Datasets:

colabfit
/

OC20_S2EF_train_20M

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers string	nsites int32	nelements int32	nperiodic_dimensions int32	dimension_types string	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string
PO_1000062390021986557701388	10000623900219865577013881556264947838399649006557334919080070530923544015119670225646423611561947803431369806630179765631770254941572625222066476978645035	2025-04-16T15:43:10	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-232.035488	[ [ -0.02341354, -0.45040616, -0.03698534 ], [ -0.05563947, 0.02089609, -0.04001319 ], [ 0.01555629, 0.00988172, 0.006646 ], [ -0.13511628, -0.18649823, 0.0489606 ], [ 0.04425723, -0.046217, -0.15466561 ], [ -0.000158, 0.11342264,...	null	null	null	null	null	0.604975	null	1.179501	0.246212	null	CO_1050258819773961653162246	10502588197739616531622465866598353959475668167843575477682233687150734106029967273002104345696916415371271642549386871926791006173644351000301878508331949	5762346062645524835765294860050793150418230542575284511265356164327771640352355086691354110555076604744355448579355322286016116355009357203813619098630350	[ [ 11.69366148, 0, 0 ], [ 0, 16.01551844, 5.33850615 ], [ 0, 0, 32.03103688 ] ]	[ [ 0, 13.34626531, 16.39236802 ], [ 0.43780613, 8.12127754, 21.82416376 ], [ 0, 2.66925313, 16.39236802 ], [ 3.02202802, 9.83143798, 23.2788312 ], [ 2.92341537, 4.36848922, 18.09160412 ], [ 2.92341537, 15.04550141, 18.0916041...	[ true, true, true ]	CH3Au24Pb48	Au24CH3Pb48	A48B24C3D	[ "Au", "C", "H", "Pb" ]	[ 0.3157894736842105, 0.013157894736842105, 0.039473684210526314, 0.631578947368421 ]	[82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 6, 1, 1, 1]	76	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_2047__config_4362", "OC20_S2EF_train_all__file_2047__config_4362" ]	[ "system:random1956529", "file:2047.extxyz", "materials_project_id:mp-22795", "frame:frame18" ]	data/MD/3340/MD_1136594783144473203143340.json	data/MD/1047/MD_1041204249880663155781047.json	null
PO_1000031180030249303230355	10000311800302493032303552479119636433821339441065218038775267038327592694353688469897596704532172585157509176376220719609391053249938682533726389624298396	2025-04-16T16:48:31	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-452.868658	[ [ -0.01209803, 0.07628876, -0.10986106 ], [ -0.10792167, -0.01632959, -0.03950702 ], [ -0.09973483, -0.06304746, -0.26763292 ], [ -0.01272022, 0.02180891, -0.06857429 ], [ -0.02398516, 0.10703783, -0.00051152 ], [ 0.05549, 0.039...	null	null	null	null	null	-2.899715	null	1.418341	0.46774	null	CO_6337116378370716383642574	6337116378370716383642574177111708978263367599687224633837745051352072696589268265719200206682604948827285768587394971651496445840991725594054238140769901	9033361782740106566816426209284645005926172114541394486639464656136626255068465471171458870359836682457078629867093723673381646380793526943126867879855579	[ [ 8.74350622, 0, 0 ], [ 0, 9.09882872, 0 ], [ 0, 0, 31.51926726 ] ]	[ [ 4.89061603, 5.55928017, 16.55829309 ], [ 4.95218876, 1.09194625, 19.17942054 ], [ 3.85289019, 2.52633729, 16.55829309 ], [ 3.82850963, 7.05947394, 19.17787831 ], [ 0.51886292, 2.52633729, 16.55829309 ], [ 0.51533701, 6.9600473...	[ true, true, true ]	C2H2Co8Mo24O2Zr16	CCo4HMo12OZr8	A12B8C4DEF	[ "C", "Co", "H", "Mo", "O", "Zr" ]	[ 0.037037037037037035, 0.14814814814814814, 0.037037037037037035, 0.4444444444444444, 0.037037037037037035, 0.2962962962962963 ]	[40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 27, 27, 27, 27, 27, 27, 27, 27, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 6, 6, 1, 1, 8, 8]	54	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1931__config_4300", "OC20_S2EF_train_all__file_1931__config_4300", "OC20_IS2RES_train__file_random1556237__config_114" ]	[ "frame:frame114", "system:random1556237", "materials_project_id:mp-1215659", "file:1931.extxyz", "frame:114", "file:random1556237.extxyz", "open_catalyst_id:random1556237", "last_traj_frame:false" ]	data/MD/9514/MD_1104555494953936137739514.json	data/MD/8596/MD_8958159816361277187748596.json	null
PO_1000058804277198213948847	1000058804277198213948847316758841422038346612843710460596938680592357342758800633440288705927443650903870049017943802963289230278821233836460102159029280	2025-04-16T16:47:26	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-384.27899	[ [ -0.00108183, 0.09353367, 0.4677804 ], [ 0.00282303, 0.01334919, -0.29012286 ], [ -0.02580643, 0.01809595, 0.38869626 ], [ -0.02580405, -0.03417713, -0.28092421 ], [ -0.02159839, 0.04248943, -0.24958969 ], [ 0.00730674, -0.1911...	null	null	null	null	null	-0.407726	null	0.82065	0.225471	null	CO_7526468752989824062261518	7526468752989824062261518007338314884390695233805449029249407550522360191215057184914096981702781730265243739624957902542993404768957277337792856013800268	9541831561712883138542569765697415628397644475259614049727804290295873461064203173375401896604745600617452205427943028631375250023162133930717112508171266	[ [ 10.20661031, 0, 0 ], [ 2.55165258, 18.25031568, -2.55165258 ], [ 0, 0, 30.61983092 ] ]	[ [ 5.10330516, 9.12515784, 9.88765363 ], [ 0, 0, 14.99095879 ], [ 2.55165258, 0, 12.43930631 ], [ 2.55165258, 9.12515784, 12.43930641 ], [ 5.10330516, 13.68773676, 12.43930631 ], [ 5.10330516, 4.56257892, 12.43930621 ], [...	[ true, true, true ]	CAg64Zr32	Ag64CZr32	A64B32C	[ "Ag", "C", "Zr" ]	[ 0.6597938144329897, 0.010309278350515464, 0.32989690721649484 ]	[40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 6]	97	3	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3524__config_4793", "OC20_S2EF_train_all__file_3524__config_4793", "OC20_IS2RES_train__file_random711716__config_107" ]	[ "materials_project_id:mp-1008601", "file:3524.extxyz", "system:random711716", "frame:frame107", "frame:107", "open_catalyst_id:random711716", "last_traj_frame:false", "file:random711716.extxyz" ]	data/MD/3066/MD_8752395374524677695203066.json	data/MD/1022/MD_1590983231891911228461022.json	null
