Datasets:

informedxrd
/

informedxrd-benchmarks

Error code:   DatasetGenerationCastError
Exception:    DatasetGenerationCastError
Message:      An error occurred while generating the dataset

All the data files must have the same columns, but at some point there are 6 new columns ({'path', 'description', 'checkpoint_role', 'status', 'kind', 'expected_local_path'}) and 24 missing columns ({'crystal_system', 'community_error', 'raw_pattern_hash', 'primary_wavelength', 'eg_number', 'native_two_theta_max', 'wavelength_mode', 'community_p95_threshold', 'index', 'nearest_centroid_distance', 'native_step', 'strict_window_coverage', 'endpoint_edge_fill_used', 'source', 'reduced_formula', 'community_size', 'sg_number', 'outlier_like', 'secondary_wavelength', 'sg_symbol', 'exact_structure_hash', 'assigned_community', 'native_two_theta_min', 'record'}).

This happened while the csv dataset builder was generating data using

hf://datasets/informedxrd/informedxrd-benchmarks/metadata/MANIFEST.csv (at revision c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5), ['hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/benchmark_payloads/opxrd/opxrd_cukalpha_10_80_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/MANIFEST.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/checkpoint_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/dataset_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/correct_case_015_Arsenopyrite__R050071-1__6130.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/ext_group_priors.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/failure_case_000_Actinolite__R050336-1__5330.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/reviewer_case_metadata.csv']

Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
Traceback:    Traceback (most recent call last):
                File "/usr/local/lib/python3.14/site-packages/datasets/builder.py", line 1848, in _prepare_split_single
                  writer.write_table(table)
                  ~~~~~~~~~~~~~~~~~~^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 765, in write_table
                  self._write_table(pa_table, writer_batch_size=writer_batch_size)
                  ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
                File "/usr/local/lib/python3.14/site-packages/datasets/arrow_writer.py", line 773, in _write_table
                  pa_table = table_cast(pa_table, self._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
              path: string
              kind: string
              description: string
              status: string
              expected_local_path: double
              checkpoint_role: double
              -- schema metadata --
              pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 998
              to
              {'index': Value('int64'), 'record': Value('string'), 'source': Value('string'), 'wavelength_mode': Value('string'), 'primary_wavelength': Value('float64'), 'secondary_wavelength': Value('float64'), 'sg_number': Value('int64'), 'sg_symbol': Value('string'), 'eg_number': Value('int64'), 'crystal_system': Value('string'), 'reduced_formula': Value('string'), 'native_two_theta_min': Value('float64'), 'native_two_theta_max': Value('float64'), 'native_step': Value('float64'), 'strict_window_coverage': Value('bool'), 'endpoint_edge_fill_used': Value('bool'), 'assigned_community': Value('float64'), 'nearest_centroid_distance': Value('float64'), 'community_p95_threshold': Value('float64'), 'community_size': Value('float64'), 'outlier_like': Value('bool'), 'community_error': Value('string'), 'raw_pattern_hash': Value('string'), 'exact_structure_hash': Value('string')}
              because column names don't match
              
              During handling of the above exception, another exception occurred:
              
              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 1850, in _prepare_split_single
                  raise DatasetGenerationCastError.from_cast_error(
                  ...<4 lines>...
                  )
              datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset
              
              All the data files must have the same columns, but at some point there are 6 new columns ({'path', 'description', 'checkpoint_role', 'status', 'kind', 'expected_local_path'}) and 24 missing columns ({'crystal_system', 'community_error', 'raw_pattern_hash', 'primary_wavelength', 'eg_number', 'native_two_theta_max', 'wavelength_mode', 'community_p95_threshold', 'index', 'nearest_centroid_distance', 'native_step', 'strict_window_coverage', 'endpoint_edge_fill_used', 'source', 'reduced_formula', 'community_size', 'sg_number', 'outlier_like', 'secondary_wavelength', 'sg_symbol', 'exact_structure_hash', 'assigned_community', 'native_two_theta_min', 'record'}).
              
              This happened while the csv dataset builder was generating data using
              
              hf://datasets/informedxrd/informedxrd-benchmarks/metadata/MANIFEST.csv (at revision c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5), ['hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/benchmark_payloads/opxrd/opxrd_cukalpha_10_80_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/MANIFEST.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/checkpoint_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/metadata/dataset_manifest.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/correct_case_015_Arsenopyrite__R050071-1__6130.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/ext_group_priors.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/failure_case_000_Actinolite__R050336-1__5330.csv', 'hf://datasets/informedxrd/informedxrd-benchmarks@c86eba5d95aeadd2fbe73d35bb1b4e504b501ec5/reviewer_subset/reviewer_case_metadata.csv']
              
              Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)

Need help to make the dataset viewer work? Make sure to review how to configure the dataset viewer, and open a discussion for direct support.

