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The dataset generation failed because of a cast error
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 2 new columns ({'unique_id', 'Chemical Family'})
This happened while the csv dataset builder was generating data using
hf://datasets/suchonaakter/NaCAM-Atlas/gen2_voltage_ge_3_with_ids.csv (at revision 1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab), ['hf://datasets/suchonaakter/NaCAM-Atlas@1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab/gen2_final_voltage_predictions.csv', 'hf://datasets/suchonaakter/NaCAM-Atlas@1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab/gen2_voltage_ge_3_with_ids.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
serial: int64
unique_id: string
source_database: string
source_id: string
formula: string
Chemical Family: string
mace_voltage_mean: double
chgnet_voltage_mean: double
et_voltage: double
rf_voltage: double
gb_voltage: double
xgb_voltage: double
classical_mean_voltage: double
classical_std_voltage: double
-- schema metadata --
pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 2048
to
{'serial': Value('int64'), 'source_database': Value('string'), 'source_id': Value('string'), 'formula': Value('string'), 'mace_voltage_mean': Value('float64'), 'chgnet_voltage_mean': Value('float64'), 'et_voltage': Value('float64'), 'rf_voltage': Value('float64'), 'gb_voltage': Value('float64'), 'xgb_voltage': Value('float64'), 'classical_mean_voltage': Value('float64'), 'classical_std_voltage': Value('float64')}
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 2 new columns ({'unique_id', 'Chemical Family'})
This happened while the csv dataset builder was generating data using
hf://datasets/suchonaakter/NaCAM-Atlas/gen2_voltage_ge_3_with_ids.csv (at revision 1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab), ['hf://datasets/suchonaakter/NaCAM-Atlas@1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab/gen2_final_voltage_predictions.csv', 'hf://datasets/suchonaakter/NaCAM-Atlas@1c5ae16bdd9b1e0a0ddf4d7df71098735824c6ab/gen2_voltage_ge_3_with_ids.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.
serial int64 | source_database string | source_id string | formula string | mace_voltage_mean float64 | chgnet_voltage_mean float64 | et_voltage float64 | rf_voltage float64 | gb_voltage float64 | xgb_voltage float64 | classical_mean_voltage float64 | classical_std_voltage float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|