PO_1000011020115788814024421	10000110201157888140244214790168236509928085528020566213365905049634844334175462852066457621213358480149063070492601152358847539308314992236318759791585834	2025-04-16T16:46:17	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-190.24888	[ [ 0.01252966, 0.01649743, 0.0003781 ], [ 0.06004998, -0.29964525, 0.01904904 ], [ -0.05852462, -0.00394884, 0.00582013 ], [ -0.02559946, 0.18534253, -0.216322 ], [ 0.00449754, 0.17735118, -0.07272905 ], [ -0.00170447, -0.2631218...	null	null	null	null	null	2.476487	null	0.876862	0.263958	null	CO_1202584207584513245678054	12025842075845132456780543323537170386255294105336532906706426038990367883326164803956371676472765647287037891602635419415784534981146638385333608043569675	11243183254457531692111547741776790444058470761738978752188148298884621978876354446633571251244278050505847924394751041352265582892139428026325532104183173	[ [ 11.06506585, 0, -0.6367152 ], [ -2.06883953, 14.83295724, -3.09129279 ], [ 0, 0, 29.77775812 ] ]	[ [ -0.09866832, 10.6301944, 15.26437065 ], [ 6.91142636, 6.53314324, 15.08985756 ], [ -0.8284929, 6.14518472, 17.50633913 ], [ 6.96087816, 9.91424049, 13.27812934 ], [ 6.18420578, 9.06936043, 15.90832541 ], [ 0.67674742, 7.948270...	[ true, true, true ]	H2Au32N2OSn12Sr12	Au32H2N2OSn12Sr12	A32B12C12D2E2F	[ "Au", "H", "N", "O", "Sn", "Sr" ]	[ 0.5245901639344263, 0.03278688524590164, 0.03278688524590164, 0.01639344262295082, 0.19672131147540983, 0.19672131147540983 ]	[79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 7, 7, 1, 1, 8]	61	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1655__config_3795", "OC20_S2EF_train_all__file_1655__config_3795", "OC20_IS2RES_train__file_random2025877__config_207" ]	[ "materials_project_id:mp-1218548", "frame:frame207", "file:1655.extxyz", "system:random2025877", "file:random2025877.extxyz", "open_catalyst_id:random2025877", "last_traj_frame:false", "frame:207" ]	data/MD/5021/MD_1057278443593051616915021.json	data/MD/6520/MD_4680627091582079032826520.json	null
PO_1000029450002638176687702	1000029450002638176687702136908563995347476657900500121652282698833475105691320263603722905532541075561831680299755758346185670520369639469583051249250521	2025-04-16T16:45:28	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-121.439261	[ [ 0.05327201, 0.06408618, 0.74467785 ], [ 0.05948536, 0.03642148, -0.0996669 ], [ 0.09703518, -0.05806691, -0.02514556 ], [ -0.04849698, -0.11777184, 0.71034561 ], [ -0.05783879, 0.06013309, -0.0411518 ], [ -0.0207247, 0.0429403...	null	null	null	null	null	-2.071054	null	0.758673	0.229349	null	CO_2219574395891391915852665	2219574395891391915852665512055649900066766690244797752583278950041210439874421178499902745162133519405337738687763254559924108954227121173078275885937209	6238315234207707721002336637222987750675418185278924150786746471474488777106780392356015805542185402857565884439580561298003926036002111890751237022408389	[ [ 12.73368846, 0, 0 ], [ 6.36684423, 11.02769769, 0 ], [ 0, 0, 31.19103927 ] ]	[ [ 6.36684417, 3.67589919, 12.99626647 ], [ 12.59465817, -0.05954725, 18.05811114 ], [ 3.18342218, 1.83794965, 15.59551964 ], [ 9.55026628, 9.18974804, 12.99626647 ], [ 15.76843623, 5.54514986, 17.98899366 ], [ 6.36684429, 7.3517...	[ true, true, true ]	C2H4Hg36O2Zr12	CH2Hg18OZr6	A18B6C2DE	[ "C", "H", "Hg", "O", "Zr" ]	[ 0.03571428571428571, 0.07142857142857142, 0.6428571428571429, 0.03571428571428571, 0.21428571428571427 ]	[40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 6, 6, 1, 1, 1, 1, 8, 8]	56	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3226__config_4680", "OC20_S2EF_train_all__file_3226__config_4680", "OC20_IS2RES_train__file_random807441__config_180" ]	[ "file:3226.extxyz", "system:random807441", "frame:frame180", "materials_project_id:mp-1608", "file:random807441.extxyz", "open_catalyst_id:random807441", "frame:180", "last_traj_frame:false" ]	data/MD/0477/MD_4726354551759349104830477.json	data/MD/3736/MD_1642798593578763269403736.json	null
PO_1000014382847443084282621	10000143828474430842826211713262573657321043890362144540865286868351782071827210330571403130628752143944489767755313317112140152325305757282577121970166923	2025-04-16T17:35:02	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-484.241422	[ [ 1.03803742, 0.19402876, -0.1552032 ], [ -0.29456379, 0.41167554, -0.01489414 ], [ 0.46955823, 0.04242303, -0.61891405 ], [ -0.34834124, -0.15859925, 0.09930628 ], [ 0.86003286, 0.1360875, -0.04961988 ], [ 1.16929953, 0.2648239...	null	null	null	null	null	6.612821	null	4.978388	1.080339	null	CO_1082211909884885930936483	1082211909884885930936483217987994084892018957283582394563689033141149428105960832489958283788981069125477648937614939516124950522323568534214998971644098	6487428751964386980070414134064884987770903225466784001843776551560155238282891988191841035370610808953654934786153400668007377000993603246961893509319415	[ [ 24.63657917, 0, -3.57335701 ], [ -27.63992591, 5.44617627, 0 ], [ 0, 0, 35.7335701 ] ]	[ [ 3.76054506, 3.05728403, 25.18981965 ], [ -8.33605863, 3.13618485, 28.56587118 ], [ 5.19696278, 0.75074625, 26.87604373 ], [ 17.63624613, 0.67538081, 26.79980205 ], [ -14.65964675, 3.04088739, 26.97166809 ], [ -2.28235079, 3.03...	[ true, true, true ]	C2H4Co12Cr24O2Se48	CCo6Cr12H2OSe24	A24B12C6D2EF	[ "C", "Co", "Cr", "H", "O", "Se" ]	[ 0.021739130434782608, 0.13043478260869565, 0.2608695652173913, 0.043478260869565216, 0.021739130434782608, 0.5217391304347826 ]	[24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 1, 1, 8, 8]	92	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_2610__config_2389", "OC20_S2EF_train_all__file_2610__config_2389", "OC20_IS2RES_train__file_random1664389__config_6" ]	[ "file:2610.extxyz", "frame:frame6", "materials_project_id:mp-1078160", "system:random1664389", "file:random1664389.extxyz", "last_traj_frame:false", "open_catalyst_id:random1664389", "frame:6" ]	data/MD/5031/MD_6733760901706052487165031.json	data/MD/5085/MD_1204172453770651499515085.json	null