index int64	record string	source string	wavelength_mode string	primary_wavelength float64	secondary_wavelength float64	sg_number int64	sg_symbol string	eg_number int64	crystal_system string	reduced_formula string	native_two_theta_min float64	native_two_theta_max float64	native_step float64	strict_window_coverage bool	endpoint_edge_fill_used bool	assigned_community float64	nearest_centroid_distance float64	community_p95_threshold float64	community_size float64	outlier_like bool	community_error null	raw_pattern_hash string	exact_structure_hash string
0	CNRS/pattern_1004.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	BaSrMoO4	10	110	0.02	true	false	4,559	0.613345	3.912134	15	false	null	c0e8aa339a1c33ebfca0c8ddec316031ef62ca150a553fdd8d117b3f5bb2a1e5	7ab48f7430ccc030de5fda1c4f725d83ecc8bcb4d259c7359f005694eabc4ea9
1	CNRS/pattern_101.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	CaWO4	10	110	0.02	true	false	4,559	1.605869	3.912134	15	false	null	ee89ac9c5ee8e814e62ccd463a9c27f9ebd7056d4ccddec12e94da40e55118ce	bd828754fd544df238122f916e80cf773e109906aaaa8261acd99cdfcb513292
2	CNRS/pattern_1013.json	CNRS	weighted_average	1.5418	null	26	Pmc2_1	11	orthorhombic	CoH12C8S(NO2)2	9.96	84.92	0.02	true	false	1,060	3.653279	5.487413	11	false	null	fdfae7679d6f175bc863924f9c69f098e6b23852e0d7ce3170f6d416488e4952	07d233718fe10f90b1e7d915eae6480d0f4bd1492b8dbaaf93b6a450282c20f0
3	CNRS/pattern_1014.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	CaEuWO4	10	110	0.02	true	false	4,559	1.680724	3.912134	15	false	null	992850848aba55c7be182b876cc8782ff79964a081affe0e0b7fde181506c6ab	0298db5c7cd4482d07a0a83cf6c7f19ff350e123da47edfa35d1e6f690db4b58
4	CNRS/pattern_1044.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H6C5O	5	100.0018	0.019904	true	false	542	4.579069	7.090118	12	false	null	33e59869a7c50bb71c5f6795f1f79615f4660f4ea03572511386329c304b6895	b5fcdfcf537c21096a8c1d5cc2a60317e1192bc7c8a926e4445224c30b95050a
5	CNRS/pattern_1050.json	CNRS	weighted_average	1.541871	null	26	Pmc2_1	11	orthorhombic	NaTiNbO3	8.048	80.009	0.017	true	false	3,513	2.710843	2.235385	6	true	null	c2e517484dbc44ee45e9bf5301203317ac83a88505734bbcdce0bd7618642a77	7e901b46ceac0c8b17799904b0b8f7347d167b81ad88c6946cce219574f29f42
6	CNRS/pattern_124.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.821673	10.293981	23	false	null	bfc6361f800110998535f762b8afc6dabc713cc12389d11e5168e7d622eb556c	c0fc65f8fbde1d6ec7d88bb0177e2af6f4ffdf7777b46582c66f5626fd8aa611
7	CNRS/pattern_130.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.839464	10.293981	23	false	null	99dd42677474669d1194e753d5a7612ce2dd210a445cdfef12c65c27069ce820	80d40e494542cc6e620ead684031b292587755cda078a49634fa61b013d60a6c
8	CNRS/pattern_131.json	CNRS	weighted_average	1.5418	null	63	Cmcm	29	orthorhombic	KYb(BH4)4	9.9864	109.9958	0.0205	true	false	514	3.378435	1.289712	4	true	null	253751d074ec6e756121e08976b43ee1b7d344da18ac639068c403a9e9ea378b	f838c2659eaec937302da47c86fa3f35c6497fd356fc8535411882c68a9ddb0e
9	CNRS/pattern_135.json	CNRS	weighted_average	1.5418	null	62	Pnma	17	orthorhombic	YB4H28C4N	6.0341	105.0227	0.0184	true	false	1,560	2.232544	3.125601	24	false	null	8f88c3b7073ffd88018ff0986be07290aa801e384dac74300025af84e689b2fd	e1fb7c7e3e65332c36b41f09000cc715d4577eab998ebbca7ccf9fb86879a608
10	CNRS/pattern_146.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.77386	10.293981	23	false	null	55a46f8b53a501460cca2767aa5d446cc0b32be0a2bdf26238397686586ac414	1ac87a7b1e5827d249853d7c93746629427bc2cb0e82398a7d51d4fa4c5c2e6f
11	CNRS/pattern_150.json	CNRS	kalpha1_kalpha2_pair	1.540629	1.544451	164	P-3m1	71	trigonal	Li2TeC2	4.9978	100.0036	0.020214	true	false	6,378	14.90984	4.549723	4	true	null	7a94bbf1391a0b8d59578f3b04252e180e6320ec22f944a3a79a947ea96fc7e5	3a290bb96bfc206599c03684a1a680b9c53ea77e43c7906737df2a8a608118ef
12	CNRS/pattern_156.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C5NCl	8	89.994	0.022	true	false	1,713	6.990192	6.273172	12	true	null	5fb10cf0e043faab40954fd2f56169759073e3f8d0d3bfc8facdcb459e5a3c64	ba71622e4668cd4639e5e6cc663271a8151b1004daf2fdc5d89636355f24b046
13	CNRS/pattern_168.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.765692	10.293981	23	false	null	1556064487947ddc8f313550d93d6d890fa72bf61fa6e602ae8684932f138ac7	989e386cf467cf0f8aa8def476669bc0c87b831f8dac48368c0550e0b1191f9b
14	CNRS/pattern_187.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.80316	10.293981	23	false	null	183626e98a7714c94ac162c8753397346ef22d8516dd5d24d1e42427c4b13ced	1c557dd4eac8fe71b2e44ac6e6891848be0a28ab99ec72232567e0bb9d30bb63
