Datasets:

colabfit
/

OC20_IS2RES_val_id

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 list	nsites int32	nelements int32	nperiodic_dimensions int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_1000827249045256016078778	10008272490452560160787786683943569981853915778344137126617835902367127731218797266172341774525570880652021931435331634784267580206436690313479770185367699	2025-04-16T17:42:15	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-1,370.362841	[ [ -0.00006142, -0.14766381, 4.89076352 ], [ 0.0009218, 0.07634523, -0.07465357 ], [ 0.00121392, 0.52677423, -4.49747808 ], [ -0.00159557, -0.08543198, -0.20418879 ], [ -0.00197264, 0.60153158, -0.53183044 ], [ 0.00090248, -1.719...	null	null	null	null	null	-2.139148	null	5.75194	0.897017	null	CO_4419235433030691770715330	4419235433030691770715330416076375732306614733743979598518524101795611336919467887039023786891611105497505404419090463881649554000245490110410184357017996	10307837011166484064267588217368951808372233776542047415565013028188858086508875919870494568658347251087633104313893548958060018172919226739497272116025292	[ [ 10.48549812, 0, 0 ], [ 0, 13.59976036, 2.6172751 ], [ 0, 0, 31.40730123 ] ]	[ [ 2.62137453, 12.12980809, 13.06262774 ], [ 2.62137453, 7.59655469, 15.67990282 ], [ 2.62137453, 3.06330128, 13.0626279 ], [ 7.86412359, 9.06650695, 16.52858021 ], [ 7.86412359, 4.53325341, 13.91130495 ], [ 7.86412359, 0, 11...	[ true, true, true ]	CH3N72OTa60	CH3N72OTa60	A72B60C3DE	[ "C", "H", "N", "O", "Ta" ]	[ 0.0072992700729927005, 0.021897810218978103, 0.5255474452554745, 0.0072992700729927005, 0.43795620437956206 ]	[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, ...	137	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random578349__config_56" ]	[ "open_catalyst_id:random578349", "frame:56", "materials_project_id:mp-1642", "file:random578349.extxyz" ]	data/MD/0496/MD_6450108869119486237520496.json	data/MD/6844/MD_4883044549881579696906844.json	null	{"ads_id": 14, "ads_symbols": "*CH2OH", "adsorption_site": [[2.62, 3.74, 23.32]], "anomaly": 0, "bulk_id": 1991, "bulk_mpid": "mp-1642", "bulk_symbols": "N12Ta10", "class": 2, "frame_number": "56", "miller_index": [2, 1, 0], "shift": 0.163, "system_id": "random578349", "top": true, "hash": "4883044549881579696906844546312881582619315961158364387874142494203844715547667669701619428145504468272732745969119369309967257183531393435307538666556029", "id": "MD_4883044549881579696906844"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -1368.2236933, "hash": "6450108869119486237520496278132297355409536654293040154933156017320581080131862677705450113997724319451888316044580487378715445410039952582794017511878502", "id": "MD_6450108869119486237520496"}
PO_1000802061157214482945816	10008020611572144829458167822003202214057072864282005654868731970796100116832274685780579700525318841543953671469706711233752811695834347383461800078482687	2025-04-16T17:48:35	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-324.515387	[ [ 0.55064808, 0.33073901, -0.68336026 ], [ -0.00389856, -0.00764201, 0.00640228 ], [ 0.00187888, 0.01170052, 0.00667095 ], [ -0.09109585, -0.11109988, 0.20074279 ], [ -0.53860277, -0.60112147, -0.72631122 ], [ -0.00081635, 0.000...	null	null	null	null	null	1.690748	null	2.378246	0.443272	null	CO_1267644041021696439418165	12676440410216964394181654709770095267159242898207232955417607344910765803298117346454909233074460280298351922306647362828218712492183637835249367309477821	8308787929572965716400126302260584322954081540923804058909372564241026228739574778046680518437756395476421851975816489865242732348338570713258670157794236	[ [ 10.53655486, 0, -1.33246739 ], [ -4.975286, 19.98693232, -4.3857302 ], [ 0, 0, 31.86142053 ] ]	[ [ 8.49633724, 7.86350735, 10.12407052 ], [ 3.47027773, 8.05112149, 16.10926903 ], [ 3.35501045, 17.37878835, 15.69325047 ], [ -1.8937219, 17.85697351, 11.58567455 ], [ 3.59746346, 7.12669189, 11.1159349 ], [ -1.61716845, 7.14727...	[ true, true, true ]	HN2OP16Se48Sn16	HN2OP16Se48Sn16	A48B16C16D2EF	[ "H", "N", "O", "P", "Se", "Sn" ]	[ 0.011904761904761904, 0.023809523809523808, 0.011904761904761904, 0.19047619047619047, 0.5714285714285714, 0.19047619047619047 ]	[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, ...	84	6	3	[ 1, 1, 1 ]	[ "OC20_S2EF_val_id__file_0048__config_1735", "OC20_IS2RES_val_id__file_random1851456__config_508" ]	[ "frame:frame508", "materials_project_id:mp-5706", "file:48.extxyz", "system:random1851456", "frame:508", "file:random1851456.extxyz", "open_catalyst_id:random1851456" ]	data/MD/1712/MD_5919859218862480578931712.json	data/MD/7121/MD_2948113265987494404687121.json	null	{"ads_id": 73, "ads_symbols": "*NONH", "adsorption_site": [[-1.2, 12.53, 16.73]], "anomaly": 1, "bulk_id": 6977, "bulk_mpid": "mp-5706", "bulk_symbols": "P4Se12Sn4", "class": 2, "frame_number": "508", "miller_index": [2, 2, -1], "shift": 0.125, "system_id": "random1851456", "top": true, "hash": "2948113265987494404687121893553884590917182493590037808844905659384612565029845597058165544235361187535628574479386006909411825756453562898024790754872385", "id": "MD_2948113265987494404687121"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -326.20613488000004, "hash": "5919859218862480578931712412954438866606211967231854707360198071684739735480682690832028089185184226471392158381679747052310786004424043898627027797657380", "id": "MD_5919859218862480578931712"}