PO_1000045506338423840497048	10000455063384238404970480262362721287610146255626081972902579874456358510772261388486418725550364083392493169342814852337282748641893058342357667311423923	2025-04-16T17:33:31	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-255.716399	[ [ 0.00164928, 0.00230504, 0.00966876 ], [ -0.00000633, -0.00511221, -0.18812853 ], [ -0.01274372, 0.00640859, 0.01231439 ], [ -0.00000105, 0.57990057, 0.19400504 ], [ -0.0026248, 0.00706373, -0.00434126 ], [ -0.14296019, 0.02096...	null	null	null	null	null	-1.987444	null	0.642202	0.231294	null	CO_4678955228378777449907372	4678955228378777449907372183157513304718831288815411864886700802279446672096415584458474312455714838918134266598929652431729382727312274876475759519499088	3863848651598883010311282385297026137381815883099795448460147811553614222210502896143331923082105793278769892977948754093532577653470750157478347497452999	[ [ 12.23680269, 0, 0 ], [ 0, 14.92875932, -1.31952837 ], [ 0, 0, 28.36985993 ] ]	[ [ 6.13239315, 4.74603129, 15.83150576 ], [ 3.05920067, 7.34774873, 13.97875366 ], [ 6.11840134, 2.21598771, 12.65922529 ], [ 3.05920067, 4.54860636, 10.67993273 ], [ 1.58006026, 2.43906249, 15.4483872 ], [ 4.58880101, 4.78186822...	[ true, true, true ]	C2Ga48OY16	C2Ga48OY16	A48B16C2D	[ "C", "Ga", "O", "Y" ]	[ 0.029850746268656716, 0.7164179104477612, 0.014925373134328358, 0.23880597014925373 ]	[31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 6, 6, 8]	67	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1093__config_3323", "OC20_S2EF_train_all__file_1093__config_3323" ]	[ "system:random2307958", "file:1093.extxyz", "materials_project_id:mp-979423", "frame:frame132" ]	data/MD/4001/MD_1284229515540080660994001.json	data/MD/7222/MD_4522079153406406442817222.json	null
PO_1000038700325900593695933	10000387003259005936959335205289378202495481404997176622968118802470552362155486779175884020792574694313200426698196532956376643597135869236553175493145828	2025-04-16T17:47:45	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-91.433967	[ [ 3e-8, 0.0993271, 0.22306696 ], [ 2.6e-7, -0.0122031, 0.11099111 ], [ -4e-8, -0.01393882, -0.54109948 ], [ 5.9e-7, 0.00163106, 0.06178261 ], [ 1.3e-7, -0.06870364, 0.24638104 ], [ 1e-7, -0.01172464, 0.01193563 ], [ ...	null	null	null	null	null	0.693744	null	0.899839	0.307284	null	CO_1272951742281314565479604	1272951742281314565479604500864150265594245216797008121936651554445299910012181057331875974809011445493260530521693768090936515187464609697793701482113731	7858654521528639634353359489589009615585681838384866340063883988577650376175900086026627723126357791122850074561048097601640930315585883213267793924052371	[ [ 9.6829937, 0, 0 ], [ 0, 9.12921401, 0 ], [ 0, 0, 31.95224902 ] ]	[ [ 0, 2.2823035, 12.55266917 ], [ 0, 0, 14.83497262 ], [ 0, 2.2823035, 17.1172764 ], [ -1.9e-7, 0.00669692, 19.28793071 ], [ 0, 6.84691051, 12.55266917 ], [ 0, 4.56460701, 14.83497262 ], [ 0, 6.84691051, 17.11...	[ true, true, true ]	C2H2OTe24	C2H2OTe24	A24B2C2D	[ "C", "H", "O", "Te" ]	[ 0.06896551724137931, 0.06896551724137931, 0.034482758620689655, 0.8275862068965517 ]	[52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 6, 6, 1, 1, 8]	29	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3610__config_544", "OC20_S2EF_train_all__file_3610__config_544", "OC20_IS2RES_train__file_random1759912__config_43" ]	[ "frame:frame43", "file:3610.extxyz", "system:random1759912", "materials_project_id:mp-10654", "frame:43", "last_traj_frame:false", "open_catalyst_id:random1759912", "file:random1759912.extxyz" ]	data/MD/8709/MD_1249566007765876502018709.json	data/MD/6979/MD_1019366583166346210856979.json	null
PO_1000029147570250976459911	10000291475702509764599114918625148399713033327997080871215600249176296344579844746173012016696106028157958421410915766331383720013937445819649444826523454	2025-04-16T17:35:02	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-333.218287	[ [ -0.17606545, -0.16219144, -0.09452974 ], [ 0.21254455, 0.2425809, -0.86947916 ], [ 0.23215123, -0.00221506, 0.10786275 ], [ -0.07840911, 0.095009, -1.06329787 ], [ -0.1558404, 0.16471425, 0.1404052 ], [ -0.01506556, 0.44908899...	null	null	null	null	null	1.753791	null	2.229053	0.583586	null	CO_4313998855418038986445922	4313998855418038986445922253765995810196373009740663183326987423699622813705919525373066199016067367061676952575278335860436935521784552146685836034376919	4505863331332922248927888905022281550845727573475862637724095599671218861375618175878377687728384652469087481456084452849309907790058336825390673474667573	[ [ 11.0620532, 0, 0 ], [ 0, 9.26498767, 0.02992142 ], [ 0, 0, 37.06014396 ] ]	[ [ 8.39090884, 0.5505188, 22.57126253 ], [ 8.2965399, 5.09634655, 17.70387087 ], [ 2.86396591, 0.57852705, 22.11956018 ], [ 2.7655133, 5.09634655, 17.70387087 ], [ 0.01284282, 1.70533577, 21.22138028 ], [ 0, 6.25447001, 16.54...	[ true, true, true ]	C2H73Al24	Al24C2H73	A73B24C2	[ "Al", "C", "H" ]	[ 0.24242424242424243, 0.020202020202020204, 0.7373737373737373 ]	[13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6]	99	3	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0549__config_716", "OC20_S2EF_train_all__file_0549__config_716", "OC20_IS2RES_train__file_random989783__config_22" ]	[ "system:random989783", "file:549.extxyz", "frame:frame22", "materials_project_id:mp-1183246", "last_traj_frame:false", "file:random989783.extxyz", "open_catalyst_id:random989783", "frame:22" ]	data/MD/1068/MD_5487459166015861177061068.json	data/MD/2394/MD_6979917385180468313372394.json	null
PO_1000090774542506814019380	10000907745425068140193800198478390920750156048635338395595923401930957252965330561297082598040412285856437939419187509230649106504535134533470868603148252	2025-04-16T18:42:12	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-569.055003	[ [ 0.16311132, 0.41296437, -0.23837487 ], [ -0.81938371, -0.14081386, 1.12297024 ], [ 0.17260615, 0.38808836, -0.20030901 ], [ -0.82947729, -0.09846357, 1.13235968 ], [ -0.1591831, -0.38792528, -0.25853729 ], [ -0.09456292, -0.40...	null	null	null	null	null	-2.706817	null	1.89927	0.507145	null	CO_6552969615893626519063517	6552969615893626519063517681606869094151161310395289133307875972991912274547577913255912575287297416137994835092422602791258208191062938593033964443823075	1839325070354492761522034657290499183733545738195795159714834359562321047001259917358579602072405888356784619651035311374102313656251655124670417397071298	[ [ 13.47089257, 0, 0 ], [ 3.36772314, 37.56455046, -1.94435586 ], [ 0, 0, 31.1096938 ] ]	[ [ 7.85802069, 22.58420517, 13.12440203 ], [ 1.1225744, 3.80192994, 13.12440203 ], [ 4.49029755, 3.80192994, 15.0687579 ], [ 4.49029754, 22.58420517, 11.18004617 ], [ 5.61287188, 33.76262052, 13.12440211 ], [ 5.61287188, 14.98034...	