15	CNRS/pattern_194.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	158	P3c1	74	trigonal	FeC6(OF3)6	4	99.99	0.01	true	false	5,497	7.347783	5.153959	10	true	null	74b14a2629884fd03d6bb8f43837c823684440fba7c47ac37f3beafe41aaa2c1	df3c096b8088aa5b8a70e09a82e4e2f7e07bf3cb79674ab5147c82ba5ec1d2dd
16	CNRS/pattern_196.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.821468	10.293981	23	false	null	bbe0fe79a332d210e61a4be641b23b803cb0c813a999e5c326e7bbc96ef86c54	d79aed2489b5fd8325d225d08fd448285b141c9d805ac5591b7a807d88f72617
17	CNRS/pattern_202.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.750594	10.293981	23	false	null	29d76d37f70a3531ac6ad2c2e9e3fcd73c5357766c4608d92b196be509fdf546	9317d46ad86d3733e9b9d72efcf4044e758a1968bcf629e099df28db13ce95e4
18	CNRS/pattern_205.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.270958	2.542546	6	false	null	055a3e7dfaac3b5cbd68202af291d3c003abdcbce78cf32e5803429d8813e0c4	167321d09a535a22a50ca736399fbbac5175162068a5200de150ab83a7ca4dfc
19	CNRS/pattern_208.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H20C22SN4O3	7	99.83145	0.019874	true	false	542	5.315014	7.090118	12	false	null	152c79f6ad2f11ed3d358b4366db5c51348d6396aece5da23ad03d85b897492a	334afc75bcba20553a6f2a4f707887368722d9f26e5ca81e842136e5b58e6386
20	CNRS/pattern_209.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.269024	2.542546	6	false	null	c3223b1319e078b7b7184f985bf215bbd44ad925f775cda826a26b92ff0b17d0	b65f13f36ccf5dd4ca8a6529059026d97b54333d159b393e4d7b786538e15ba7
21	CNRS/pattern_215.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	216	F-43m	94	cubic	ZnInCuTe	10	99.98992	0.01998	true	false	227	0.239459	0.13296	28	true	null	ce8707af6decef7af558879b421baac8b088567486ef8f46d09d707a27e83e1e	f7bb5560ec23bd4d290ebacbd30e69f2755120086ba869da7a7626189bba7469
22	CNRS/pattern_223.json	CNRS	weighted_average	1.5418	null	63	Cmcm	29	orthorhombic	CoW(C6N5)2	3.95	89.93	0.02	true	false	5,233	18.732402	7.620686	5	true	null	7c7bd5266463951dadd32b1661cd740273de33304bcef4ee87682631ab75f3b3	bd62088252e40a44d3641ad1425fd2188792d017bed00c78b8ad040e94e5e7df
23	CNRS/pattern_227.json	CNRS	weighted_average	1.5418	null	60	Pbcn	22	orthorhombic	CuH8C6S(NO2)2	7.009	89.988	0.013	true	false	1,060	4.13984	5.487413	11	false	null	f1c969b2b6f09ea056b89ff02cdd19e1b6c4bfa12af3e9ea098cac758dc373b3	67244724fcb369d8dce601fbf9255f104085ca10ebf7ea01c3ef5ca23bd73deb
24	CNRS/pattern_241.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H12C10O3	5	100.0018	0.019904	true	false	542	4.505926	7.090118	12	false	null	11fd698c47946e05a6133ae84f5f8ed9d0cc2c367aff2cfa8be8ca9fe61365a8	012a16b6411e3e2b941415ff3412410cadf2983f622c038abff569c2a95ffd6f
25	CNRS/pattern_245.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	188	P-6c2	74	hexagonal	BaHf(SiO3)3	10	119.719	0.0167	true	false	3,922	4.339014	3.259649	8	true	null	c24c76e4aa65c24b7245470c93bb77f5237fc91f576e458b6d8918d8fac0d475	24d199d9ced4edcab0fdb944d77681a773b1e1a9d506a5d8f805f1ae5d7e0503
26	CNRS/pattern_255.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	14	P2_1/c	4	monoclinic	Na2MgFe(CN)6	5.01157	119.99345	0.01313	true	false	4,436	4.802977	4.397521	7	true	null	b08eed8a44fd26c05ec5cb847dcba5f3787e2d3c8e2f12dac0e523aa05b1a75d	ddf6328805d9fd3c8d25bbb6b931ed6027b3e2bcfbb217ba9d0a4281a986daf8
27	CNRS/pattern_266.json	CNRS	kalpha1_kalpha2_pair	1.54056	1.5443	14	P2_1/c	4	monoclinic	Pr2Ta2O9	5	90	0.02	true	false	1,582	7.171752	3.137133	5	true	null	8775c06866816a46e9abf2dbb568012cfca5706812713059c64facdccb4982f6	6747aecdd2fb4b77d484093400de3c549b4e1a986c02e76d6940e0476d931f1c
28	CNRS/pattern_273.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	14	P2_1/c	4	monoclinic	K2MgFe(CN)6	5.01157	119.98357	0.013	true	false	471	3.968625	3.358118	8	true	null	7642b2d02a6eeb27b44d8daa5dd483cca505c58c110795b865a6b2e5a0c7904c	24542d0aaa1d9839f345197f7ba34a03b16247192b8b63df0725af8307992e35
29	CNRS/pattern_311.json	CNRS	weighted_average	1.54176	null	2	P-1	99	triclinic	Na2HfSi2O7	8.0437	120.0283	0.0174	true	false	4,413	2.822777	4.429837	12	false	null	bc51353baefd3a4e7a9eb7bd21d45db27fbde7a959118718cf481c2f06a3bce8	04bcebcda9c9928123c93ae52e2b1cfb93b993edf4e697a5882dc415b3d3ebb1
30	CNRS/pattern_331.json	CNRS	weighted_average	1.5418	null	2	P-1	99	triclinic	H29C27N2ClO7	3	80	0.008	true	false	3,828	5.365265	3.295106	7	true	null	870e6ec92cae04c3d0f9fc438a105a9e54e71197c2907b500d5663c38ca74f66	91aede459bb3aa9f1bfdac256d58b7cbdfab8d17b528a72a46973339f900f39f
