8,
"csm_shape": "C:8",
"csm": 3.275,
"csm_margin": 2.742,
"bin": "cube",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 3.797,
"csm_margin": 5.078,
"bin": "cuboctahedron",
"el": "Ca"
}
] |
cef8e6298dfa32d8 | [
{
"cn": 8,
"csm_shape": "C:8",
"csm": 4.112,
"csm_margin": 2.815,
"bin": "cube",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 3.153,
"csm_margin": 5.112,
"bin": "cuboctahedron",
"el": "Ca"
}
] |
9fd524d9f42defcc | [
{
"cn": 8,
"csm_shape": "C:8",
"csm": 2.427,
"csm_margin": 5.266,
"bin": "cube",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 0.029,
"csm_margin": 5.277,
"bin": "cuboctahedron",
"el": "Ca"
}
] |
93937784d886ec97 | [
{
"cn": 8,
"csm_shape": "C:8",
"csm": 0.834,
"csm_margin": 4.006,
"bin": "cube",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "C:12",
"csm": 3.493,
"csm_margin": 5.094,
"bin": "cuboctahedron",
"el": "Ca"
}
] |
b62e7ceffbab606d | [
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 9.97,
"csm_margin": 4.099,
"bin": "bicapped-octahedron",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.467,
"csm_margin": 3.211,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"... |
ef89d0e45dd01084 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 7.268,
"csm_margin": 2.991,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 2.429,
"csm_margin": 3.147,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 2.... |
4ad5f97bfaebe221 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 3.622,
"csm_margin": 3.109,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 14.253,
"csm_margin": 8.651,
"bin": "irregular",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 3.243... |
07cdf96080f1df1f | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 7.268,
"csm_margin": 2.991,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 11.9,
"csm_margin": 10.437,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 4.168... |
7a5f070263f57bfb | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 7.268,
"csm_margin": 2.991,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 13.014,
"csm_margin": 9.606,
"bin": "irregular",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 7.805... |
a9953548360f3322 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.934,
"csm_margin": 3.196,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 1.287,
"csm_margin": 8.879,
"bin": "bicapped-octahedron",
"el": "Ca"
}
] |
6475b046666388d3 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 1.266,
"csm_margin": 5.512,
"bin": "bicapped-octahedron",
"el": "Ca"
}
] |
70b2c2545d57e7be | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 0.491,
"csm_margin": 8.535,
"bin": "bicapped-octahedron",
"el": "Ca"
}
] |
d4880a635f2528a8 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.008,
"csm_margin": 16.735,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.008,
"csm_margin": 16.735,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0,
... |
9ec7df8517f218c8 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.009,
"csm_margin": 3.226,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.009,
"csm_margin": 3.226,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.... |
c96e49044f95635d | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.198,
"csm_margin": 3.219,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.198,
"csm_margin": 3.219,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.... |
9cb7789dd925325e | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0,
"csm_margin": 3.226,
... |
5a3c09d484e5df1e | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 4.138,
"csm_margin": 10.69,
"bin": "trigonal-prism",
"el": "Na"
}
] |
e451e833328e9e72 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 6.3,
"csm_margin": 12.947,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_2:8",
"csm": 8.561,
"csm_margin": 1.152,
"bin": "ambiguous",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 3.112,
... |
349ccbf18b3217eb | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 5.48,
"csm_margin": 13.829,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 10,
"csm_shape": "BS_2:10",
"csm": 3.288,
"csm_margin": 5.073,
"bin": "bicapped-prism",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm":... |
33690897d8785663 | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 5.274,
"csm_margin": 14.22,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "AC:12",
"csm": 1.304,
"csm_margin": 6.757,