PO_1000811906074459289459677	10008119060744592894596776544241154181693834868774713030091307254987766035551414452967501568072603755978541723748968184122463272548487480624809271974268979	2025-04-16T15:18:29	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-477.275006	[ [ -0.08983787, -0.01226863, -0.30970468 ], [ 0.08175517, 0.1074313, -0.01950906 ], [ -0.08827556, 0.36351861, -0.12804077 ], [ -0.11652391, 0.13808628, -0.03951583 ], [ 0.0899401, 0.07589583, 0.04330479 ], [ -0.03091598, 0.13199...	null	null	null	null	null	-0.957299	null	2.257829	0.560944	null	CO_4152405930471858121877047	4152405930471858121877047073367300169149425059248842223518830105232974919566377387035487390920033186885441332444907166814156863101976598385367674698200140	1251631060257478997125301547157853254543931447865823996984407020518421792895771539984096795800718820943049319876090065119197357284169523146810318373776809	[ [ 10.50542083, 0, -0.1340193 ], [ -0.53641034, 8.16629308, -0.37630262 ], [ 0, 0, 29.53308684 ] ]	[ [ 1.87251442, 2.21490839, 18.20968865 ], [ 3.66597417, 5.68584231, 16.48602669 ], [ 3.02212993, 4.45370442, 18.71963385 ], [ -0.2192226, 8.01389845, 17.06185876 ], [ 0.85481818, 5.00512773, 17.61099876 ], [ 3.22204049, 0.5090932...	[ true, true, true ]	C2H3Mo36O2Ti12	C2H3Mo36O2Ti12	A36B12C3D2E2	[ "C", "H", "Mo", "O", "Ti" ]	[ 0.03636363636363636, 0.05454545454545454, 0.6545454545454545, 0.03636363636363636, 0.21818181818181817 ]	[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 6, 6, 1, 1, 1, 8, ...	55	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random2054507__config_22" ]	[ "materials_project_id:mp-1017983", "open_catalyst_id:random2054507", "file:random2054507.extxyz", "frame:22" ]	data/MD/5255/MD_3689596177362883191735255.json	data/MD/0976/MD_1247875500692875525040976.json	null	{"ads_id": 42, "ads_symbols": "*COHCHOH", "adsorption_site": [[2.7, 2.99, 20.3]], "anomaly": 1, "bulk_id": 674, "bulk_mpid": "mp-1017983", "bulk_symbols": "TiMo3", "class": 0, "frame_number": "22", "miller_index": [2, 1, 1], "shift": 0.061, "system_id": "random2054507", "top": true, "hash": "12478755006928755250409765499789364641643012144030289626988106758050125201565637250030829037657639209494794141496479445596718362869165532208969983091142123", "id": "MD_1247875500692875525040976"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -476.31770638, "hash": "3689596177362883191735255708368568919305252875873555099698897969356146477367774858343030234336122829416808478774064458056031122046831759979850052261199037", "id": "MD_3689596177362883191735255"}
PO_1000899027875544172611921	10008990278755441726119215877048578305290701230028828940083521582661537635973530956676894226513521514289617331581187244126572973806699080697890344899620755	2025-04-16T15:43:10	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-563.966818	[ [ 0.1909724, 0.01166103, -0.50713193 ], [ -0.12053111, -0.31247427, -0.56995601 ], [ 0.07794028, 0.14178001, -0.00475151 ], [ -0.17065478, 0.00648858, -0.51495529 ], [ -0.01176411, -0.35586222, -0.66763997 ], [ -0.01666176, 0.13...	null	null	null	null	null	-0.521773	null	2.59468	0.481154	null	CO_2044386425361150465672511	2044386425361150465672511643096474436313321518105922980318812121364281769187958440852329740810883528234559374912336280497399513299933200433744148285765315	7935098093624926093857954507692555168221868271740841926149597451101352606453307305974800850676232456750820991996746379393237335129396425300407737641569678	[ [ 12.17252932, 0, 0 ], [ -6.08626466, 13.56229169, -1.13019097 ], [ 0, 0, 32.77553825 ] ]	[ [ 4.56469856, 3.24929901, 13.0442875 ], [ 1.52156616, 2.11910808, 15.86976482 ], [ 4.58159427, 0.94312271, 18.80179556 ], [ 1.52156623, 3.24929901, 13.0442875 ], [ 4.5646985, 2.11910808, 15.86976482 ], [ 1.51319938, 0.92236115, ...	[ true, true, true ]	CAl48NPt24Ru24	Al48CNPt24Ru24	A48B24C24DE	[ "Al", "C", "N", "Pt", "Ru" ]	[ 0.4897959183673469, 0.01020408163265306, 0.01020408163265306, 0.24489795918367346, 0.24489795918367346 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 78, 78, 78, 78, 78, ...	98	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random630497__config_19" ]	[ "frame:19", "file:random630497.extxyz", "materials_project_id:mp-867125", "open_catalyst_id:random630497" ]	data/MD/4134/MD_8326805423287779433694134.json	data/MD/0975/MD_1299626737615505430940975.json	null	{"ads_id": 81, "ads_symbols": "*CN", "adsorption_site": [[7.61, 2.17, 20.49]], "anomaly": 0, "bulk_id": 4038, "bulk_mpid": "mp-867125", "bulk_symbols": "Al2RuPt", "class": 0, "frame_number": "19", "miller_index": [2, 1, 0], "shift": 0.042, "system_id": "random630497", "top": true, "hash": "12996267376155054309409754018640368956658334935548709532532417593867095487423497879016368054432710645962222461618008918213160592849870501862790646042247134", "id": "MD_1299626737615505430940975"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -563.4450447950001, "hash": "8326805423287779433694134702793655719660591939278102170232053253109366549052110878067184311223124593213321937503231018888570130070755960770501760084205628", "id": "MD_8326805423287779433694134"}