31	CNRS/pattern_341.json	CNRS	weighted_average	1.5418	null	63	Cmcm	29	orthorhombic	KB3(H6N)2	7.973	119.965	0.0133	true	false	6,517	4.127151	2.680376	8	true	null	57b1baa25bad6c1060aa7b9f5070ef967b6c769c7a344a390411064814979b76	93e049e11fc3b52e8dd0dfbe93e0729d484efb549569b7b93ff5c3ca1a68bbd1
32	CNRS/pattern_347.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.755675	10.293981	23	false	null	aab2fe35c59bfdffdadbe005f6c7a03b348c88165e446dc7a77531fe5ca17c54	47ca1dfc37040e2b3e17eb329a9b63ce7dab4820f8803525549aad21e523fcf9
33	CNRS/pattern_352.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	227	Fd-3m	97	cubic	Ag2MoO4	10	110	0.02	true	false	2,276	2.986269	2.812236	5	true	null	7ced0a27453111a577ddabda634736c42a6860830d15acfd94a284961647d3ba	4450e43db9ccaafe7420edabb4f4fc420a473414941ec76e2f28c75c0ac9bb8b
34	CNRS/pattern_359.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.270044	2.542546	6	false	null	c47927031d8bae1fc6cda39418bf15ba63397e9ad855a26871a5b9a84f29391b	f07fc4c10626ac30d4a40101427b8c5c3002bf7607a13481fe89e94ccfcf23df
35	CNRS/pattern_365.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5443	12	C2/m	5	monoclinic	Li5Fe3(SbO2)3	6.02	100	0.02	true	false	1,692	2.232663	3.752638	60	false	null	4da36965a08b445a863cf895011f9ea4381383d7618ce111b88135916596d9c1	3a80803bc534c69671883cfce4423df330fc6b93a3b7a69f27048588fcd6030e
36	CNRS/pattern_367.json	CNRS	weighted_average	1.541871	null	176	P6_3/m	77	hexagonal	HoH72(C4O)6	5.02	90.01	0.02	true	false	4,381	6.148012	7.599089	9	false	null	b21b7099991a7e2bb3fd5ca6156ba66132441503e245cfd71d0ddd524419c5e7	d5e59781a27bfb68052f1e06db1a63970ec47b4bc3dcf11256e64e3c5a7252ce
37	CNRS/pattern_382.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	58	Pnnm	18	orthorhombic	Na8Ca3In(SiO3)6	3.01317	99.99343	0.01313	true	false	205	5.873983	6.547579	13	false	null	a03e0120748fdb31db16433df3a48141045d647b29ce5ae92dba26d073c90846	f272ab02ee398e280617dfbf8d8a248c3a1895582b75d64f786c06d0cd4b9d42
38	CNRS/pattern_384.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.761278	10.293981	23	false	null	a18b47f38d1bf8e2146821560b6e58fcb9032a8fd19154405850d458cae633c2	e6b2b8515c6782f51c36c54c825bdb68cf4debe1415d040a27849908bcbb39af
39	CNRS/pattern_388.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	MnH8C13SN3O4	7.99	84.95	0.02	true	false	6,305	7.816635	4.721761	15	true	null	8323bab28b06323a5043334dc07b5977e1dbbb35ace5086c97362db724e09599	82947c2be0eafe54084d4c9ee8d7355dfc5118d54fcd86ee78433c6ad3857e48
40	CNRS/pattern_396.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.266765	2.542546	6	false	null	34feb8a5f96404ed16c4238c58707c97beae1363f1ca8bb993a6f8aa08b41afe	a35eb13b1e2d65718ef20b0cb55d1027963e1283568b8c0a44e6ca10f84421e9
41	CNRS/pattern_399.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.76046	10.293981	23	false	null	d738c61a2b4260db7f1cb93e64ca24de4dd1af4ebfd4b74f8b3027866e880b7b	f133efdbfdcafd5e42808971889d7baea0be5202a88c500fc3c269ccf34c0b49
42	CNRS/pattern_411.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	B6H29N6	7.027	80.0126	0.0164	true	false	null	null	null	null	null	null	e2b428202b1fc4cfff66f2dbc9f4307cac9256a56b905e3a386b2871da6cb257	f9a79412b744ea9f8f9f53b1db3a219c8b8e8ef549f3f7bece4b50a75725d1b2
43	CNRS/pattern_430.json	CNRS	weighted_average	1.5418	null	4	P2_1	2	monoclinic	H24C27N3ClO7	3.001	80.011	0.017	true	false	1,060	4.24205	5.487413	11	false	null	e5fd74834abdcc64acaebc09990644a33b8ec8d6ebda9bc3a3b14e7a70889dc1	601d7fe37f09cc4c52f4f55ebf6ebd8ba77c2f34fd5563afa1be52e9e4f23033
44	CNRS/pattern_437.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	BaSrMoO4	10	110	0.02	true	false	4,559	0.725675	3.912134	15	false	null	811a8ef803a752d1769a8a07c64a8fbdca9191a6c2bfecdc80ebc038eb25d8c8	91fb7c1e61cd7ce2e3dbedcd3f24d7e2df8c95103aa1ab9455ec02422cf4450d
45	CNRS/pattern_44.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	14	P2_1/c	4	monoclinic	K2CaFe(CN)6	5.01157	119.98357	0.013	true	false	6,218	4.407231	1.504598	4	true	null	a185428f4abe35a25a1c7443e2644cea01e0e07f9324f9b47b9b5dba027618e3	09d2059b3ce472f7c221d253c1da10525ea58e9a2bd63f1c6deba476e2336667
46	CNRS/pattern_443.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	87	I4/m	63	tetragonal	KMn4(WO2)4	5	80	0.02	true	false	5,645	7.04245	5.686012	7	true	null	ee142379ea3789d02b97cc37a26f9fa525a3957ad9c7aa413a77ddd18f95890d	581c48e4329d6c7cfed2b5f620770394ad7e51cb81e264028440d5dbed249522
47	CNRS/pattern_464.json	CNRS	weighted_average	1.5418	null	2	P-1	99	triclinic	H28C26N5(ClO2)2	3.9788	99.9743	0.0131	true	false	2,078	6.502168	8.742039	11	false	null	561e28593bb2b774063d3f08415dee268dc0d6a1e26b5a84b1eac8b35607ce64	a93402eddb2c4161f06072a4a314b7e82815ea27b8259ff7c91035d213a44bf0