1 | aflow | ICSD_Ag2Mo3O16Te3_aflow:7f3454403188e580 | Ag2Te3Mo3O16 | 2.868144 | 2.663103 | 2.57051 | 2.45758 | 1.919475 | 2.320114 | 2.31692 | 0.246001 |
2 | aflow | ICSD_Ag4Ge2O8Zn2_aflow:2c420dce7b20e22a | ZnAg2GeO4 | 0.631884 | 1.493195 | 2.216267 | 2.022329 | 2.244884 | 2.002495 | 2.121494 | 0.109774 |
3 | aflow | ICSD_Ag4O8Si2Zn2_aflow:e885aec29cf45f69 | ZnSi(AgO2)2 | 0.065564 | 1.2168 | 2.386433 | 2.203824 | 2.321264 | 2.09088 | 2.2506 | 0.113073 |
4 | aflow | ICSD_Al10Ba2H2O18_aflow:59303eba7c915684 | BaAl5HO9 | 0.859985 | -1.104824 | 0.228233 | 0.341165 | -0.655754 | -0.437185 | -0.130885 | 0.424589 |
5 | aflow | ICSD_Al12Ca8H4O52Si12_aflow:a3ad51e4ae86dfb0 | Ca2Al3Si3HO13 | -0.061146 | -0.876897 | 1.42586 | 1.046991 | 0.325838 | 0.814186 | 0.903219 | 0.398472 |
6 | aflow | ICSD_Al12Li12_aflow:78f8cf98afe9e872 | LiAl | 0.05351 | -2.551958 | 0.232125 | 0.371544 | 0.026296 | 0.537953 | 0.29198 | 0.187752 |
7 | aflow | ICSD_Al1H1O10Si4_aflow:1b7525071825afc2 | AlSi4HO10 | 0.020309 | -0.027379 | 0.755148 | 0.974063 | 0.352699 | 0.924672 | 0.751645 | 0.244223 |
8 | aflow | ICSD_Al1H6K2Li1_aflow:2bb4661e5d4b3632 | K2LiAlH6 | -2.857054 | -2.184423 | 0.809134 | 0.777974 | 1.898716 | 0.682694 | 1.04213 | 0.496739 |
9 | aflow | ICSD_Al1O4P1_aflow:f96aa328b7bfbf53 | AlPO4 | -0.734624 | 0.224579 | 0.874725 | 0.814501 | 1.090067 | 0.755321 | 0.883653 | 0.126429 |
10 | aflow | ICSD_Al2Cl14Se2_aflow:308d6c83cece5368 | AlSeCl7 | 3.280946 | 3.358401 | 2.188319 | 2.00252 | 2.681621 | 2.153275 | 2.256433 | 0.255214 |
11 | aflow | ICSD_Al2Cl2O2_aflow:25bdf428f61bb47b | AlClO | 0.434146 | -0.288078 | 0.762681 | 1.074024 | 0.12492 | 0.599719 | 0.640336 | 0.342913 |
12 | aflow | ICSD_Al2H2Li2O10P2_aflow:3fca9378eecec304 | LiAlPHO5 | 2.764294 | 0.959768 | 1.575735 | 1.253982 | 1.808995 | 1.181783 | 1.455124 | 0.25246 |
13 | aflow | ICSD_Al2H4O9Si2_aflow:18a557fea9ef05e0 | Al2Si2H4O9 | 0.793124 | 0.193458 | 1.487973 | 1.619752 | 1.632778 | 2.087198 | 1.706925 | 0.22674 |
14 | aflow | ICSD_Al2K2O16Si6_aflow:4da602f2688c7aca | KAlSi3O8 | 0.083258 | -0.266113 | 0.783202 | 0.551326 | -0.218398 | 0.522114 | 0.409561 | 0.376399 |
15 | aflow | ICSD_Al2K2O16Si6_aflow:d0e8e936fa2f8fc8 | KAlSi3O8 | -1.161958 | -0.458409 | 0.911293 | 0.545936 | 0.244648 | 0.60582 | 0.576924 | 0.236646 |
16 | aflow | ICSD_Al3O12P3_aflow:32a3c522a0fd0a9b | AlPO4 | -1.282285 | 0.094131 | -0.084687 | 0.625423 | 0.001872 | 0.220741 | 0.190837 | 0.274491 |
17 | aflow | ICSD_Al4Ba12H4O16_aflow:fb0390e8f905b145 | Ba3AlHO4 | -1.798938 | -1.773827 | 0.5262 | -0.259478 | 0.174619 | -0.599625 | -0.039571 | 0.426613 |