PO_1000862178939202986845176	10008621789392029868451760770076364527617406049094606099483679632522159892012751925483645245796036438656220681518096540461630710235542437502784620517361384	2025-04-16T16:33:27	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-384.815885	[ [ -0.001812, -0.00548636, 0.69058437 ], [ 0.00119873, 0.00433491, 0.44023419 ], [ 0.02778358, -0.00723549, 0.00020918 ], [ 0.00165129, 0.02162152, 0.69991277 ], [ 0.00443883, 0.0154485, 0.46676465 ], [ 0.00140952, -0.00813068, ...	null	null	null	null	null	-0.787471	null	0.874433	0.369498	null	CO_2846008300020479009592723	2846008300020479009592723584860532347269024168006820808347481063248070142665290715930128143171454283872953282549007341281214874948778085631971754842885298	10976204456366491405511786710127327490539165392422029400585094713078738662781287088095053913153766662110721120879827547175625738108392459230555434892146372	[ [ 9.9927837, 0, 0 ], [ 0, 9.9927837, 0 ], [ 0, 0, 33.309279 ] ]	[ [ 1.66546398, 1.66546398, 12.49097962 ], [ 1.66546398, 1.66546398, 15.82190752 ], [ 1.66827535, 1.66843764, 19.22669642 ], [ 1.66546398, 4.99639185, 12.49097962 ], [ 1.66546398, 4.99639185, 15.82190752 ], [ 1.67147794, 4.9919647...	[ true, true, true ]	C2HO2Pt27Sc27	C2HO2Pt27Sc27	A27B27C2D2E	[ "C", "H", "O", "Pt", "Sc" ]	[ 0.03389830508474576, 0.01694915254237288, 0.03389830508474576, 0.4576271186440678, 0.4576271186440678 ]	[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, ...	59	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1519637__config_226" ]	[ "open_catalyst_id:random1519637", "materials_project_id:mp-892", "frame:226", "file:random1519637.extxyz" ]	data/MD/4453/MD_7879266226950460653564453.json	data/MD/9049/MD_7339154661607983452269049.json	null	{"ads_id": 22, "ads_symbols": "*COCHO", "adsorption_site": [[7.63, 5.7, 21.86]], "anomaly": 0, "bulk_id": 2213, "bulk_mpid": "mp-892", "bulk_symbols": "ScPt", "class": 0, "frame_number": "226", "miller_index": [1, 0, 0], "shift": 0.25, "system_id": "random1519637", "top": true, "hash": "7339154661607983452269049684785024778593326969181864106662223904992855151848278396826101218005851147556583358554130965346001060834066634362902953772502885", "id": "MD_7339154661607983452269049"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -384.02841409999996, "hash": "7879266226950460653564453890319827458681907645191861059100952916087896471420224404709071744806677490230157004452434034409622976907102533247609182042681327", "id": "MD_7879266226950460653564453"}
PO_1000825230953268025446646	10008252309532680254466463873214733976951887415770495730874160929798750594651086717971709070728276606864160993836695623367752108325889883460661517674569132	2025-04-16T16:32:54	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-499.880771	[ [ 0.22873901, 0.44731916, 0.48570468 ], [ -0.00123514, 1.392825, 1.52301955 ], [ 0.00092882, 0.59498022, 2.06891971 ], [ -0.0000019, -0.20188021, -0.13277758 ], [ 0.00470115, 0.45721491, 0.24907688 ], [ -0.00024092, 1.36228584, ...	null	null	null	null	null	4.060174	null	2.420661	0.903771	null	CO_9828958906471821580251037	9828958906471821580251037054952836878180523710135055246671249710367923703875212047989774162821017107835419121334380989372306501991823536739799942509287431	9215372258677088786799294437828979462587978786279145311452775125466614886407681420084256379930505248273703314710477490598448718309985991086143137899651355	[ [ 10.18496061, 0, 0 ], [ 0, 16.04481729, 2.37713245 ], [ 0, 0, 39.77402753 ] ]	[ [ 2.54624015, 9.82146395, 22.92245113 ], [ 2.54624015, 1.7990553, 16.76213147 ], [ 0.84874668, 14.24576199, 18.09642915 ], [ 0.84874668, 6.22335334, 21.87961636 ], [ 5.94122699, 9.82146395, 22.92245113 ], [ 5.94122699, 1.7990553...	[ true, true, true ]	H3Cr12NNb12OS60	Cr12H3NNb12OS60	A60B12C12D3EF	[ "Cr", "H", "N", "Nb", "O", "S" ]	[ 0.1348314606741573, 0.033707865168539325, 0.011235955056179775, 0.1348314606741573, 0.011235955056179775, 0.6741573033707865 ]	[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 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, ...	89	6	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1338659__config_48" ]	[ "open_catalyst_id:random1338659", "file:random1338659.extxyz", "materials_project_id:mp-1209946", "frame:48" ]	data/MD/5784/MD_1189633378395913938615784.json	data/MD/6728/MD_2269624007733332766666728.json	null	{"ads_id": 79, "ads_symbols": "*OHNH2", "adsorption_site": [[0.85, 13.51, 27.14]], "anomaly": 3, "bulk_id": 8630, "bulk_mpid": "mp-1209946", "bulk_symbols": "Nb2Cr2S10", "class": 2, "frame_number": "48", "miller_index": [1, 0, -2], "shift": 0.053, "system_id": "random1338659", "top": false, "hash": "2269624007733332766666728231684572408871291662071628940462157426586871584518519236756242203929464859251252020083782340276964537450396872495079811465259346", "id": "MD_2269624007733332766666728"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -503.940944975, "hash": "11896333783959139386157849067924878406569946782767635595900386589685906258792899250637943176045299707734192122373150989616629596631017209885331725668426625", "id": "MD_1189633378395913938615784"}