48	CNRS/pattern_47.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	61	Pbca	21	orthorhombic	ZnH4CSN	7.02	99.98	0.02	true	false	2,006	5.555884	2.393684	6	true	null	2959106bd0f8acfbed287f242b2112c78a4efb49286330410ef7586827f8ee3a	cc8198cfc815d812f55b964fca80ec7f03d3e8d716c7aefcdee5a6951951398f
49	CNRS/pattern_482.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	14	P2_1/c	4	monoclinic	H6C5(NO2)2	4	140.69606	0.02151	true	false	1,060	5.345214	5.487413	11	false	null	fd3669fee0f2cbb77b3c86efc107ccf0968bf9107801f0cf8074aaaa29415066	642296ba5cd00d056c009df3e3d9df3a6ad64ffdea551173ee087d7d9edce9fc
50	CNRS/pattern_504.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.274642	2.542546	6	false	null	f770252cd13895999c5056e05bdad107a1ee127803b30ab8ed8e21fdbba77207	75032814ebbc79f209efd24fab2fe631a02991f720cb9077112a2902b849c86f
51	CNRS/pattern_506.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	167	R-3c	76	trigonal	Ga2O3	10	120	0.02	true	false	2,948	1.018109	3.508523	19	false	null	05b60d12789ecc502341be0d37f32b54be65ed2ff1c4c63192012f156d7c0571	570b1df287fe8a5aa85f0a5425d29c4987f1b44071d3a0bf290d8232ec3f09e8
52	CNRS/pattern_522.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.818956	10.293981	23	false	null	6da6b6e906300d634f77fb5470bc15707a21a63107a8ec5f58c4b0c83d503f13	b107ac4306169f7f75c3cf4db2c81fdae15b86f0245fc24b673b44b111b4a53b
53	CNRS/pattern_533.json	CNRS	weighted_average	1.5418	null	129	P4/nmm	54	tetragonal	Ce2NdClO3	5.0671	120.074	0.0195	true	false	2,605	13.895974	6.246925	8	true	null	4eb497e25dfcacd591be7b4283a12a012e88449bff0faa38385a2fcd70ee4de8	eb10ed37384be449fcd8ef88e379d7e362f6c479f69ade83673417ecf62fb250
54	CNRS/pattern_551.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	14	P2_1/c	4	monoclinic	H5C6IO	3	99.98	0.01	true	false	2,453	3.815156	5.296843	18	false	null	7cb573d4d1e937aae39f947db2a360fc4762efe618fcd652cbb55d26216a3633	533227a3ea790cfa077a75385a471ac5f531f979b4aab25a26f16d3b3687b834
55	CNRS/pattern_552.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	YB4H20N	8.0293	94.9154	0.0184	true	false	728	3.668921	3.231122	7	true	null	dbbf4a54d1a9da378f5e5838adb938982d939de7d44e26ab4eb2aa9f11d96dd8	4fb75432410b6259e0b6c7b4bdb3a43b0c59a5b4ca73d651aecff6a0d3688898
56	CNRS/pattern_564.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.744741	10.293981	23	false	null	1021c21084bfe3905d4ab0c0875f2f8724edf84cf62e503306abd888e659c0cd	f5260ceaa5b7eb6497d119ffde4d3682b6ef64093209947845fc14f0ca98fb0e
57	CNRS/pattern_574.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.270111	2.542546	6	false	null	0e9d88cf158ac8f7532cac30a24017e0b121cdc648cc22bb8c2436ca2b965223	be89a54b28a7b13a4d9dc3900bb3cfe0a3b1448bbc4d1b64ac198d081df7ed36
58	CNRS/pattern_581.json	CNRS	weighted_average	1.5418	null	26	Pmc2_1	11	orthorhombic	NiH12C8S(NO2)2	9.92	84.88	0.02	true	false	1,060	3.73288	5.487413	11	false	null	729d0d4944f81d1d6af0129bcb27b06f805b6e336bf4e763c93177097daebe95	406a2395c61d4473e4038e6b85582f4a001dfb4e060b9da5fd71955ad1d644b4
59	CNRS/pattern_599.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H18C21SN4O3	7	100.01032	0.019874	true	false	542	4.727853	7.090118	12	false	null	b1a2c7423b2d40b47f253bff58025b983dd3ad66e3248abf27864c4d8030e994	383ce9eaa2d9b28be38136685b540ac7c94f23a9172b54bf6dd4caa41847caa2
60	CNRS/pattern_60.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H21C23SN4ClO4	9	97.77716	0.019874	true	false	542	5.909162	7.090118	12	false	null	88878aaf35eec186edebbaab71765a7c7021f5d495b98933005827a7a416c39b	f251ef0ed3c37db79a12a04a75fecd7e14c5d778e2b051d1f39fac4bedafe088
61	CNRS/pattern_601.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.759163	10.293981	23	false	null	d507b47fc6ec471083837989b0a680d65e646c353d57dd5f6fe6125271a0fbbf	d9ded81df1b257421b9925d737c11f4465ce2b74c65b6aabb8af2a16a12598eb
62	CNRS/pattern_611.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.764302	10.293981	23	false	null	01da501fb08d738c1f8c7af723468e815f74c671d67c70e256158fa3d071b71e	9e1fcde876faf9f11cf73c20be2b4b3184f178f822bfce5080a502814ffb972d
63	CNRS/pattern_619.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.269313	2.542546	6	false	null	de36058e43d74a2de1b6532816ca291b813bcf7e234161c2d17f0440f51815e7	5590a057e392188fb566221162a4b1da4c0afde588f8689cad96f8ac8525ff54
64	CNRS/pattern_632.json	CNRS	weighted_average	1.541871	null	176	P6_3/m	77	hexagonal	Y(C4O)6	6.01	80.01	0.02	true	false	6,122	7.585445	4.721493	5	true	null	7ac420941a3595cc9facf76faa299a37e41661f50a2f67decd7d6d5d74b90e41	83d2ad029e9192770b986a7a7180dc1ad658c9b56ef729f4826300f788fcc6c7