18 | aflow | ICSD_Al4Br12_aflow:2c2da853212ac013 | AlBr3 | 0.090451 | 0.225405 | 1.832752 | 1.873234 | 2.109724 | 2.099288 | 1.97875 | 0.126622 |
19 | aflow | ICSD_Al4C4F20O12Sr8_aflow:2a596783b828e9c1 | Sr2AlCO3F5 | -0.578911 | -0.933204 | 0.793747 | 0.726788 | -0.805191 | 0.360085 | 0.268857 | 0.641699 |
20 | aflow | ICSD_Al4Cl16Mg2_aflow:8caed547d347772d | Mg(AlCl4)2 | 0.232832 | 1.26963 | 1.226836 | 1.219939 | 0.856371 | 1.143053 | 1.11155 | 0.150953 |
21 | aflow | ICSD_Al4Cs4O16Si4_aflow:014002f951e6ba1a | CsAlSiO4 | -1.646208 | -1.09861 | 0.481046 | 0.304714 | -0.656952 | -0.210745 | -0.020484 | 0.446816 |
22 | aflow | ICSD_Al4Cs4O16Si4_aflow:7fa09e58d13ae850 | CsAlSiO4 | -1.503508 | -1.150353 | 0.728067 | 0.42043 | -1.366767 | -0.074226 | -0.073124 | 0.799846 |
23 | aflow | ICSD_Al4H4O16Si4_aflow:894598757c7cb674 | AlSiHO4 | 1.792186 | -0.384544 | 0.953507 | 1.394822 | 0.837424 | 1.554472 | 1.185056 | 0.297881 |
24 | aflow | ICSD_Al4H4O8_aflow:18b93488ff26806a | AlHO2 | 0.266458 | -0.900703 | 1.041633 | 1.557013 | 1.256034 | 1.727304 | 1.395496 | 0.264978 |
25 | aflow | ICSD_Al4H4O8_aflow:1c1fff9e15dcd9ce | AlHO2 | -0.289551 | -0.68494 | 1.137398 | 1.632418 | 1.489851 | 1.641483 | 1.475287 | 0.20414 |
26 | aflow | ICSD_Al4H8O18Si4_aflow:32affb6baaf684b0 | Al2Si2H4O9 | 0.197581 | 0.273444 | 0.928468 | 1.605315 | 0.849461 | 1.917696 | 1.325235 | 0.450899 |
27 | aflow | ICSD_Al4O16Rb4Si4_aflow:450946a8e92cebef | RbAlSiO4 | -1.766271 | -0.761705 | 1.078735 | 0.645513 | -0.03942 | 0.260935 | 0.486441 | 0.419374 |
28 | aflow | ICSD_Al4O6_aflow:d8838407a3904b8d | Al2O3 | -0.814346 | -2.730454 | 0.550313 | 1.120511 | 1.154833 | 0.917115 | 0.935693 | 0.240334 |
29 | aflow | ICSD_Al8Ba4Ge8O32_aflow:a136780e46e451c4 | BaAl2(GeO4)2 | 0.168126 | -0.525595 | 0.896829 | 1.276542 | 1.520548 | 1.41042 | 1.276085 | 0.235395 |
30 | aflow | ICSD_Al8Ca8H40_aflow:10b63aa4e67b8339 | CaAlH5 | -2.681192 | -2.333794 | 1.122259 | 1.11418 | 1.016354 | 1.473288 | 1.18152 | 0.173533 |
31 | aflow | ICSD_Al8F40Sr8_aflow:e56997bd36510758 | SrAlF5 | -0.908377 | -0.982253 | 0.994186 | 0.955147 | 0.564261 | 1.055759 | 0.892338 | 0.192781 |
32 | aflow | ICSD_Al8H24O24_aflow:09acc701b88d08f0 | Al(HO)3 | 0.251632 | 0.168505 | 1.188141 | 1.666349 | 1.463956 | 1.997199 | 1.578911 | 0.29518 |
33 | aflow | ICSD_Al8H24O24_aflow:3370be22a0652a2e | Al(HO)3 | 0.523332 | 0.125078 | 1.205304 | 1.656191 | 1.788281 | 2.003913 | 1.663422 | 0.292168 |