[ true, true, true ]	C2H5In16OS96Zn64	C2H5In16OS96Zn64	A96B64C16D5E2F	[ "C", "H", "In", "O", "S", "Zn" ]	[ 0.010869565217391304, 0.02717391304347826, 0.08695652173913043, 0.005434782608695652, 0.5217391304347826, 0.34782608695652173 ]	[30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 6, 6, 1, 1, 1, 1, 1, 8]	184	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0544__config_3597", "OC20_S2EF_train_all__file_0544__config_3597", "OC20_IS2RES_train__file_random1629888__config_40" ]	[ "frame:frame40", "file:544.extxyz", "materials_project_id:mp-1207467", "system:random1629888", "frame:40", "open_catalyst_id:random1629888", "last_traj_frame:false", "file:random1629888.extxyz" ]	data/MD/2133/MD_6786261809779863126592133.json	data/MD/9403/MD_5691900621611676557669403.json	null
PO_1000012518847136620626509	10000125188471366206265092188670544366620606371106905696441376914528573087887719196390736647095292136549091225714176716021446028657692288394404737727619213	2025-04-16T18:47:00	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-269.184121	[ [ -0.02330528, -0.13999025, 0.06967305 ], [ 0.11548324, -0.05310198, 0.08796042 ], [ 0.02117723, 0.00393985, 0.01230436 ], [ 0.00555288, -0.00539206, 0.00626044 ], [ 0.00203897, 0.08580868, -0.15024268 ], [ 0.0180133, -0.0342245...	null	null	null	null	null	-0.78934	null	0.900127	0.183933	null	CO_6636579624453618078738039	6636579624453618078738039176171481684903875744644257262293582899015352459534675424919780722427403628085528465047627330277053277505403602291771067242156571	5321625053997145289409903214088730497771246135971206223444864236599251379258779715842159864405037260158841757452641600145403606854319079273439660849252368	[ [ 14.07139859, 0, 2.01619608 ], [ -4.15654981, 15.4678794, 2.74506967 ], [ 0, 0, 36.87558913 ] ]	[ [ 1.60869776, 0.5400457, 13.29610926 ], [ 1.18289772, 10.85196519, 23.65676366 ], [ 4.91364746, 5.69600544, 18.98048549 ], [ 1.2848096, 14.97053526, 25.30246285 ], [ -2.03449797, 9.77187396, 19.59962735 ], [ 1.69625176, 4.615914...	[ true, true, true ]	C2H3K24OSe36Sn12	C2H3K24OSe36Sn12	A36B24C12D3E2F	[ "C", "H", "K", "O", "Se", "Sn" ]	[ 0.02564102564102564, 0.038461538461538464, 0.3076923076923077, 0.01282051282051282, 0.46153846153846156, 0.15384615384615385 ]	[19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 6, 6, 1, 1, 1, 8]	78	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3654__config_2391", "OC20_S2EF_train_all__file_3654__config_2391", "OC20_IS2RES_train__file_random1737222__config_490" ]	[ "file:3654.extxyz", "frame:frame490", "system:random1737222", "materials_project_id:mp-9693", "frame:490", "last_traj_frame:false", "open_catalyst_id:random1737222", "file:random1737222.extxyz" ]	data/MD/2245/MD_6593066148885562244472245.json	data/MD/5440/MD_1047035176701330346535440.json	null
PO_1000069291894639603594369	10000692918946396035943694595281498206087974365321574779766986233653548023121594330253311945350743393902717321629959695301735764149631335092593653248950193	2025-04-16T20:58:52	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-197.158914	[ [ 0.18418697, -0.08489079, 0.37490639 ], [ 0.04144715, -0.02086293, 0.00147718 ], [ -0.22918351, -0.34308264, 0.08807249 ], [ -0.63504094, 1.04549212, 1.15535479 ], [ -0.18870661, -0.07968264, -0.31227089 ], [ 0.15844104, 0.3130...	null	null	null	null	null	-0.156917	null	1.68261	0.405565	null	CO_8203215705638059927444873	8203215705638059927444873198089562858726012088789010267569647536247160611167832564662600797456668458579767073774862873834897402470793507653587355635907982	848699106198714935414097278740813202353375982179946086653772497296841468148613048133154246446677360688776151930758384807873468481555242701365250930129666	[ [ 10.29298472, 0, 0.57183248 ], [ 4.00282739, 13.04822596, 2.28732994 ], [ 0, 0, 37.16911149 ] ]	[ [ 5.36092951, 0, 19.65674153 ], [ 2.60750486, -0.32330555, 23.33685294 ], [ 9.36375691, 0, 21.94407163 ], [ 3.64543212, 0, 13.36658445 ], [ 1.3581021, 0, 17.36941179 ], [ 7.64825953, 0, 15.65391418 ], [ 6.21867828, ...	[ true, true, true ]	C2H2Ge6O2Pb18Te24	CGe3HOPb9Te12	A12B9C3DEF	[ "C", "Ge", "H", "O", "Pb", "Te" ]	[ 0.037037037037037035, 0.1111111111111111, 0.037037037037037035, 0.037037037037037035, 0.3333333333333333, 0.4444444444444444 ]	[32, 32, 32, 32, 32, 32, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 6, 6, 1, 1, 8, 8]	54	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3318__config_2801", "OC20_S2EF_train_all__file_3318__config_2801" ]	[ "system:random1876449", "materials_project_id:mp-1224448", "file:3318.extxyz", "frame:frame116" ]	data/MD/6943/MD_1158398718568197160576943.json	data/MD/9135/MD_7834772521080724602299135.json	null
PO_1000071690332690692316032	10000716903326906923160326575030011725230759046882992011871362730665542260759101290252422254016499037694136206553196942298757078016751188598558221714919979	2025-04-16T18:46:02	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-276.804911	[ [ -0.02266456, 0.07543741, -0.44407629 ], [ 0.01444506, 0.00598803, 0.01118824 ], [ 0.13570161, -0.02566567, -0.40972778 ], [ 0.03459387, 0.01565582, -0.03079989 ], [ -0.03299744, -0.10941214, -0.47741509 ], [ 0.00568362, 0.0087...	null	null	null	null	null	0.753435	null	0.677636	0.317693	null	CO_5017089067993193685775616	5017089067993193685775616023488980428982463335287825956646487787777199580898975526801272929034012512772384951774049474087896416515192253861426535609512859	7677299509673354930224613078488479393065704499118513289846414321350722196319983305038118313227538518617563122920367663563389082594314463056421564185563997	[ [ 8.39407136, 0, 0 ], [ -4.19703568, 7.26947904, 0 ], [ 0, 0, 32.01182348 ] ]	[ [ 1.39901188, 0.80771989, 14.86263219 ], [ 1.58579386, 0.58814563, 19.5000106 ], [ 0, 3.23087954, 14.86263219 ], [ -0.09822167, 3.14588138, 19.41306168 ], [ -1.39901192, 5.65403927, 14.86263219 ], [ -1.40715002, 5.9302147, 1...	[ true, true, true ]	Mo18N2OPd18	Mo18N2OPd18	A18B18C2D	[ "Mo", "N", "O", "Pd" ]	[ 0.46153846153846156, 0.05128205128205128, 0.02564102564102564, 0.46153846153846156 ]	[42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 7, 7, 8]	39	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_2520__config_3831", "OC20_S2EF_train_all__file_2520__config_3831", "OC20_IS2RES_train__file_random1024491__config_133" ]	[ "materials_project_id:mp-1221413", "file:2520.extxyz", "system:random1024491", "frame:frame133", "file:random1024491.extxyz", "frame:133", "open_catalyst_id:random1024491", "last_traj_frame:false" ]	data/MD/5609/MD_1132016394089067133635609.json	data/MD/4818/MD_1006794051607432830934818.json	null