65	CNRS/pattern_634.json	CNRS	weighted_average	1.5418	null	52	Pnna	24	orthorhombic	CsB3(H6N)2	7.9951	119.9281	0.0102	true	false	6,250	3.518115	3.11198	7	true	null	95b6c7bb38e2aca5267ac85e5b2b5574d96f33633d09c86b67cb9d5e77dc6f84	bb3112fcb6ae65e55e23185e5220a6abc7684e0cf32391e782f8fe55010b399e
66	CNRS/pattern_654.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.789803	10.293981	23	false	null	44eb280b55af5b85a0bbc44296746b0bb0907638fe2b95555b1ffcc9dfa57ec6	37f9dd49c1f6860fe0198d4ad067121cca5a9b1c5d7a5e659a2b68d1d6c46ef9
67	CNRS/pattern_660.json	CNRS	weighted_average	1.54186	null	60	Pbcn	22	orthorhombic	FeWO2	9.9502	99.9526	0.0147	true	false	2,445	2.561299	2.720556	76	false	null	7ccec43f273f2d81c296d150b7a9136a98c3e28414c611e089de997bd8696ac8	9ef44fb15237f6a562a7968a964ec851cf4128868161df68062fc337e28d83b1
68	CNRS/pattern_663.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	H46C34N7Cl2O3	3.0339	80.0167	0.0131	true	false	null	null	null	null	null	null	7ad811c055e52dba7260bd47af3b405b9b900c3e296a459ee1c4b16419d07206	a380bc77b2cb55dab02705fafd5dbed31b62191b411cab0f1dea61ca4c084d4b
69	CNRS/pattern_67.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	12	C2/m	5	monoclinic	Li2MnO2	10	90	0.02	true	false	3,831	6.235771	0.264086	22	true	null	55491f2b10d619204ee5985c62168ee86bce83b37c3ecd02a4e8df001d56df5e	4d1d637d9513a3acaf883c9047be48dcde82d316fb65dfbb6cb728abcf0c267e
70	CNRS/pattern_687.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.77762	10.293981	23	false	null	70ede278506f1fd1c7bff0136438f35d6707fbb40243703e7904b9bf7f2e3c00	457fd45ad463bba3972ac639699c8ed610bdf1c2e6f7eeae2fdb4c70bd49afe5
71	CNRS/pattern_698.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.27176	2.542546	6	false	null	1db3d8f28d9b5401638d201db8be4e20459692681a2c7f5c040eb564d20b4c40	0da81dcfb50e3e231e1c776cf8f2a22a0b1a1556390c81046cebf7552c04c56a
72	CNRS/pattern_732.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	SrMoO4	10	110	0.02	true	false	4,559	0.62074	3.912134	15	false	null	449c36d541ae08e58a807fe16d524fd9ae8ea6db4c0f7fdaf3ae80e266550008	610074dd495c9ae9032e69ed38059ff6aeb514a55fe9fc13714caafb8a213ec8
73	CNRS/pattern_775.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.272722	2.542546	6	false	null	90007f2b89bbbfeec25365151cd512b3a7cd7a2ab62badd15747b77df81ce396	6767163f2c8a984e5f822ad90ff1fe2e9a604cd4430715b11bb28cd8639ffcc8
74	CNRS/pattern_784.json	CNRS	weighted_average	1.5418	null	74	Imma	34	orthorhombic	Na2Fe3Ni3(PO4)3	9.91	99.9	0.01	true	false	521	4.03391	2.828637	9	true	null	fe6a9ca4e36db2e0a5b0184a54b09b9ad31270fd4c26f50d598e46cb47c2a09f	9df2ca73b3aeb776eb7a3b6373ac40b3616961e9d0980b7f0d4b0060ab69ffa6
75	CNRS/pattern_787.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.269389	2.542546	6	false	null	3eb7df66147dba29f0b9179b0fb1543e4c16142875ebf62b6bdc96f86338473c	b17dd1f35c87e4bb0aa959b42e357a998c239038bf12eee9c917397f0f3489b2
76	CNRS/pattern_819.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	BaSrMoO4	10	110	0.02	true	false	4,559	0.825468	3.912134	15	false	null	76767378c536f1571c5a4d6c02402efa1e734562522a8d18497d5d3d91f32f39	cec112e4befce571774415abfc93dc8103078ee9d4130d6c65c90ea2f13aaf37
77	CNRS/pattern_825.json	CNRS	weighted_average	1.5418	null	14	P2_1/c	4	monoclinic	RbB3(H6N)2	8.0054	119.9902	0.0143	true	false	6,707	3.485678	4.832869	7	false	null	db06af65982f1582874627d2faf71ffe5622c3f3bdf4606cb1175c3f3c973d69	d591702f1f1540898a8eaf512d50e262b74b96429a8444e95447afbd4598d327
78	CNRS/pattern_826.json	CNRS	weighted_average	1.5418	null	163	P-31c	73	trigonal	FeC7(NO2)3	5.9673	90.9446	0.0263	true	false	4,418	7.533192	7.539946	13	false	null	2496ac26a357df3b8950f629178d6909f1a0e43282c6da862b90b53af1544287	24b0ff30b297ffc6b5e06ccd63c88600f9c84b799a728479da07f84d1671c1fc
79	CNRS/pattern_835.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	BaMoO4	10	110	0.02	true	false	4,559	0.852135	3.912134	15	false	null	e1f8b88953013c8ac9c8677db177c61ca02d71cd512bc66737e8d15489cc47a2	0d4fd9e25df4c6d38b4121fa115103d12508980462fa52897e85e583d748ab2b
80	CNRS/pattern_845.json	CNRS	weighted_average	1.5418	null	63	Cmcm	29	orthorhombic	NiH8C6S(NO2)2	4.03	90.012	0.013	true	false	1,060	4.452552	5.487413	11	false	null	20e9928b0ab0bb5f0c9ca4c6d9a22abf61c3f5e9a660dadf05697304faf3cedc	ec6eba34ef1cda7167be3578cabb8fa7e9bfb751e550a2ea6022175ff0b6a029
81	CNRS/pattern_868.json	CNRS	weighted_average	1.5418	null	63	Cmcm	29	orthorhombic	MnH8C6S(NO2)2	7.01	89.97	0.02	true	false	1,060	4.164762	5.487413	11	false	null	0a04ac92101aa0cc9b86f3ed5d433888a150048f59327bb0f15e0905de2d537f	8e2ed08aa3808ce63e15cfa6d230f169eb85d60b3d8105b31ee604942d3963be