34 | aflow | ICSD_Al8H24O24_aflow:d6907dd410631237 | Al(HO)3 | 0.426294 | 0.157369 | 1.15003 | 1.669692 | 1.52292 | 2.004301 | 1.586736 | 0.306605 |
35 | aflow | ICSD_Al8H6O30P6_aflow:d59d004c1ecc70e1 | Al4P3(HO5)3 | 0.860146 | 0.110763 | 1.235912 | 1.501338 | 1.17146 | 1.841377 | 1.437522 | 0.263916 |
36 | aflow | ICSD_Al8O20Si4_aflow:104617f1fd94b029 | Al2SiO5 | -0.591433 | -1.61249 | 0.803096 | 1.108987 | 0.357595 | 0.952392 | 0.805518 | 0.280315 |
37 | aflow | ICSD_Al8O32Si8Sr4_aflow:9a9f6a9a4ea5f7c1 | SrAl2(SiO4)2 | -0.400422 | -0.79105 | 0.826826 | 0.93134 | 0.421907 | 0.636069 | 0.704035 | 0.194268 |
38 | aflow | ICSD_B10Ca4Cl2H4O20_aflow:58055a569bc03be0 | Ca2B5H2ClO10 | -2.539752 | 0.50525 | 0.992455 | 0.94525 | 0.659774 | 1.154411 | 0.937973 | 0.178369 |
39 | aflow | ICSD_B12Ca4H12O28_aflow:25e9827b9b8f2353 | CaB3H3O7 | -1.458799 | 0.313379 | 1.295386 | 1.152843 | 1.712336 | 2.321259 | 1.620456 | 0.453844 |
40 | aflow | ICSD_B12H4Ho8O32_aflow:e5fe5467353d70a4 | Ho2B3HO8 | -3.586789 | -0.176747 | 0.822225 | 0.40611 | -0.436091 | 0.305535 | 0.274445 | 0.453659 |
41 | aflow | ICSD_B12Li4O20_aflow:2f3baeaba8331eef | LiB3O5 | -3.320392 | 0.803153 | 0.903501 | 0.99548 | -0.168067 | 1.029719 | 0.690158 | 0.497641 |
42 | aflow | ICSD_B12N12O12Sr12_aflow:e58523ddacdbf48a | SrBNO | -2.277845 | -1.143709 | 1.057421 | 0.746461 | -0.036855 | 0.724369 | 0.622849 | 0.403004 |
43 | aflow | ICSD_B2Cd2Li2O6_aflow:5edb25404f602808 | LiCdBO3 | -1.475482 | -0.096058 | 1.530813 | 1.679381 | 1.921173 | 1.506579 | 1.659486 | 0.164934 |
44 | aflow | ICSD_B2Li2_aflow:64067954580b61a8 | LiB | -3.918286 | -1.308151 | 1.113565 | 0.956245 | 2.18768 | 1.300015 | 1.389376 | 0.476694 |
45 | aflow | ICSD_B4Be4Ca2F2K2O12_aflow:580234dacd2994c5 | KCaBe2B2O6F | -2.123287 | 0.335851 | 0.997773 | 0.780261 | 0.156686 | 0.415161 | 0.58747 | 0.324338 |
46 | aflow | ICSD_B4Be4F2K2O12Sr2_aflow:c94bc1b1cd540423 | KSrBe2B2O6F | -2.187123 | 0.188743 | 0.898063 | 0.787335 | -0.103325 | 0.220599 | 0.450668 | 0.410289 |
47 | aflow | ICSD_B4Bi4O16Pb4_aflow:951c422cf71bb73a | BiBPbO4 | 0.376103 | 1.346165 | 1.513132 | 2.059154 | 2.142739 | 1.980156 | 1.923795 | 0.243967 |
48 | aflow | ICSD_B4Li4_aflow:aae853a7d634b71b | LiB | -3.728312 | -1.28188 | 0.765281 | 0.690951 | 0.628565 | 0.654932 | 0.684932 | 0.051404 |
49 | aflow | ICSD_B4Li6O12Sc2_aflow:513ca037b523a3c2 | Li3Sc(BO3)2 | -2.703483 | -0.303125 | 0.874376 | 0.707889 | 0.184668 | 0.712818 | 0.619938 | 0.260077 |
50 | aflow | ICSD_B4N4_aflow:0df4010c4c8a315d | BN | -5.94983 | -0.576217 | 0.623611 | 0.885675 | 0.391878 | 1.259092 | 0.790064 | 0.322253 |