PO_1000010632678312399721369	10000106326783123997213694167919851558144804403650174604120658157905896534985173533134468043793581833620487449100824832397498322407939356770140756041095795	2025-04-16T21:09:01	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-31.185515	[ [ -0.00334293, -0.00981682, 0.01688592 ], [ 0.0120462, 0.00399727, -0.02554675 ], [ 0.01588453, 0.00292121, 0.00167547 ], [ 0.02035614, 0.00737299, -0.00200874 ], [ -0.01284709, -0.00211191, 0.02203713 ], [ -0.00723338, -0.02385...	null	null	null	null	null	-1.210528	null	0.346851	0.038255	null	CO_1064618195435816637989911	106461819543581663798991110714157906290721989920807413432548051658542432449897671170949775408246910086149737306478746578598818399825587843193574937916982	7897317998165909075125255280153623371815483799478582951254191901170163558084962432131602568586102394288289958226965568708822374550483785061607677533402700	[ [ 15.41226808, 0, 0 ], [ -3.85306702, 28.42867494, -2.22456928 ], [ 0, 0, 31.14396994 ] ]	[ [ 0.04465161, 10.78030961, 19.9193052 ], [ 0.41029373, 24.77164175, 13.76930973 ], [ 3.99213288, 25.00646261, 17.07924756 ], [ 3.76211314, 10.7623407, 16.9089427 ], [ 0.78333292, 7.32426545, 16.57505719 ], [ 1.83119072, 20.80311...	[ true, true, true ]	C2H2Hg64O	C2H2Hg64O	A64B2C2D	[ "C", "H", "Hg", "O" ]	[ 0.028985507246376812, 0.028985507246376812, 0.927536231884058, 0.014492753623188406 ]	[80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 6, 6, 1, 1, 8]	69	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0749__config_1538", "OC20_S2EF_train_all__file_0749__config_1538" ]	[ "file:749.extxyz", "frame:frame466", "materials_project_id:mp-1184709", "system:random1472267" ]	data/MD/9641/MD_2799405683333750376959641.json	data/MD/2150/MD_2284321964108295170712150.json	null
PO_1000066307072361715349452	10000663070723617153494520022717734171097960303719009970537449897147136957795586373331705335618560635514723139885562960123833084630356216582878985451098118	2025-04-16T20:58:52	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-65.717093	[ [ 0.00017029, -0.00297975, -0.02045869 ], [ 0.00375398, -0.00471458, 0.02311416 ], [ -0.00743968, 0.00401733, 0.00917998 ], [ 0.03072483, -0.01291331, 0.01611034 ], [ 0.00344368, -0.00071785, -0.01172373 ], [ 0.00380859, 0.00372...	null	null	null	null	null	-0.927579	null	0.11591	0.03445	null	CO_8471434902726613117907345	8471434902726613117907345723437126704188388119052239340739818994303672480988121430982064873642598035988610283611759419723301700362483968122971013576326292	8958883955478045161977491687865904394214424655685191536142194901398244410046980063183076841215894442828920457753401192807304815579413693619747090767475013	[ [ 11.23904763, 0, 0 ], [ 0, 11.23904763, 0 ], [ 0, 0, 33.64911228 ] ]	[ [ 0, 0, 15.42250968 ], [ 1.87317464, 1.87317464, 12.6184171 ], [ 0.07015503, 0.05004692, 20.90097583 ], [ 1.87317464, 1.87317464, 18.2266026 ], [ 0, 3.74634917, 15.42250968 ], [ 1.87317464, 5.61952381, 12.6184171 ], [ ...	[ true, true, true ]	CH3Na36O	CH3Na36O	A36B3CD	[ "C", "H", "Na", "O" ]	[ 0.024390243902439025, 0.07317073170731707, 0.8780487804878049, 0.024390243902439025 ]	[11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 6, 1, 1, 1, 8]	41	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3567__config_490", "OC20_S2EF_train_all__file_3567__config_490", "OC20_IS2RES_train__file_random2369678__config_76" ]	[ "file:3567.extxyz", "materials_project_id:mp-974920", "system:random2369678", "frame:frame76", "last_traj_frame:false", "file:random2369678.extxyz", "open_catalyst_id:random2369678", "frame:76" ]	data/MD/8066/MD_1310996529401678821798066.json	data/MD/3384/MD_5802155982261187403953384.json	null
PO_1000034770222597172538848	10000347702225971725388488293000140537423599150617094219155009239810348766983579156954064282651143052051325253727330504992908674927935370958084857244710577	2025-04-16T18:44:30	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-159.323589	[ [ -0.01633987, -0.0066707, 0.00872974 ], [ -0.02558058, -0.01748199, -0.00165366 ], [ -0.01186086, 0.06413744, -0.17377571 ], [ 0.041786, 0.07480221, -0.13971273 ], [ 0.00928155, -0.00729985, 0.02030313 ], [ 0.00123536, 0.012123...	null	null	null	null	null	-0.848053	null	0.355946	0.129588	null	CO_1046730549167318898680356	10467305491673188986803562637283111446313105907392821181958961588084189605222635254882210828205667032732329849467823148937855302357088631219548840139604803	7167276851223231946790136452934944113826393105628462342707185230933215384022301059333896969467408982570645259667443037160718186977203562906230448769651814	[ [ 11.41491756, 0, 0 ], [ -3.80497252, 10.07687992, -0.49712054 ], [ 0, 0, 28.22633168 ] ]	[ [ 1.92095457, 2.84140907, 15.74189139 ], [ -0.04894085, 0.5677032, 16.95968138 ], [ 1.9024863, 3.96560605, 12.14411845 ], [ 4e-8, 1.91257397, 13.44003175 ], [ -0.0235371, 7.81568964, 15.52250459 ], [ -1.95206772, 5.74947992, ...	[ true, true, true ]	C2H2Ag24O2Y12	Ag12CHOY6	A12B6CDE	[ "Ag", "C", "H", "O", "Y" ]	[ 0.5714285714285714, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.2857142857142857 ]	[47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 6, 6, 1, 1, 8, 8]	42	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_2053__config_3978", "OC20_S2EF_train_all__file_2053__config_3978" ]	[ "materials_project_id:mp-999544", "file:2053.extxyz", "frame:frame147", "system:random1010753" ]	data/MD/3896/MD_2492247811067523703423896.json	data/MD/3710/MD_2093723703284240690293710.json	null