82	CNRS/pattern_886.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.777111	10.293981	23	false	null	59f03ac308cf642546ec57f229aceba6bb8d7f7e5290c3b1781d8335b8dd9c07	754861e70e8ba14d6e2f48fbd5c72e49eb0ba92fc54f6783672296e5e9c24912
83	CNRS/pattern_90.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	88	I4_1/a	68	tetragonal	CaEuWO4	10	110	0.02	true	false	4,559	1.646652	3.912134	15	false	null	0ac3c1c3a546079cba2f2a30c6a5e701050067f72e1b5c23ca78f971e8ce9a9e	912149e835ae44fb47da44e14bbc6e9b03386617bb21a2d6587ef6dd6e705ba1
84	CNRS/pattern_901.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	11	P2_1/m	2	monoclinic	H8C2NCl	8	89.994	0.022	true	false	4,767	2.265446	2.542546	6	false	null	c75a488fcc05a79017b872d4e39c685de3ed741a2ef04ae5f920f680be903ca8	c72936679b2f7e021c216a14d90f0f4c22acc9c99fad5326eef3023f5a26633b
85	CNRS/pattern_907.json	CNRS	weighted_average	1.5418	null	9	Cc	6	monoclinic	NiH12C12S(NO)4	3.978	89.96	0.026	true	false	542	4.482393	7.090118	12	false	null	f9a06f80fe4b0c908f650d4d911690da60791d8f9c6a910e57c0730a8493d720	2b0d33170aa244fc2d03b436678a9f444939fbdc406e156755cddd5dfe75f5b0
86	CNRS/pattern_919.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	216	F-43m	94	cubic	CdInCuTe	10	99.98992	0.01998	true	false	227	0.232498	0.13296	28	true	null	009d4e1a6398101eb99e99c184cd974ce149e8b7f4bdbdccd733d79d96c83aa2	66f07fa7c50518be03161e55e490a05a9f2bbf078a4474ba3b0140d8c0926b3c
87	CNRS/pattern_943.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	161	R3c	76	trigonal	H5C6IO2	5	119.96	0.01	true	false	542	7.085806	7.090118	12	false	null	9d92aa95a2485eb12f2b8a4668396683c7d2ffeaae0c154033c88d30d54e3785	f251b3e709790dc76d13b123675fde4a050cc4097b20ee5e9451718ba5d3c6cf
88	CNRS/pattern_950.json	CNRS	kalpha1_kalpha2_pair	1.5406	1.5444	62	Pnma	17	orthorhombic	GaHO2	10	120	0.02	true	false	1,097	4.115645	4.765658	8	false	null	ab45bcb25a5731717830bc27a486149610169af095f7777c1d56167c32df7c42	3e53daf76af5dfa1c234bb7950318421a737741f5d0bfb27f927b8a3cac48f9d
89	CNRS/pattern_977.json	CNRS	weighted_average	1.5418	null	15	C2/c	6	monoclinic	Na9Al(MoO4)6	6.924	99.8873	0.0208	true	false	925	5.491724	3.076368	4	true	null	3914f2a8e4163243e615d5373dbaa4107f801da24d684b90f89408adb57748d1	e4acd05514e922a7d5de5d38855482898aa20aa5e979633a2c63ac1cc24d585e
90	CNRS/pattern_979.json	CNRS	kalpha1_kalpha2_pair	1.54051	1.54433	1	P1	99	triclinic	Si17H13C6(N2O17)2	5	120	0.01	true	false	null	null	null	null	null	null	336036cc925727c8c0618db606014f354e7f984443d71bf792e5f064c8744369	8c16c07783c957c8d7c344bf6d9c5c394c42766923a24486ad7cb69738283529
91	CNRS/pattern_98.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.810595	10.293981	23	false	null	29292f0daf4c723662cb92b4a14e5cdec8a0737653031ff47df83c48772ea06c	e695eca89430cd21c97472bb03b909b3d68e12446a1649890f8f6767a0335283
92	CNRS/pattern_982.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.789971	10.293981	23	false	null	3674ab66b3f8d476163957f69ff7a5badecc352169441fc2157c2df776fdb1a3	ca29ccfc9475e80c6117c99c84c6221d329e497a4b4f7fb06deab8ff66c6d0b0
93	CNRS/pattern_988.json	CNRS	kalpha1_kalpha2_pair	1.540598	1.54439	129	P4/nmm	54	tetragonal	C9NCl	3	89.988	0.022	true	false	1,990	6.770955	10.293981	23	false	null	c1d3204289fbee171d9dc94dfad597bcdd48c50e802c31e06375eeaf22bc9b47	6c901923eb1c2b57db778cdea4f08ba147f37dd74514cb6d441e4b19e859fc44
94	CNRS/pattern_998.json	CNRS	kalpha1_kalpha2_pair	1.5405	1.5443	14	P2_1/c	4	monoclinic	Nd2Ta2O9	5	90	0.02	true	false	1,880	6.935767	4.037931	4	true	null	3d4e646bcf1b637081f00f8ac9cdbd2b0849f48a9171ee6f1d06d016cfe2763b	c866ad27054eaab6683cb277a2b19db8425bf0e95e60f672e07999be8d1c3e1b
95	HKUST/HKUST-A/pattern_18.json	HKUST	kalpha1_kalpha2_pair	1.54439	1.54056	14	P2_1/c	4	monoclinic	WO3	10	80	0.02	true	false	5,099	5.720286	6.10495	15	false	null	728f7edba761eb58d92a7208c19eb54f95f47f33c3b059f2c5ce104745c3e18b	3cdc40851964008fda828cdb563538b8d695b87476cc890438bcf00de31f7e88
96	HKUST/HKUST-A/pattern_3.json	HKUST	kalpha1_kalpha2_pair	1.54439	1.54056	164	P-3m1	71	trigonal	Ni(HO)2	10	80	0.02	true	false	2,407	1.609204	0.958343	36	true	null	d4dd32bedb3b275c6c664c1bededbf3acdfc942f2b3f33c95a03c977de430bf5	9261df838fad87bab1c7f88339b8328d7e1c816ae3be8a6525c5b6b568879e89
97	HKUST/HKUST-A/pattern_8.json	HKUST	kalpha1_kalpha2_pair	1.54439	1.54056	62	Pnma	17	orthorhombic	PbSO4	10	160	0.025	true	false	3,565	3.402343	3.409095	13	false	null	b8c8a2feb8624f4789cd8d4c6ab1bdea6c3269b5095ab41b8e15a843e3209bde	bbefdfc4e5aecaa27ffe41031a58af5020b53605b17631eb024ff10a96b4f645
null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null
null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null	null