PO_1000872874961156618857158	10008728749611566188571582633579622472860519766152196464664766961051790211901385249001228383043332304773706171029381991778350818224267309193148641309558754	2025-04-16T15:44:09	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-516.735861	[ [ -0.00741704, -0.08269679, 0.06628766 ], [ -0.33205735, 0.13968878, 0.47739239 ], [ -0.0461202, 0.13595482, 0.01134068 ], [ -0.32415965, 0.39630005, 0.59338437 ], [ 0.15035742, -0.13783607, -0.72202955 ], [ 0.13111775, -0.17355...	null	null	null	null	null	-2.51366	null	0.871162	0.336213	null	CO_1222694180137948430636280	12226941801379484306362804150110589174202590061276552434609549075489864330740988431166779319444466219529177141123092411905401628951889752958452169920307360	13380262489697652524288274586481207153193198858242873366569190896377188372235974655866646430028924861430610990074287656253675853262824509498324214843477319	[ [ 12.47423528, 0, 0.87024599 ], [ 3.11855882, 23.83113992, -2.90857704 ], [ 0, 0, 37.51366239 ] ]	[ [ 6.70577609, 19.32559649, 14.22370441 ], [ 6.70577609, 7.41002653, 14.22370466 ], [ 3.58721727, 7.41002653, 17.13228157 ], [ 3.58721727, 19.32559649, 10.8800045 ], [ 5.76845919, 16.42111339, 16.34485738 ], [ 5.76845919, 4.50554...	[ true, true, true ]	C2H5OSe64Sn64	C2H5OSe64Sn64	A64B64C5D2E	[ "C", "H", "O", "Se", "Sn" ]	[ 0.014705882352941176, 0.03676470588235294, 0.007352941176470588, 0.47058823529411764, 0.47058823529411764 ]	[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, ...	136	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1804334__config_95" ]	[ "frame:95", "open_catalyst_id:random1804334", "file:random1804334.extxyz", "materials_project_id:mp-691" ]	data/MD/4264/MD_9219022066806568004844264.json	data/MD/5278/MD_7291846575389748349095278.json	null	{"ads_id": 53, "ads_symbols": "*OCH2CH3", "adsorption_site": [[6.59, 20.04, 22.39]], "anomaly": 0, "bulk_id": 1010, "bulk_mpid": "mp-691", "bulk_symbols": "Se4Sn4", "class": 2, "frame_number": "95", "miller_index": [2, 2, 1], "shift": 0.125, "system_id": "random1804334", "top": true, "hash": "7291846575389748349095278740733808496748388686886656516156755977921940949597316501207320843875119214619746147389598852476746026667568141517493392010191011", "id": "MD_7291846575389748349095278"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -514.2222012899999, "hash": "9219022066806568004844264808607686564587462926346083262806843958485590725859601570788818485948920546141035424414811413410272331248129980807901435006670462", "id": "MD_9219022066806568004844264"}
PO_1000871007746940763214146	10008710077469407632141463931715784241685982141238104047765735718222627156733955300002400723749968210976062316095607320850917848110727886667666308169567656	2025-04-16T15:42:51	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-418.107325	[ [ 0.00065498, -0.02014396, -0.16308769 ], [ -0.00652664, 0.00004782, -1.19874503 ], [ -0.04662836, 0.1191692, -0.02620505 ], [ 0.02975179, -0.05343896, 0.14723027 ], [ 0.00140811, 0.01869775, -0.16507864 ], [ -0.00408618, -0.003...	null	null	null	null	null	-3.149765	null	1.49287	0.414923	null	CO_2447279293116852515472414	2447279293116852515472414497923435528667882126028287581321251692782573093420322431098467593059102267225336363886527693105920554228790201311022982409444207	10449374837272585583706359297486355044619782777587913625986986086644342674013658410223419209032124494210734134462689425602060460865156828045798124616551087	[ [ 9.20055739, 0, 0 ], [ 0, 9.20055739, 0 ], [ 0, 0, 39.03465912 ] ]	[ [ 2.30013935, 0, 18.91467502 ], [ 0, 2.30013935, 15.6617865 ], [ 2.3166066, -0.08484027, 25.24091644 ], [ 0, 2.30013935, 22.16756315 ], [ 2.30013935, 4.6002787, 18.91467502 ], [ 0, 6.90041804, 15.6617865 ], [ 2.29169...	[ true, true, true ]	C2H3Ga16ORh32Y16	C2Ga16H3ORh32Y16	A32B16C16D3E2F	[ "C", "Ga", "H", "O", "Rh", "Y" ]	[ 0.02857142857142857, 0.22857142857142856, 0.04285714285714286, 0.014285714285714285, 0.45714285714285713, 0.22857142857142856 ]	[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 45, 39, 39, 39, 39, 39, ...	70	6	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random944406__config_115" ]	[ "file:random944406.extxyz", "open_catalyst_id:random944406", "frame:115", "materials_project_id:mp-866156" ]	data/MD/3488/MD_1147528711183128315503488.json	data/MD/0451/MD_4388440516423862531970451.json	null	{"ads_id": 35, "ads_symbols": "*COCH3", "adsorption_site": [[1.93, 6.9, 26.26]], "anomaly": 0, "bulk_id": 6493, "bulk_mpid": "mp-866156", "bulk_symbols": "YGaRh2", "class": 0, "frame_number": "115", "miller_index": [1, 0, 0], "shift": 0.125, "system_id": "random944406", "top": false, "hash": "4388440516423862531970451919194750470487935312944473146756400040840078153943975205753945890406770804686768008552777878423351057821572440148323909978209408", "id": "MD_4388440516423862531970451"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -414.95755981, "hash": "11475287111831283155034885220492432857214009035626379230472739503884177866794382128351705018008776188715614196710500556985615993757577914130786644044394142", "id": "MD_1147528711183128315503488"}