PO_1000051753317156413080553	10000517533171564130805536611660393288519997824769486543925287469366014970637758159043240772500538107929688784597633149371115450488922801546147425381097130	2025-04-16T20:39:54	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-52.691787	[ [ 0.03721734, -0.00337488, 0.01319772 ], [ 0.0226842, 0.03668929, 0.06143368 ], [ 0.01019007, -0.0515815, 0.13615088 ], [ -0.04317886, 0.01120211, 0.46599292 ], [ 0.04184923, -0.26262705, 0.34946392 ], [ 0.06229286, -0.01578221,...	null	null	null	null	null	0.60478	null	0.875902	0.192302	null	CO_3138828605787843491192912	3138828605787843491192912723677441461568595830196978001017735722169039366026855229782385526428707547335072902273194534108586032327384623677965328558741652	13152778966124546707198320705087765284342402890391619714374577691289163488908983120901600506923691086845263707134794154228852442972743761944594594395163015	[ [ 13.99101862, 0, -0.24507262 ], [ -0.61436641, 12.87267551, -0.95173993 ], [ 0, 0, 34.12199439 ] ]	[ [ -0.10707895, 2.29734353, 16.48428849 ], [ 3.03960918, 9.65315809, 13.44188368 ], [ 3.25376709, 5.05847103, 14.5953011 ], [ 6.40045523, 12.41428559, 11.55289629 ], [ 0.03074416, 0.42985223, 21.14788299 ], [ 3.16913678, 7.785663...	[ true, true, true ]	C2H2Ca16Hg48	CCa8HHg24	A24B8CD	[ "C", "Ca", "H", "Hg" ]	[ 0.029411764705882353, 0.23529411764705882, 0.029411764705882353, 0.7058823529411765 ]	[20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 6, 6, 1, 1]	68	4	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0711__config_2713", "OC20_S2EF_train_all__file_0711__config_2713", "OC20_IS2RES_train__file_random2263641__config_26" ]	[ "materials_project_id:mp-1091387", "frame:frame26", "file:711.extxyz", "system:random2263641", "frame:26", "open_catalyst_id:random2263641", "last_traj_frame:false", "file:random2263641.extxyz" ]	data/MD/7157/MD_1148099257183824430857157.json	data/MD/3994/MD_7262334888922726275623994.json	null
PO_1000055799683471284184621	10000557996834712841846219742370917066893999510336683617606469439069765585122362906568859906379546823474181977907360906033844233854553621986470679436055766	2025-04-16T20:47:06	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-356.13692	[ [ 0.00001511, -0.35659752, 0.33022658 ], [ -0.04550028, -0.21721702, 0.26675217 ], [ -0.00396397, -0.03517089, 0.14189177 ], [ -0.00464526, 0.0322019, -0.20875589 ], [ -0.04437953, 0.06578431, -0.05082035 ], [ -0.00191718, 0.068...	null	null	null	null	null	-2.318266	null	2.904112	0.515054	null	CO_9611866253524315182268075	9611866253524315182268075822500026517558847364827957694404068858553859123714961805341579315799182384565808809386309341955518973888421618767754494555999928	1622387124737358300340989299085487431146292622262275860630146043124094836404720212634217249339127135781525032667819517504447333661387274685171767378570180	[ [ 8.12649206, 0, 0 ], [ 0, 9.91422737, -0.87630218 ], [ 0, 0, 37.68099355 ] ]	[ [ 4.06324603, 6.0414823, 14.18514146 ], [ -0.00121743, 6.64959067, 21.24918337 ], [ 0, 9.75931757, 18.56665234 ], [ 0, 2.94328625, 16.81404799 ], [ 2.03162302, 3.25310586, 20.31925669 ], [ 2.03162302, 6.35130191, 17.69035017...	[ true, true, true ]	C2HAl16Mn16Ni32	Al16C2HMn16Ni32	A32B16C16D2E	[ "Al", "C", "H", "Mn", "Ni" ]	[ 0.23880597014925373, 0.029850746268656716, 0.014925373134328358, 0.23880597014925373, 0.47761194029850745 ]	[13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 6, 6, 1]	67	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1659__config_3409", "OC20_S2EF_train_all__file_1659__config_3409", "OC20_IS2RES_train__file_random1791327__config_6" ]	[ "materials_project_id:mp-4922", "system:random1791327", "frame:frame6", "file:1659.extxyz", "open_catalyst_id:random1791327", "file:random1791327.extxyz", "last_traj_frame:false", "frame:6" ]	data/MD/0398/MD_4389828991649725984510398.json	data/MD/1103/MD_7781601331811743129401103.json	null
PO_1000072323361664107639764	1000072323361664107639764347284728488129189208086948185751391352214918792837518604738593016918570164835871223728951414197688325281641189783490721422384181	2025-04-16T18:56:42	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-785.481195	[ [ -1.41649478, 0.22522355, 0.08388407 ], [ 0.04960897, 0.03901366, -0.0227975 ], [ 0.16275708, 1.29113156, 0.87326934 ], [ -0.5175345, 0.17159919, -0.52703955 ], [ 0.06756933, 0.06237369, -0.07850897 ], [ 1.89421886, 0.98572035,...	null	null	null	null	null	-0.81162	null	4.108277	0.658756	null	CO_1293164608128109257403522	12931646081281092574035227776953145884144527557567710985748961208721024764229079473381915159132770635630038394976225657554065188157119853688776337878797787	851203658972811763526684524437401913846537354527177941115339508120574246414621322362499403467226904234749545723508986584112575194788527638090202968234310	[ [ 11.37314739, 0, -4.11013203 ], [ -5.58728058, 16.14865815, 6.61524413 ], [ 0, 0, 37.05146516 ] ]	[ [ -0.87713137, 6.82372063, 16.00787167 ], [ -3.67077166, 14.8980497, 22.40311608 ], [ 3.77006478, 1.25060845, 11.3179375 ], [ 0.97642449, 9.32493752, 17.71318154 ], [ 4.51717396, 0.10850542, 14.2987098 ], [ 1.72353367, 8.1828344...	[ true, true, true ]	C2H2Ca64N64ORh16	C2Ca64H2N64ORh16	A64B64C16D2E2F	[ "C", "Ca", "H", "N", "O", "Rh" ]	[ 0.013422818791946308, 0.42953020134228187, 0.013422818791946308, 0.42953020134228187, 0.006711409395973154, 0.10738255033557047 ]	[20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 6, 6, 1, 1, 8]	149	6	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0962__config_1086", "OC20_S2EF_train_all__file_0962__config_1086", "OC20_IS2RES_train__file_random1497227__config_140" ]	[ "file:962.extxyz", "system:random1497227", "materials_project_id:mp-1246957", "frame:frame140", "frame:140", "file:random1497227.extxyz", "open_catalyst_id:random1497227", "last_traj_frame:false" ]	data/MD/3931/MD_5738786376210214638403931.json	data/MD/1152/MD_1012420159105169036541152.json	null