"bin": "anticuboctahedron",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm"... |
ebafdec98ffddb8b | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.235,
"csm_margin": 16.36,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.235,
"csm_margin": 16.36,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 14,
"csm_shape": null,
"csm": null,
... |
5ae9e7184bb3bd7a | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.531,
"csm_margin": 15.297,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.531,
"csm_margin": 15.297,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
... |
32b94469bd28ad7e | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.94... |
4ffb72808168dfa4 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.07... |
b64b5ba51846ebec | [
{
"cn": 8,
"csm_shape": "HB:8",
"csm": 2.676,
"csm_margin": 5.353,
"bin": "hexagonal-bipyramid",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.591,
"csm_margin": 15.59,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm"... |
ab9d5ab759f8c36b | [
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.622,
"csm_margin": 16.468,
"bin": "octahedron",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.622,
"csm_margin": 16.468,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.712,... |
5eb29669cdd30ad2 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 14,
"csm_shape": null,
"csm": nu... |
1ed08566dad07c7b | [
{
"cn": 8,
"csm_shape": "HB:8",
"csm": 2.29,
"csm_margin": 5.896,
"bin": "hexagonal-bipyramid",
"el": "Na"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 2.06,
"csm_margin": 15.036,
"bin": "octahedron",
"el": "Ca"
},
{
"cn": 14,
"csm_shape": null,
"csm":... |
8f592df207c7c881 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.44,
"csm_margin": 3.206,
"bin": "square-planar",
"el": "Na"
}
] |
1c635aecdbd90da7 | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 12.713,
"csm_margin": 7.917,
"bin": "irregular",
"el": "Na"
},
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 9.348,
"csm_margin": 7.804,
"bin": "trigonal-pyramidal",
"el": "Ca"
}
] |
761f773a13865e90 | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 13.42,
"csm_margin": 6.765,
"bin": "irregular",
"el": "Na"
},
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 7.859,
"csm_margin": 10.07,
"bin": "trigonal-pyramidal",
"el": "Ca"
}
] |
98bd42a44add76bc | [
{
"cn": 14,
"csm_shape": null,
"csm": null,
"csm_margin": null,
"bin": "cn_unavailable",
"el": "Na"
},
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 10.393,
"csm_margin": 12.242,
"bin": "trigonal-pyramidal",
"el": "Ca"
}
] |
485552e76e06b531 | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.564,
"csm_margin": 3.966,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 2.733,
"csm_margin": 3.138,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 2.138,... |
964900a5133b961e | [
{
"cn": 3,
"csm_shape": null,
"csm": null,
"csm_margin": null,
"bin": "cn_unavailable",
"el": "Na"
},
{
"cn": 9,
"csm_shape": "TT_1:9",
"csm": 1.41,
"csm_margin": 2.953,
"bin": "tricapped-prism",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": ... |
1c6157f488f33209 | [
{
"cn": 5,
"csm_shape": "T:5",
"csm": 1.25,
"csm_margin": 7.367,
"bin": "trigonal-bipyramid",
"el": "Na"
},
{
"cn": 5,
"csm_shape": "PP:5",
"csm": 4.834,
"csm_margin": 23.483,
"bin": "pentagonal-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
... |
a2fe9b51d7c68ce7 | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 1.564,
"csm_margin": 3.966,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 5,
"csm_shape": "T:5",
"csm": 5.087,
"csm_margin": 4.211,
"bin": "trigonal-bipyramid",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 2... |
42c10fccd4f7c8ab | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.402,
"csm_margin": 4.91,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 8.8... |
09e16add9e48567f | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "SY:4",
"csm": 1.553,
"csm_margin": 5.391,
"bin": "square-planar",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "T:6",
"csm": 9.... |
cd62ba9350b805ef | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 3.792,
"csm_margin": 16.283,
"bin": "trigonal-prism",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 4.667,
"csm_margin": 5.243,
"bin": "cube",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 4.401,... |
3c472e5319e6dd21 | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 6.84,
"csm_margin": 15.658,