PO_1000833575498768150561228	10008335754987681505612287414325282462199984209409326598014987336220423321381145349519618873501913536516015391082426785670862739300786734644307952435518946	2025-04-16T16:31:33	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-242.415963	[ [ -0.49141268, -0.03860337, -0.82859134 ], [ -0.30660059, -0.09432832, -0.41359825 ], [ -0.21445834, 0.01638867, -0.3956569 ], [ -0.31189374, -0.38511845, -0.70642273 ], [ 0.01077513, -0.0136055, 0.1179001 ], [ 0.16713095, -0.11...	null	null	null	null	null	1.103946	null	3.251873	0.73746	null	CO_1088761585229756473931684	10887615852297564739316842281598093485872915207598986245485265401316594912529791277713215891674599919759715445496124101624738547385236434841787365951666874	295367291099656097659709098953604428466931061335400808733220862142954019385656238039055983145072286648822362991561172558398282217776292155290492047005805	[ [ 8.54780948, 0, -4.9350801 ], [ 0, 8.91091078, -4.9350801 ], [ 0, 0, 39.48064081 ] ]	[ [ 0, 6.68318308, 12.95458527 ], [ 0, 2.2277277, 17.88966537 ], [ 2.8492698, 6.68318308, 12.95458542 ], [ 1.42463494, 2.2277277, 15.42212517 ], [ 1.44252243, 0, 18.72250618 ], [ 1.44252243, 4.45545539, 12.12174455 ], [ ...	[ true, true, true ]	Al40NO2W8	Al40NO2W8	A40B8C2D	[ "Al", "N", "O", "W" ]	[ 0.7843137254901961, 0.0196078431372549, 0.0392156862745098, 0.1568627450980392 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 74, 74, 74, 74, 74, 74, 74, 74, 7, 8, 8 ]	51	4	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random511016__config_30" ]	[ "frame:30", "materials_project_id:mp-30337", "file:random511016.extxyz", "open_catalyst_id:random511016" ]	data/MD/4760/MD_1034937834037902491574760.json	data/MD/0919/MD_9181722748145180678740919.json	null	{"ads_id": 75, "ads_symbols": "*NO2", "adsorption_site": [[5.88, 2.99, 19.64]], "anomaly": 1, "bulk_id": 110, "bulk_mpid": "mp-30337", "bulk_symbols": "Al10W2", "class": 0, "frame_number": "30", "miller_index": [1, 0, 1], "shift": 0.377, "system_id": "random511016", "top": true, "hash": "9181722748145180678740919953423937133806679435328199488904180715472876074648075513163876736244436145094416489813068654532453247325175969104119775961127737", "id": "MD_9181722748145180678740919"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -243.519909795, "hash": "10349378340379024915747603202676923353630115089437009230829815666443239138301522594393289634588751976751005333964311313001238775273518013629912420629243998", "id": "MD_1034937834037902491574760"}
PO_1000867917232375890894877	10008679172323758908948772874885073133074403849222054217505545216788325950852276100044694054069852438880234534559427740305746933776566105171033327724729270	2025-04-16T16:46:19	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-301.661531	[ [ 0.08031772, 0.09501896, -0.06591987 ], [ -0.04864924, -0.01710684, 0.00681949 ], [ 0.08913987, 0.20730287, 0.01433461 ], [ -0.31026144, 0.68996934, 1.00591099 ], [ -0.07723864, -0.00914987, -0.05747582 ], [ -0.03578825, 0.0108...	null	null	null	null	null	-1.367411	null	1.40809	0.327039	null	CO_1262119009828376799825093	12621190098283767998250935311477062130577892684101536583975585302048248490728150846783619796968954969874456314791812515486422181484939533197874988499099857	4838412128469477039532143282312433435825724294494462741699746614218125317280276813919095157560267036428106845039120446593696195568490521208707479727113254	[ [ 10.01015522, 0, 0 ], [ 0, 9.01220259, -1.99201852 ], [ 0, 0, 36.91892376 ] ]	[ [ 1.66835924, 0.16455534, 16.36109834 ], [ 1.65163327, 4.27879201, 20.00274593 ], [ 6.67343685, 2.41760599, 18.17052645 ], [ 6.67343685, 6.92370728, 12.55965172 ], [ 2.95010776, 1.89550422, 17.75122579 ], [ 2.89286319, 5.8984790...	[ true, true, true ]	C2H2Ni36S24	CHNi18S12	A18B12CD	[ "C", "H", "Ni", "S" ]	[ 0.03125, 0.03125, 0.5625, 0.375 ]	[ 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, 28, 28, 28, 28, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, ...	64	4	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1393962__config_136" ]	[ "materials_project_id:mp-362", "frame:136", "file:random1393962.extxyz", "open_catalyst_id:random1393962" ]	data/MD/7021/MD_1192288169504391775477021.json	data/MD/1947/MD_9585008673001925477721947.json	null	{"ads_id": 24, "ads_symbols": "*CCH2", "adsorption_site": [[8.99, 5.01, 21.03]], "anomaly": 0, "bulk_id": 1045, "bulk_mpid": "mp-362", "bulk_symbols": "S2Ni3", "class": 2, "frame_number": "136", "miller_index": [2, -1, 2], "shift": 0.073, "system_id": "random1393962", "top": false, "hash": "9585008673001925477721947634743468985170042523533480807495877397611974457438421380888880022069519493562268545366515954798989775489798207390727886044812661", "id": "MD_9585008673001925477721947"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -300.29412028999997, "hash": "11922881695043917754770213792372137824666547941123943190969571038605473439599543642859227852754012589371043649061408962872413831732955737281015373147935496", "id": "MD_1192288169504391775477021"}