PO_1000039133870760775551641	10000391338707607755516412245225196693709935168759542823978149959417459583707846689213058051120663835272710045747812857180217374253454590981570861502185438	2025-04-16T18:49:16	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-172.620703	[ [ -0.01629455, 0.03741583, -0.15537967 ], [ -0.09508458, -0.04384342, -0.02860109 ], [ -0.11837462, -0.08364039, -0.04293988 ], [ 0.01001112, 0.04034741, -0.02158082 ], [ 0.02235907, 0.14863664, -0.00172379 ], [ 0.11057649, 0.12...	null	null	null	null	null	3.460304	null	1.247466	0.329294	null	CO_1058998076269349469092331	10589980762693494690923316678388345059953090757505228764326022618321840438219242303886627824403660229797806139906085887037090982715923719413180119262938593	10056912011072176741779190271743898462770561063823872223816138080044401541306610786022123362541534779743812887756868523566769450992671009039074744780150593	[ [ 15.5599803, 0, 0.07196969 ], [ 5.28178297, 16.94084375, 2.47228221 ], [ 0, 0, 34.52104784 ] ]	[ [ 1.09964635, 1.26468125, 16.4578191 ], [ 11.46400554, 6.84908928, 21.19097011 ], [ 11.53638174, 12.55857714, 14.30232183 ], [ 12.1823985, 3.0571345, 17.98559754 ], [ 6.99620966, 8.76969967, 22.71294669 ], [ 7.05915375, 14.35103...	[ true, true, true ]	HCs24NOTe36	Cs24HNOTe36	A36B24CDE	[ "Cs", "H", "N", "O", "Te" ]	[ 0.38095238095238093, 0.015873015873015872, 0.015873015873015872, 0.015873015873015872, 0.5714285714285714 ]	[55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 8, 7, 1]	63	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_0963__config_1324", "OC20_S2EF_train_all__file_0963__config_1324", "OC20_IS2RES_train__file_random690895__config_47" ]	[ "materials_project_id:mp-505634", "system:random690895", "frame:frame47", "file:963.extxyz", "frame:47", "open_catalyst_id:random690895", "file:random690895.extxyz", "last_traj_frame:false" ]	data/MD/0359/MD_1294466440069343357490359.json	data/MD/8744/MD_9816580122551994710168744.json	null
PO_1000031788552484071002372	10000317885524840710023727074660541270065390826786533449604059513734410034539294302839362619109167462836264351358018292944603853803998181135287515748629737	2025-04-16T20:58:52	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-632.544011	[ [ 0.00132423, -0.00956021, 0.18028764 ], [ 0.00152913, -0.00394773, 1.0528821 ], [ 0.00266478, -0.00277893, 1.06198542 ], [ 0.00761236, 0.00119351, 0.19555785 ], [ 0.00025428, 0.00117877, 0.0015779 ], [ 0.00164981, 0.03420308, ...	null	null	null	null	null	-1.346783	null	1.389028	0.432974	null	CO_4327618034219954246617114	4327618034219954246617114663368653816984450107157563207602017792619404996206043609648987847132465771184977603933037626684294834191302685077566542429177703	11403707350842357553542612679169231300103958270030180510379013891139696579438873993110297145129745752736352502420531330725763954981168699699777028849998749	[ [ 9.11868161, 0, 0 ], [ 0, 9.11868161, 0 ], [ 0, 0, 38.6872896 ] ]	[ [ 0, 0, 16.58633474 ], [ 0, 0, 13.36239407 ], [ 2.2796704, 2.2796704, 13.36239407 ], [ 2.2796704, 2.2796704, 16.58633474 ], [ 9.10795047, 9.09525335, 23.09878014 ], [ 0, 0, 19.81027541 ], [ 2.2796704, 2.2796704, ...	[ true, true, true ]	HNb32ORu16W16	HNb32ORu16W16	A32B16C16DE	[ "H", "Nb", "O", "Ru", "W" ]	[ 0.015151515151515152, 0.48484848484848486, 0.015151515151515152, 0.24242424242424243, 0.24242424242424243 ]	[41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 8, 1]	66	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3670__config_4955", "OC20_S2EF_train_all__file_3670__config_4955", "OC20_IS2RES_train__file_random2053294__config_109" ]	[ "materials_project_id:mp-982725", "system:random2053294", "file:3670.extxyz", "frame:frame109", "open_catalyst_id:random2053294", "last_traj_frame:false", "file:random2053294.extxyz", "frame:109" ]	data/MD/5508/MD_9986332487197703133125508.json	data/MD/2754/MD_6621183891817580524432754.json	null
PO_1000069756612410043544510	10000697566124100435445102670043838579003792267986358245739189488284234510418482287802799519985278829998361024645590293671218146801923793919150136003796212	2025-04-16T18:47:35	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-305.327925	[ [ 0.00501797, -0.08825445, 1.03766932 ], [ 0.04613236, 0.45877629, -0.84654873 ], [ 0.11342996, 0.11624387, -0.54056926 ], [ 0.00089633, -0.0039582, 0.00201071 ], [ 0.00074805, -0.00656352, 0.81022762 ], [ -0.06470732, -0.171585...	null	null	null	null	null	-4.798013	null	1.859511	0.358929	null	CO_8341134776836958075811461	8341134776836958075811461684448006457854865697927436823702431352578610211091490634479961673552727594415459289955752927702234671874188912775846803948551788	817334468641944627304549359013320591270085805711251878069602678333701983285355238006771099760844415986062855695558465910548192489706428265241503326798379	[ [ 9.71353395, 0, 0 ], [ 0, 8.18566562, 0 ], [ 0, 0, 28.64982967 ] ]	[ [ 0, 2.0464164, 11.25529015 ], [ 0, 0, 13.30170651 ], [ 0, 2.0464164, 15.34812316 ], [ 0.67374218, 7.57648364, 17.60837526 ], [ 0, 6.13924921, 11.25529015 ], [ 0, 4.09283281, 13.30170651 ], [ 0, 6.13924921, 1...	[ true, true, true ]	CH4Mn24OPd24	CH4Mn24OPd24	A24B24C4DE	[ "C", "H", "Mn", "O", "Pd" ]	[ 0.018518518518518517, 0.07407407407407407, 0.4444444444444444, 0.018518518518518517, 0.4444444444444444 ]	[25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 6, 1, 1, 1, 1, 8]	54	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1647__config_525", "OC20_S2EF_train_all__file_1647__config_525", "OC20_IS2RES_train__file_random1368705__config_262" ]	[ "system:random1368705", "frame:frame262", "materials_project_id:mp-238", "file:1647.extxyz", "open_catalyst_id:random1368705", "file:random1368705.extxyz", "last_traj_frame:false", "frame:262" ]	data/MD/8344/MD_2859206420868157377378344.json	data/MD/0790/MD_8447968762220723684210790.json	null