"bin": "trigonal-prism",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 2.213,
"csm_margin": 5.422,
"bin": "cube",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 4.73,
... |
cd06df2051ba7985 | [
{
"cn": 2,
"csm_shape": "A:2",
"csm": 5.959,
"csm_margin": 23.011,
"bin": "bent",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 3.444,
"csm_margin": 5.337,
"bin": "cube",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 4.422,
"csm_mar... |
6bd10fcbe8981774 | [
{
"cn": 2,
"csm_shape": "A:2",
"csm": 5.959,
"csm_margin": 23.011,
"bin": "bent",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "HP:12",
"csm": 1.879,
"csm_margin": 5.664,
"bin": "hexagonal-prism",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 4.989... |
f4bd7867e91bdba6 | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 2.458,
"csm_margin": 15.703,
"bin": "trigonal-prism",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 8.975,
"csm_margin": 4.932,
"bin": "cube",
"el": "Ca"
},
{
"cn": 8,
"csm_shape": "BO_1:8",
"csm": 6.248,... |
362cc157aa0b3bf7 | [
{
"cn": 6,
"csm_shape": "T:6",
"csm": 4.015,
"csm_margin": 13.77,
"bin": "trigonal-prism",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "C:8",
"csm": 13.519,
"csm_margin": 4.627,
"bin": "irregular",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.07... |
a7c39b05d2c9fa4f | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 3.013,
"csm_margin": 4.189,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.584,
"csm_marg... |
c6af5f54e8e0233d | [
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 2.974,
"csm_margin": 0.291,
"bin": "ambiguous",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 1.212,
"csm_mar... |
f3adf17154b826bf | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 2.542,
"csm_margin": 4.629,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 6,
"csm_shape": "O:6",
"csm": 0.595,
"csm_marg... |
d842a48e121cf376 | [
{
"cn": 3,
"csm_shape": "TS:3",
"csm": 3.529,
"csm_margin": 2.663,
"bin": "T-shaped",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.285,
"csm_marg... |
a57d28d85174a760 | [
{
"cn": 2,
"csm_shape": "A:2",
"csm": 1.919,
"csm_margin": 1.384,
"bin": "ambiguous",
"el": "Na"
},
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.106,
"csm_marg... |
6ab4aea52b539023 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.015,
"csm_margin": 3.225,
"bin": "square-planar",
"el": "Ca"
}
] |
7080c6b43c384158 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
}
] |
af33c82d31738497 | [
{
"cn": 2,
"csm_shape": "L:2",
"csm": 0,
"csm_margin": 10,
"bin": "linear",
"el": "Na"
},
{
"cn": 4,
"csm_shape": "S:4",
"csm": 1.22,
"csm_margin": 3.186,
"bin": "square-planar",
"el": "Ca"
}
] |
abf3f6d391184db0 | [
{
"cn": 4,
"csm_shape": "SS:4",
"csm": 5.827,
"csm_margin": 3.906,
"bin": "seesaw",
"el": "Na"
},
{
"cn": 8,
"csm_shape": "BO_3:8",
"csm": 10.39,
"csm_margin": 6.857,
"bin": "bicapped-octahedron",
"el": "Ca"
}
] |
6e1478faa80dba01 | [
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 7.885,
"csm_margin": 11.783,
"bin": "trigonal-pyramidal",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "HA:12",
"csm": 14.614,
"csm_margin": 0.443,
"bin": "irregular",
"el": "Ca"
}
] |
65c8a2b41817f4a7 | [
{
"cn": 3,
"csm_shape": "TY:3",
"csm": 9.123,
"csm_margin": 12.341,
"bin": "trigonal-pyramidal",
"el": "Na"
},
{
"cn": 12,
"csm_shape": "HA:12",
"csm": 16.185,
"csm_margin": 0.066,
"bin": "irregular",
"el": "Ca"
}
] |
05e0631acc9fb666 | [
{
"cn": 4,
"csm_shape": "S:4",
"csm": 0.429,
"csm_margin": 3.212,
"bin": "square-planar",
"el": "Na"
},
{
"cn": 12,
"csm_shape": null,
"csm": null,
"csm_margin": null,
"bin": "cn_unavailable",
"el": "Ca"
},
{
"cn": 4,
"csm_shape": "T:4",
"csm": 5.3... |
End of preview.
TopG Geometric Crystal-Framework Library
A chemistry-free library of crystal frameworks. Every structure here is a neural-network-generated net decorated with a placeholder species at interstitial Voronoi sites. No elements, charges, ionic radii, force fields or energies are used anywhere in the construction.
That constraint is the point. Because the library is built without chemistry, it supplies something otherwise unavailable: a geometric null distribution — what packing alone offers, against which real chemistry can be measured. It is what makes statements like "chemistry demands this coordination environment 5.8× beyond its geometric availability" meaningful rather than circular.