PO_1000880243702071100907345	1000880243702071100907345224264538571663929812854637689191737595440561827229518163850265354472871989633235465258385066907627003258039811663512963942257896	2025-04-16T16:32:30	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-100.742924	[ [ 0.00076928, -0.01691369, 0.22337149 ], [ 0.01533997, 0.00219741, 0.00503683 ], [ -0.04429395, 0.04088206, 0.0196675 ], [ -0.04374168, -0.09187234, -0.09048147 ], [ 0.27048308, 0.18842463, -0.19729004 ], [ 0.00752402, 0.1164612...	null	null	null	null	null	-4.243488	null	0.460246	0.117319	null	CO_4679917839387979703523354	4679917839387979703523354879593681066661091417458857231678294194861627243213878934395764520050788566356311738819982957719070316484761673745172611641299179	5067955335496118093846869050320692730937453343465419948935330154377557364637696401959191099472081136844102110039380298622356796436226084512046396385583461	[ [ 8.93296118, 0, 2.20405619 ], [ 5.25026409, 13.09336942, 3.46971762 ], [ 0, 0, 40.98053582 ] ]	[ [ 3.16526246, 1.12365974, 23.96949769 ], [ 5.10531721, 11.08798294, 29.34137486 ], [ 6.71106878, 4.39700209, 21.97289662 ], [ 10.2568751, 7.67034445, 19.97629556 ], [ 11.33504791, 11.77704258, 28.62380132 ], [ 7.78924159, 8.5037...	[ true, true, true ]	C2H4Ca32Hg16O	C2Ca32H4Hg16O	A32B16C4D2E	[ "C", "Ca", "H", "Hg", "O" ]	[ 0.03636363636363636, 0.5818181818181818, 0.07272727272727272, 0.2909090909090909, 0.01818181818181818 ]	[ 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, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 6, 6, 1, 1, 1, 1, ...	55	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random2054999__config_150" ]	[ "file:random2054999.extxyz", "materials_project_id:mp-1103139", "open_catalyst_id:random2054999", "frame:150" ]	data/MD/3630/MD_9566850796024911604803630.json	data/MD/6013/MD_1071767085491101089316013.json	null	{"ads_id": 44, "ads_symbols": "*OCHCH3", "adsorption_site": [[7.89, 6.9, 28.56]], "anomaly": 0, "bulk_id": 1762, "bulk_mpid": "mp-1103139", "bulk_symbols": "Ca8Hg4", "class": 0, "frame_number": "150", "miller_index": [1, 1, 2], "shift": 0.032, "system_id": "random2054999", "top": true, "hash": "10717670854911010893160131381103759161550884348335922595512733943010547820397136247428590954074327138074026343136478946840251021606932620947309476495417843", "id": "MD_1071767085491101089316013"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -96.49943625, "hash": "9566850796024911604803630514129587283047094389728062680166850990621489379539102937321256663779228725658216634787609725967563978333210026418131127232134955", "id": "MD_9566850796024911604803630"}
PO_1000860662161908385680448	10008606621619083856804485680522126771834690783631135389820978602028283382909463227271408225895291877640546302580076061510312997387744092383174745344891167	2025-04-16T15:43:22	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-265.1095	[ [ 0.00257613, -0.0172143, 0.03533232 ], [ -0.04274249, 0.04047083, -0.05054325 ], [ 0.09707997, 0.0223071, 0.02860337 ], [ 0.09887244, 0.0047081, 0.01842418 ], [ -0.0793577, 0.08814996, -0.15050102 ], [ 0.01199215, 0.08437687, ...	null	null	null	null	null	0.902017	null	1.093528	0.238422	null	CO_2971994103429387358648250	2971994103429387358648250342437889389474070951835617994419573496584581912468692219636388049366061912489297044377990910649761100334462224756885209740154144	3747319225792808908400078454560303953990017821034438410130460393090566574142765950085544975938326904977407849254367792431723863277813467283518101134065662	[ [ 10.62199233, 0, 0.59827545 ], [ 4.18667929, 11.04543433, 1.34216864 ], [ 0, 0, 37.83697108 ] ]	[ [ 7.36320058, 5.49203538, 19.98842024 ], [ 9.33137613, 4.20338488, 24.20245394 ], [ 2.9998325, 4.8784002, 21.78324639 ], [ 6.12914466, 4.57158255, 22.97979737 ], [ 10.49251274, 5.18521773, 21.18497122 ], [ 1.62376023, 3.86096747...	[ true, true, true ]	HNPd24Sb24Sr12	HNPd24Sb24Sr12	A24B24C12DE	[ "H", "N", "Pd", "Sb", "Sr" ]	[ 0.016129032258064516, 0.016129032258064516, 0.3870967741935484, 0.3870967741935484, 0.1935483870967742 ]	[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 38, 38, 38, 38, 38, ...	62	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1421938__config_27" ]	[ "file:random1421938.extxyz", "frame:27", "materials_project_id:mp-8468", "open_catalyst_id:random1421938" ]	data/MD/1041/MD_7821036931204484994601041.json	data/MD/6144/MD_9360213720343783256026144.json	null	{"ads_id": 74, "ads_symbols": "*NH", "adsorption_site": [[8.57, 6.72, 25.39]], "anomaly": 0, "bulk_id": 5913, "bulk_mpid": "mp-8468", "bulk_symbols": "Sr2Pd4Sb4", "class": 1, "frame_number": "27", "miller_index": [2, 1, 1], "shift": 0.021, "system_id": "random1421938", "top": true, "hash": "9360213720343783256026144607501412028256262943260289328338817978108654131493864318982887852187877639131157590070116240004216623254195136717889240281626070", "id": "MD_9360213720343783256026144"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -266.011517365, "hash": "7821036931204484994601041506644118906738864239345380457777575425012192339094653320776508368047480148056553532086549858800515597632354520867614249286342582", "id": "MD_7821036931204484994601041"}