51 | aflow | ICSD_B4N4_aflow:7b7f919191e3fb3c | BN | -10.562256 | 0.569391 | 1.125552 | 1.027188 | 0.978233 | 1.55546 | 1.171608 | 0.227879 |
52 | aflow | ICSD_B4O2_aflow:073ae0b97c5e57b0 | B2O | -4.196832 | 0.919636 | 0.102463 | 0.648685 | -0.758046 | 0.99437 | 0.246868 | 0.661612 |
53 | aflow | ICSD_B8Be4Ca4O20_aflow:b04898936c484009 | CaBeB2O5 | -2.481645 | 0.261218 | 0.806517 | 0.835211 | 0.35265 | 0.70049 | 0.673717 | 0.19204 |
54 | aflow | ICSD_B8Ca4H12_aflow:3e2ed62b3fd5c9f1 | CaB2H3 | -2.73182 | -0.738796 | 0.874086 | 0.924034 | 0.389337 | 1.151816 | 0.834818 | 0.277688 |
55 | aflow | ICSD_Ba2Be2F2O8P2_aflow:3433db6fec857d0d | BaBePO4F | -0.422791 | 0.320474 | 0.273649 | 0.185588 | -0.666599 | -0.168297 | -0.093915 | 0.369704 |
56 | aflow | ICSD_Ba2F6H2_aflow:28a34c8f956c98f6 | BaHF3 | -0.306295 | -0.173743 | 0.122948 | 0.216548 | -0.323363 | -0.047682 | -0.007887 | 0.205303 |
57 | aflow | ICSD_Ba3O15Ti6_aflow:3ff105885ff3c739 | BaTi2O5 | 0.373734 | 0.10424 | 0.293061 | 0.700098 | 0.171277 | -0.226769 | 0.234417 | 0.330521 |
58 | aflow | ICSD_Ba4Bi4O12_aflow:c6ce5c164077139a | BaBiO3 | 1.997804 | 1.264528 | 0.818247 | 1.026954 | 1.877984 | 1.23143 | 1.238654 | 0.396974 |
59 | aflow | ICSD_Ba4F8_aflow:471838f4e318cd45 | BaF2 | 1.052536 | -1.395176 | 0.880396 | 0.27636 | 0.543645 | 0.225181 | 0.481396 | 0.260174 |
60 | aflow | ICSD_Ba4Ga8Ge8O32_aflow:1151a660146d2412 | BaGa2(GeO4)2 | 0.151317 | 0.625642 | 0.927511 | 1.370675 | 1.531738 | 1.582658 | 1.353145 | 0.257897 |
61 | aflow | ICSD_Ba4Ga8O32Si8_aflow:30cdf244ae76d18b | BaGa2(SiO4)2 | -0.634243 | -0.208108 | 0.818866 | 1.216701 | 1.525783 | 1.250014 | 1.202841 | 0.252064 |
62 | aflow | ICSD_Ba4Li8O28P8_aflow:c6a27275625ef0f4 | BaLi2P2O7 | 0.177515 | -0.21082 | 0.606435 | 0.573254 | -0.365692 | 0.253196 | 0.266798 | 0.390352 |
63 | aflow | ICSD_Ba4O20Si8_aflow:838aefe2dc31fac1 | BaSi2O5 | -0.84491 | -0.77696 | 1.051219 | 0.382764 | -0.00937 | 0.232354 | 0.414241 | 0.393466 |
64 | aflow | ICSD_Ba4O32Te4V8_aflow:e6e36c2e35bd39fb | BaV2TeO8 | 1.768031 | 1.659324 | 0.988942 | 1.718124 | 2.272044 | 1.970106 | 1.737304 | 0.474488 |
65 | aflow | ICSD_Ba8Br16_aflow:12e881e9641c9799 | BaBr2 | -0.440064 | -0.462993 | 1.053202 | 0.946982 | 1.102569 | 0.976247 | 1.01975 | 0.061575 |
66 | aflow | ICSD_Ba8Cl16_aflow:b6bbcea6bb18c0a6 | BaCl2 | -0.117138 | 0.030954 | 0.641919 | 0.317613 | 0.612664 | 0.221605 | 0.44845 | 0.182328 |
67 | aflow | ICSD_Ba8Mg4O32P8_aflow:f440d15274761628 | Ba2Mg(PO4)2 | -0.306297 | -0.41383 | 0.217604 | 0.43472 | -0.138532 | 0.2672 | 0.195248 | 0.208826 |