End of preview.

InformedXRD Benchmarks

This Hugging Face dataset repository hosts the NeurIPS Evaluations & Datasets artifact release associated with InformedXRD.

This dataset repo contains:

the frozen RRUFF-473 benchmark payload
the frozen RRUFF-325 benchmark payload
the 98-record one-pattern, one-label Cu-Kα opXRD surface (10–80° grid) with its exact record manifest and construction summary
a small reviewer subset with compact precomputed inference outputs
a compact aggregate extinction-group prior for calibration
manifests and metadata needed to reproduce the benchmark definitions

It does not contain:

training code
the broader PRX archival release
model checkpoints
raw ICSD structures, raw diffraction records, or large synthetic training corpora

Why these benchmarks exist

The paper's main benchmark contribution is not raw scale. It is a reproducible, auditable evaluation surface for real PXRD symmetry classification:

RRUFF-473 retains hard real-data cases and supports broad robustness analysis
RRUFF-325 is the cleaner downstream subset used for controlled calibration and error-structure analysis

Both benchmarks are tied to explicit curation logic and frozen artifact manifests.

Intended use

These datasets are intended for:

extinction-group evaluation on real powder diffraction patterns
hierarchy-aware rescoring of model predictions
benchmarking Top-k, prior-baseline, and stratified evaluation claims

The reviewer prior files contain only rounded aggregate extinction-group probabilities/log-priors and seen-class flags. They do not contain raw ICSD structures, formulas, atomic coordinates, raw diffraction records, or per-structure records. The larger trainready corpus used to derive that aggregate prior is not redistributed.

They are not intended as general-purpose training corpora.

The opXRD-derived surface in benchmark_payloads/opxrd/ is built from the opXRD database (Hollarek et al.), which is distributed openly via Zenodo without use restrictions; it is redistributed here as a resampled derived surface with attribution.

Croissant metadata

Hugging Face auto-generates core Croissant metadata for supported dataset repos. Because this artifact is distributed primarily as HDF5 plus CSV/JSON sidecars, the release also includes a self-contained Croissant JSON-LD file with core file metadata and Responsible AI fields at metadata/croissant_rai.jsonld.

Companion assets

The associated code, manifests, and reviewer notebooks live in the separate anonymous GitHub reproducibility repo:

neurips-ai-diffraction

The associated model checkpoints live in the separate Hugging Face model repo:

informedxrd/informedxrd-checkpoints

Release Status

This repository is intended to be a frozen reviewer-facing artifact. Future corrections, if any, should be versioned explicitly rather than silently replacing the submitted benchmark payloads.

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Total file size:

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