PO_1000834066334651170056539	10008340663346511700565395458416118028181823565320381965448050714139175787455115763556297386635434730094963370681350628718132313740667176441141641658229658	2025-04-16T17:45:47	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-123.560841	[ [ -0.123344, 0.0339276, -0.19993011 ], [ 0.02705602, -0.10190216, -0.18568617 ], [ -0.06134609, -0.08189456, -0.09292271 ], [ -0.13188906, -0.02342956, -0.21741216 ], [ 0.03042318, 0.10920288, -0.20673458 ], [ -0.04024074, 0.082...	null	null	null	null	null	-0.21399	null	1.155018	0.302849	null	CO_1001595252849073581334800	10015952528490735813348000441453563485112691638112570394343827579915149250578664278190580657640619596757148164622057674516276325187461155745144216523912544	8703909153691584435298316676920101080603525570003968425816415469429633812269544831847208332342828895150298065218201231533522965023688230774722463075785954	[ [ 7.79359363, 0, -4.49963338 ], [ 0, 8.95333294, 0 ], [ 0, 0, 32.99731146 ] ]	[ [ 0, 2.23833323, 13.99885927 ], [ 0, 2.23833323, 16.99861515 ], [ -0.0956164, 2.21238281, 19.96869159 ], [ 0, 6.7149997, 13.99885927 ], [ 0, 6.7149997, 16.99861515 ], [ -0.09388132, 6.73998577, 19.97284039 ], [ 2.597...	[ true, true, true ]	C2HAg18Al18O	Ag18Al18C2HO	A18B18C2DE	[ "Ag", "Al", "C", "H", "O" ]	[ 0.45, 0.45, 0.05, 0.025, 0.025 ]	[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 6, 6, 1, 8 ]	40	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1684829__config_16" ]	[ "file:random1684829.extxyz", "materials_project_id:mp-1228901", "open_catalyst_id:random1684829", "frame:16" ]	data/MD/7697/MD_1221978940002574932897697.json	data/MD/9660/MD_8936721869139738348039660.json	null	{"ads_id": 21, "ads_symbols": "*CCHO", "adsorption_site": [[2.84, 4.48, 19.23]], "anomaly": 0, "bulk_id": 3486, "bulk_mpid": "mp-1228901", "bulk_symbols": "AlAg", "class": 0, "frame_number": "16", "miller_index": [1, 0, 0], "shift": 0.333, "system_id": "random1684829", "top": true, "hash": "8936721869139738348039660772789637672546735852662346880366575927923991279319634614738740867625928678689649673815844668686400295204246917866111006187022309", "id": "MD_8936721869139738348039660"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -123.34685048, "hash": "12219789400025749328976971458955466918326892286665707824149881560395989139730529395692776686081812868115638901844236010029897809860371642156221553399628842", "id": "MD_1221978940002574932897697"}
PO_1000804564202525732831017	10008045642025257328310176438599563865189324671658850580038597311832290419448537755905085724820028317666648333685848556338892181057130683679872532026866864	2025-04-16T16:31:33	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-220.925964	[ [ -0.0656724, 0.00136896, -0.24506926 ], [ 0.07336764, -0.083763, 0.07245113 ], [ -0.06202731, 0.2629342, -0.06429357 ], [ -0.12351102, -0.22598337, -0.17534361 ], [ -0.02832942, 0.10171082, -0.35936908 ], [ 0.13687715, -0.23443...	null	null	null	null	null	2.970426	null	1.151744	0.300869	null	CO_1236222390891860050455173	12362223908918600504551738419316875918463866412854681131513810157541730693295369356540683172800308441346392214304381406507229356165061504976240990007901252	11099935853091662212079301841146881384850118601159455666352038568635171208161076720441124946445723242316573621940982674286391780266980274338269163406760605	[ [ 10.61004847, 0, -4.70493685 ], [ 0, 32.69685374, -4.70493685 ], [ 0, 0, 32.93455795 ] ]	[ [ 10.31210494, 6.15609463, 10.11131947 ], [ 10.31210494, 22.5045215, 5.40638266 ], [ 0.29794353, 2.0181188, 12.46378794 ], [ 0.29794353, 18.36654567, 12.46378789 ], [ 5.00708071, 10.19233224, 12.70762421 ], [ 5.00708071, 26.5407...	[ true, true, true ]	K32NOTe48	K32NOTe48	A48B32CD	[ "K", "N", "O", "Te" ]	[ 0.3902439024390244, 0.012195121951219513, 0.012195121951219513, 0.5853658536585366 ]	[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, ...	82	4	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random2086524__config_185" ]	[ "materials_project_id:mp-7289", "file:random2086524.extxyz", "open_catalyst_id:random2086524", "frame:185" ]	data/MD/9577/MD_2383903518057627315189577.json	data/MD/8212/MD_9873555040655407272898212.json	null	{"ads_id": 76, "ads_symbols": "*NO", "adsorption_site": [[7.54, 25.86, 13.56]], "anomaly": 0, "bulk_id": 2955, "bulk_mpid": "mp-7289", "bulk_symbols": "K8Te12", "class": 1, "frame_number": "185", "miller_index": [2, 2, 1], "shift": 0.09, "system_id": "random2086524", "top": true, "hash": "9873555040655407272898212023931543001373161134061400780861838329541413091068202771199231818270220291069353290844880968031822656007804467222904238589438931", "id": "MD_9873555040655407272898212"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -223.89639048499998, "hash": "2383903518057627315189577865303863714608304763811806570619080079467522928322141793951494081084491009005504468463685455053484197839590960368736233389933224", "id": "MD_2383903518057627315189577"}
PO_1000868898873750499815589	10008688988737504998155898433083204988049756086130325522127075577678843228557011179351520521242904273109765577118614504116239567379182047575834146888247302	2025-04-16T18:41:56	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-416.658789	[ [ -0.15823004, -0.01094357, -0.13645894 ], [ -0.4201891, -0.47328525, -0.95393727 ], [ 0.23361837, -0.2107381, 0.08188767 ], [ -0.30031148, 0.11273823, -0.44015548 ], [ -0.49412058, 0.21098055, -0.78017318 ], [ -0.54175887, 0.26...	null	null	null	null	null	2.521604	null	1.775298	0.652127	null	CO_9708182788932296000682064	9708182788932296000682064762387235265806676084223801697886606151570598385101503472308246681416464506380758185853372580010623695492369700648986413103727408	912857686621768323323164830095898987653323015091099450441349929380216536234127235725127402563950068576395051684641027985689536716204243215319216089238609	[ [ 11.89431693, 0, -4.30795818 ], [ -2.29163459, 9.68863035, 3.26730994 ], [ 0, 0, 37.95127811 ] ]	[ [ 4.07879804, 3.58777907, 25.93496701 ], [ 1.14654413, 3.4560231, 24.29117915 ], [ 1.12867071, 6.57984699, 27.3364141 ], [ 4.11866965, 6.23260725, 23.21626238 ], [ 4.12012336, 3.4560231, 20.05158322 ], [ 1.14654413, 3.4560231, ...	