68 | aflow | ICSD_Ba8O16Ti4_aflow:84f61966a6213505 | Ba2TiO4 | -1.025241 | -0.423675 | 0.386968 | 0.303948 | 0.249349 | -0.028439 | 0.227957 | 0.155929 |
69 | aflow | ICSD_Ba8O16V4_aflow:8f09a2dc9b50180b | Ba2VO4 | -0.52421 | -1.07267 | 0.469905 | 0.495378 | 0.856337 | 0.481222 | 0.57571 | 0.162271 |
70 | aflow | ICSD_Ba8O32W8_aflow:3b34d3299e7a1251 | BaWO4 | 1.087884 | 0.834624 | 1.353583 | 1.459508 | 2.371511 | 1.429567 | 1.653542 | 0.416314 |
71 | aflow | ICSD_Be2F5Rb1_aflow:ba63893960c67817 | RbBe2F5 | -1.692665 | 0.696992 | 0.780986 | 0.413806 | -0.101936 | -0.18733 | 0.226381 | 0.394228 |
72 | aflow | ICSD_Be4Ca4F4O16P4_aflow:13d7ffe0f6d143d0 | CaBePO4F | 0.269229 | 0.550765 | 0.922771 | 1.038028 | 0.216808 | 0.698563 | 0.719043 | 0.314609 |
73 | aflow | ICSD_Be4F16K8_aflow:80bbb5d9640a7716 | K2BeF4 | -1.139811 | 0.817212 | 1.225176 | 0.648584 | 0.750038 | 0.241571 | 0.716342 | 0.350016 |
74 | aflow | ICSD_Be4F16Rb8_aflow:4b70ae6322207f96 | Rb2BeF4 | -1.591001 | 0.462521 | 1.275698 | 0.541205 | 1.054837 | 0.210968 | 0.770677 | 0.418845 |
75 | aflow | ICSD_Be4K8O8_aflow:3bbaa4f5f788cd08 | K2BeO2 | -0.548428 | 0.415009 | 0.910768 | 0.604518 | 0.618211 | 0.247853 | 0.595337 | 0.234973 |
76 | aflow | ICSD_Be8Ca4O32P8_aflow:1eeefc72d34b5317 | CaBe2(PO4)2 | 0.400884 | 1.414743 | 1.064455 | 1.017799 | 0.743488 | 1.366478 | 1.048055 | 0.220986 |
77 | aflow | ICSD_Bi12Ga1O21_aflow:35aa417a27337e75 | Ga(Bi4O7)3 | 2.481458 | 2.403757 | 1.55424 | 1.643246 | 1.387248 | 1.533811 | 1.529636 | 0.09193 |
78 | aflow | ICSD_Bi2Cl6_aflow:67288de1afb78068 | BiCl3 | 2.880227 | 3.096079 | 2.26082 | 2.002335 | 2.089849 | 2.157603 | 2.127652 | 0.094557 |
79 | aflow | ICSD_Bi2H2O14Sr8_aflow:32cfb87acfa14d46 | Sr4BiHO7 | 1.417429 | 0.856861 | 0.235756 | 0.437193 | 0.626805 | 0.026301 | 0.331514 | 0.223992 |
80 | aflow | ICSD_Bi2O8Sb2_aflow:570d327bf22ce65c | BiSbO4 | 3.024674 | 2.733392 | 2.733757 | 2.271056 | 2.704708 | 2.418308 | 2.531958 | 0.194648 |
81 | aflow | ICSD_Bi4Br12_aflow:3f2326d04aabc1c1 | BiBr3 | 2.463308 | 2.976589 | 1.941991 | 1.781415 | 1.977136 | 1.902821 | 1.900841 | 0.073792 |
82 | aflow | ICSD_Bi4I12O36_aflow:77fd4dd4491bf5ce | Bi(IO3)3 | 3.231647 | 3.620414 | 2.870888 | 2.562018 | 2.175339 | 2.590823 | 2.549767 | 0.247564 |
83 | aflow | ICSD_Bi4I4S4_aflow:a0302efdf8781590 | BiSI | 1.245488 | 2.178401 | 1.742395 | 1.681154 | 1.541542 | 1.708639 | 1.668433 | 0.076403 |
84 | aflow | ICSD_Bi8O24W4_aflow:fd56d7fb81e69a00 | Bi2WO6 | 2.051082 | 2.798247 | 2.259316 | 2.2961 | 2.568646 | 2.192975 | 2.329259 | 0.143066 |