PO_1000057733144252572730583	10000577331442525727305832087354616927217737440961984933673755739596680450750888036747165251591976456728258146964430348066914882417103806019849342346133145	2025-04-16T18:45:49	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-75.070999	[ [ 0.00284466, 0.00039607, 0.2609582 ], [ 0.00202046, 0.01500136, 0.29750175 ], [ -0.00610139, -0.00567473, -0.34508645 ], [ -0.00121071, -0.01552831, -0.02158241 ], [ 0.0002071, 0.00248093, 0.2582316 ], [ -0.00519676, 0.01311118...	null	null	null	null	null	2.948163	null	0.528404	0.170095	null	CO_7383131716786784736882969	7383131716786784736882969817693917410612775079167529682001099734421868587261458449774281021062127452916227478436569870344765382182787282593249647009490456	135226493872818647701817145117524227232676110508739524122236434586187335786351742709415879201368592395035267498014948628234219956258997802056439263668729	[ [ 11.49629914, 0, 0 ], [ 0, 8.12911108, 0 ], [ 0, 0, 34.48889742 ] ]	[ [ 2.87407478, 0, 12.93333653 ], [ 2.87407478, 0, 18.68148622 ], [ 5.74814957, 4.06455554, 15.8074112 ], [ 5.7086384, 4.04568495, 21.34982496 ], [ 8.62222436, 0, 12.93333653 ], [ 8.62222436, 0, 18.68148622 ], [ 0, ...	[ true, true, true ]	Bi8K8NNa16O	Bi8K8NNa16O	A16B8C8DE	[ "Bi", "K", "N", "Na", "O" ]	[ 0.23529411764705882, 0.23529411764705882, 0.029411764705882353, 0.47058823529411764, 0.029411764705882353 ]	[83, 83, 83, 83, 83, 83, 83, 83, 19, 19, 19, 19, 19, 19, 19, 19, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 7, 8]	34	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_3318__config_3428", "OC20_S2EF_train_all__file_3318__config_3428", "OC20_IS2RES_train__file_random310334__config_75" ]	[ "frame:frame75", "file:3318.extxyz", "materials_project_id:mp-863707", "system:random310334", "file:random310334.extxyz", "open_catalyst_id:random310334", "last_traj_frame:false", "frame:75" ]	data/MD/4650/MD_8790999569683335467024650.json	data/MD/4540/MD_5902635739416400755764540.json	null
PO_1000028956129940008237447	10000289561299400082374475370047497443790038266294924729305094642111451775799548081452037397168138067812919656363307358965579247056677471339654711721675644	2025-04-16T20:40:01	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-1,012.601681	[ [ -0.00811598, -0.00413217, 0.00364334 ], [ -0.32639966, -0.14981241, -0.04616536 ], [ -0.00185762, -0.0994815, -0.02983261 ], [ -0.04020039, -0.2178319, 0.33720177 ], [ -0.03486565, 0.00407644, 0.16821367 ], [ -0.04188387, 0.01...	null	null	null	null	null	2.127745	null	1.596191	0.310351	null	CO_4592088033707251092787713	459208803370725109278771319068679985352609753561929126028080315625736103111358449372629008776977941560160317833423290458221243333360220860085242021166299	7884431000903160329583770101973909936155281930929864702988703306586509636568308874383293305849050653295548699574068831141422672156130749031676483606025241	[ [ 9.4927314, 0, 0 ], [ 0, 13.42474949, 0 ], [ 0, 0, 33.56187372 ] ]	[ [ 1.20786834, 4.08473, 22.79289376 ], [ 1.16229279, 0.84628184, 19.71518905 ], [ 0, 1.66814689, 17.18086686 ], [ 0, 5.02433426, 20.53705423 ], [ 2.37318285, 6.70242795, 17.21523053 ], [ 2.37318285, 3.34624057, 20.5714179 ]...	[ true, true, true ]	Ge16N2O4Si16V96	Ge8NO2Si8V48	A48B8C8D2E	[ "Ge", "N", "O", "Si", "V" ]	[ 0.11940298507462686, 0.014925373134328358, 0.029850746268656716, 0.11940298507462686, 0.7164179104477612 ]	[23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 8, 8, 8, 8, 7, 7]	134	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_2542__config_4360", "OC20_S2EF_train_all__file_2542__config_4360", "OC20_IS2RES_train__file_random1931542__config_183" ]	[ "materials_project_id:mp-1216453", "frame:frame183", "file:2542.extxyz", "system:random1931542", "frame:183", "file:random1931542.extxyz", "open_catalyst_id:random1931542", "last_traj_frame:false" ]	data/MD/1847/MD_6452311603856062760891847.json	data/MD/9793/MD_1093055143572180796709793.json	null
PO_1000039949452354278821468	10000399494523542788214684991406986988627640607814440011516231329318327634606875459483016798877116039729182195472378255433758734063645603696569533263866389	2025-04-16T20:39:54	DS_otx1qc9f3pm4_0	1	VASP	DFT-rPBE	-297.129662	[ [ 0.35672913, -0.34100374, 0.21690566 ], [ -0.00551691, 0.00025941, 0.00284385 ], [ 0.15465762, 0.2095447, 1.10395312 ], [ 0.17813912, -0.0508379, 0.20956912 ], [ -0.16839073, 0.08022365, -0.01613827 ], [ -0.16021746, 0.14114274...	null	null	null	null	null	-1.820803	null	1.471675	0.404778	null	CO_4461816831037511628373844	4461816831037511628373844531620598473761699136924566671042408803346391196196456706884918607241809493773199951149289138579542610710335027792616916466157878	4794304371700518663584873891756311140846982275191983068390556802649419391060328192222860646914871186025346747856385038588643803545981552545994664595395468	[ [ 18.30057103, 0, 0 ], [ 0, 13.81189125, 1.90483455 ], [ 0, 0, 29.63238987 ] ]	[ [ 1.04851347, 12.04646774, 14.64290672 ], [ 1.15610051, 5.12427988, 17.21503633 ], [ 10.19879898, 8.67136913, 12.46130355 ], [ 10.19879898, 1.76542351, 15.21293501 ], [ 17.25205756, 8.67136913, 16.16535228 ], [ 17.25205756, 1.76...	[ true, true, true ]	H3As32Ca24Ge16N	As32Ca24Ge16H3N	A32B24C16D3E	[ "As", "Ca", "Ge", "H", "N" ]	[ 0.42105263157894735, 0.3157894736842105, 0.21052631578947367, 0.039473684210526314, 0.013157894736842105 ]	[20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 7, 1, 1, 1]	76	5	3	[1, 1, 1]	[ "OC20_S2EF_train_20M__file_1367__config_4038", "OC20_S2EF_train_all__file_1367__config_4038", "OC20_IS2RES_train__file_random1939244__config_144" ]	[ "materials_project_id:mp-18504", "file:1367.extxyz", "system:random1939244", "frame:frame144", "frame:144", "open_catalyst_id:random1939244", "last_traj_frame:false", "file:random1939244.extxyz" ]	data/MD/8865/MD_9116077046048089330738865.json	data/MD/1795/MD_3974670213290875688801795.json	null

End of preview. Expand in Data Studio

Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. OC20 S2EF train 20M. ColabFit, 2024. https://doi.org/10.60732/9f03e9be

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_otx1qc9f3pm4_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

OC20 S2EF train 20M

Description

OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others.

Dataset authors

Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi

Publication

https://doi.org/10.1021/acscatal.0c04525

Original data link

https://fair-chem.github.io/catalysts/datasets/oc20.html

License

CC-BY-4.0

Number of unique molecular configurations

20000000

Number of atoms

1465265878

Elements included

Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr

Properties included

energy, adsorption energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).