What is in it
| file | records | contents |
|---|---|---|
library_frameworks.jsonl.gz |
703,763 | the frameworks themselves, with CIFs |
master_index.jsonl.gz |
703,763 | per-site descriptors, analysis-ready |
d3_members.jsonl.gz |
471,606 | joined member table (the working set) |
csm_shapes_v2.jsonl.gz |
471,606 | continuous-symmetry-measure shape classification |
dside_index.jsonl.gz |
471,606 | descriptors for the decorated sublattice |
library_census.jsonl.gz |
423,632 | frameworks at 12 additional stoichiometric ratios |
library_transposed_keepn.jsonl.gz |
44,652 | transposed ratios, wide candidate retention |
library_transposed_inv.jsonl.gz |
6,095 | transposed ratios, first pass |
inverted_index.jsonl.gz |
423,571 | the census frameworks indexed in the inverted reading |
All files are gzipped JSON Lines: one JSON object per line.
The T/D framing (read this before using the data)
Every framework is a T net plus a D species placed at Voronoi features of that net. T is the net-forming sublattice; D is the decorated one, whose positions are derived from T by pure distance geometry — the decorator emits only simplex circumcenters (Voronoi vertices), triangular-face circumcenters and edge midpoints.
T and D are not "cation" and "anion". Which ion type plays which role is a modelling choice, and the same framework can be read either way:
| reading | T | D | serves composition |
|---|---|---|---|
| forward | cations | anions | M:X = m:a (the decoration label) |
| inverted | anions | cations | M:X = a:m |
So a framework decorated at label ratio T:D = m:a serves two
stoichiometries, one per reading. inverted_index.jsonl.gz provides the second
reading pre-computed for the census frameworks.
Which assignment is correct is not arbitrary. A D atom's position is fixed by
equidistance from its first-shell T neighbours, giving free parameters = 3 − rank: CN ≥ 4 non-coplanar pins the position (a Voronoi vertex), CN 3 leaves
a line, CN 2 leaves a plane. Decorate the higher-coordinate species. Bond
counting makes that readable off the stoichiometry alone, since
m·CN_T = a·CN_D implies D is the higher-CN species exactly when m > a.
Stoichiometric coverage
Forward-reading label ratios: 1:1, 1:2, 1:3, 2:1, 2:3, 2:5, 3:4, 4:7, plus
transposed 3:2, 3:1, 4:3, 5:2, 7:4 and census 5:4, 5:3, 4:1, 6:5, 7:5, 8:5, 7:2, 7:3, 8:3, 8:7, 5:1, 7:6. Read in both directions these span a substantially
wider composition space than any single reading suggests.
Caveats — please read
These are not relaxed structures and not predictions.
- Only scale-invariant quantities are trustworthy. The lattice metric is unrelaxed and carries a placeholder scale. Ratios, angles, coordination numbers and counts are meaningful; absolute distances are not.
csmvalues are not comparable across coordination number. Rank on a within-CN percentile. Applying a single raw-CSM threshold across CNs is a known error mode — an earlier distortion metric (av) used that way silently removed ~69% of the library, including ~95,000 well-formed sites. The CSM v2 classification here supersedes it; treat anyavfield as legacy.- Shape metrics alone cannot certify physicality. Collapsed 1D chains pass
every shape filter. Use the two-sublattice
physicalityfield (chain_likerecords should normally be excluded). - Sampling is conditioned on the generator. This is what this net ensemble plus Voronoi decoration offers, not "all of geometry". Population-level claims inherit that conditioning.
uidis internal to this release. It is a content hash from this generation of the pipeline and is not comparable with identifiers from any other dataset or earlier release. Do not attempt cross-dataset joins on it: they will return nothing, silently.
Suggested entry points
- Distribution of coordination environments offered by geometry →
csm_shapes_v2.jsonl.gz - Framework search by stoichiometry and coordination →
master_index.jsonl.gzord3_members.jsonl.gz - Structures for downstream relaxation →
library_frameworks.jsonl.gz(CIF per record; scale before relaxing — raw placeholder cells are far too compressed for most interatomic potentials) - Working in the inverted reading →
inverted_index.jsonl.gzwithdside_index.jsonl.gz
Citation
A paper describing the library and the crystal-chemical results derived from it is in preparation. Please check back for the citation, or contact the author.
Licence
CC-BY-4.0.
- Downloads last month
- -