85 | aflow | ICSD_Br12Ge4Rb4_aflow:7d02da8791acc12f | RbGeBr3 | 1.573817 | 0.928547 | 2.038625 | 1.965598 | 2.320558 | 2.267096 | 2.147969 | 0.149326 |
86 | aflow | ICSD_Br12Hg6Se4Zr2_aflow:dcdd13d029df5904 | ZrHg3(SeBr3)2 | 1.336182 | 0.729343 | 1.491634 | 1.535883 | 1.667653 | 1.815277 | 1.627612 | 0.12622 |
87 | aflow | ICSD_Br4S4Sb4_aflow:746d49ac4acb0389 | SbSBr | 2.484087 | 1.977723 | 2.030701 | 1.981538 | 2.086559 | 2.276749 | 2.093887 | 0.111923 |
88 | aflow | ICSD_Br4S4Sb4_aflow:b661b21b9a789415 | SbSBr | 2.29337 | 2.426165 | 2.023364 | 1.93513 | 1.954491 | 2.185696 | 2.02467 | 0.098582 |
89 | aflow | ICSD_Br6Li12N2_aflow:2db323501944ddde | Li6Br3N | -1.325059 | -0.200265 | 1.228667 | 1.214049 | 1.352688 | 1.291602 | 1.271752 | 0.055069 |
90 | aflow | ICSD_Br8Hg8Pb4S8_aflow:e6228177f37d868d | Hg2Pb(SBr)2 | 1.655994 | 0.596059 | 1.115479 | 1.36791 | 1.793687 | 1.597268 | 1.468586 | 0.25351 |
91 | aflow | ICSD_Br8Sr4_aflow:94a3d1a1adc34827 | SrBr2 | -0.536361 | -0.365178 | 1.630611 | 1.479705 | 1.868882 | 1.513618 | 1.623204 | 0.152491 |
92 | aflow | ICSD_C12H40N4O36P12Sr4_aflow:742cb376371edcdb | SrP3H10C3NO9 | -0.120678 | 0.640497 | 0.966778 | 0.997567 | 1.254454 | 1.890276 | 1.277269 | 0.371126 |
93 | aflow | ICSD_C1K4O4_aflow:67f31206bb13e60a | K4CO4 | -2.370969 | -0.568184 | 1.047698 | 0.673421 | 1.597285 | 0.578512 | 0.974229 | 0.400211 |
94 | aflow | ICSD_C1Li4O4_aflow:654e88cca2086386 | Li4CO4 | -1.00638 | -0.601794 | 1.317478 | 0.989385 | 1.212284 | 0.779261 | 1.074602 | 0.207626 |
95 | aflow | ICSD_C28Ho16_aflow:19c32662730b8d06 | Ho4C7 | -7.268148 | -1.717701 | 0.281808 | 0.127928 | -0.292165 | 0.160997 | 0.069642 | 0.2166 |
96 | aflow | ICSD_C2Ca2O6_aflow:c703b43d6ea64c82 | CaCO3 | -0.348001 | -0.248231 | 1.563565 | 1.220051 | -0.089002 | 1.020256 | 0.928718 | 0.618878 |
97 | aflow | ICSD_C2K2N2_aflow:2f21df6886987978 | KCN | -0.537425 | -2.34234 | 1.346792 | 1.15745 | 1.373356 | 1.545762 | 1.35584 | 0.137675 |
98 | aflow | ICSD_C2O8Rb8_aflow:234b99fa096e3080 | Rb4CO4 | -2.775036 | -0.860437 | 0.902613 | 0.377551 | 1.665343 | 0.235794 | 0.795325 | 0.560369 |
99 | aflow | ICSD_C4Cs4H4O12_aflow:5973bed5b4a80dcb | CsHCO3 | -0.043856 | 0.162104 | 0.031954 | 0.235909 | -1.081129 | 0.095105 | -0.17954 | 0.525742 |
100 | aflow | ICSD_C4H12K4N4_aflow:f008d42d10cece1b | KH3CN | -4.294095 | -0.528576 | 0.743307 | 0.673517 | 0.555572 | 1.100596 | 0.768248 | 0.203275 |
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