[ true, true, true ]	C2HHf16OS48	C2HHf16OS48	A48B16C2DE	[ "C", "H", "Hf", "O", "S" ]	[ 0.029411764705882353, 0.014705882352941176, 0.23529411764705882, 0.014705882352941176, 0.7058823529411765 ]	[ 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 72, 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, ...	68	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random2241342__config_37" ]	[ "file:random2241342.extxyz", "open_catalyst_id:random2241342", "materials_project_id:mp-9922", "frame:37" ]	data/MD/6332/MD_2855714673366742423666332.json	data/MD/3135/MD_7494429943904933145803135.json	null	{"ads_id": 21, "ads_symbols": "*CCHO", "adsorption_site": [[-1.25, 7.5, 29.22]], "anomaly": 3, "bulk_id": 1858, "bulk_mpid": "mp-9922", "bulk_symbols": "S6Hf2", "class": 2, "frame_number": "37", "miller_index": [1, 1, -1], "shift": 0.106, "system_id": "random2241342", "top": false, "hash": "7494429943904933145803135709720115496388642861310552116295959974873036342840990888996015492340806688172350125291800803526179716000356846831091541498219097", "id": "MD_7494429943904933145803135"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -419.18039295, "hash": "2855714673366742423666332092949023524053945810788505247987218028456216506072039449808638407104764110424482896453142923658987657559121638238810652951851146", "id": "MD_2855714673366742423666332"}
PO_1000873920496068708585051	10008739204960687085850512900436145825206932846921716191982771675225052194338229969866124384716394424526236752128109753772671651890723512741003599345597156	2025-04-16T17:45:01	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-188.908798	[ [ 0.83904542, 0.75800099, 0.00077662 ], [ 0.04074764, -0.28357812, -0.52509712 ], [ 0.19623731, 0.0271299, 0.05063937 ], [ 0.01738226, -0.01247101, -0.00718542 ], [ -0.4515025, -0.15359111, -0.07563087 ], [ -0.01003968, -0.00672...	null	null	null	null	null	-0.714772	null	2.059726	0.363944	null	CO_8493818075443758684891530	8493818075443758684891530150450893806451609849935691221385330479516547481987760772060590246179632243500966721450565116723193716171177971228905838082435683	6238316840044790548222426051290322832875702900021232891755910091038666964372259290084697572976113321542015856604617145358859904222513039395973052679922502	[ [ 14.0754544, 0, 3.52707934 ], [ -9.38363626, 12.923088, -8.62913411 ], [ 0, 0, 37.66648727 ] ]	[ [ -3.92561612, 9.00376754, 3.24974363 ], [ 0.7662021, 9.00376754, 7.56431058 ], [ 5.45802019, 9.00376754, 11.87887787 ], [ -0.75166234, 6.4409561, 14.20602693 ], [ 3.92561594, 6.31285625, 8.83695924 ], [ 8.69007693, 6.26899632, ...	[ true, true, true ]	CH2K24S24Zn12	CH2K24S24Zn12	A24B24C12D2E	[ "C", "H", "K", "S", "Zn" ]	[ 0.015873015873015872, 0.031746031746031744, 0.38095238095238093, 0.38095238095238093, 0.19047619047619047 ]	[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, ...	63	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1371146__config_101" ]	[ "frame:101", "file:random1371146.extxyz", "materials_project_id:mp-1147773", "open_catalyst_id:random1371146" ]	data/MD/1900/MD_6789417721762871486291900.json	data/MD/8681/MD_1900365690713644209828681.json	null	{"ads_id": 9, "ads_symbols": "*CH2", "adsorption_site": [[7.58, 5.73, 17.11]], "anomaly": 0, "bulk_id": 9695, "bulk_mpid": "mp-1147773", "bulk_symbols": "K4Zn2S4", "class": 2, "frame_number": "101", "miller_index": [1, 2, 2], "shift": 0.048, "system_id": "random1371146", "top": false, "hash": "1900365690713644209828681187050986413037199682357753883640289827262464180112254522598719170292695324751523823998155745625388341605177334795537891280462883", "id": "MD_1900365690713644209828681"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -188.19402624, "hash": "6789417721762871486291900494515629775155238604539278703840804338959722854008962130799725231009258293338078093431541241835580788480664247945427764092462469", "id": "MD_6789417721762871486291900"}
PO_1000891799771594283251202	10008917997715942832512026885177221536723505875100968172096798643370863089154595307261539049124606226722437855100638591546478600818803992822355744836496699	2025-04-16T17:55:11	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-339.9661	[ [ -0.0086497, -0.01221144, 0.24456999 ], [ -0.014018, 0.02234485, -0.01432024 ], [ -0.02002394, -0.00233672, 0.00902968 ], [ -0.47037177, -0.35872646, -0.06009792 ], [ 0.74205358, 0.28153509, 0.29658033 ], [ 0.00559168, -0.00354...	null	null	null	null	null	-1.14682	null	1.382763	0.419259	null	CO_3903303117573163039977233	3903303117573163039977233875553138761889082212794469920342790794508260292917022048877016863702977643091508334644483626023733492818429806907401987566800388	615685779887199665925609487817576035777061533699605826592356145500418901353076672068601466057357816572187745193912045084892416514308994323455714721404230	[ [ 12.7362746, 0, 4.23382517 ], [ 0, 31.5970592, -4.23382517 ], [ 0, 0, 33.87060136 ] ]	[ [ 7.70012288, 22.48307453, 13.47308727 ], [ 7.96287719, 6.59646433, 17.52717847 ], [ 4.40247544, 25.33544344, 13.7706455 ], [ 5.03615172, 9.11398467, 13.47308727 ], [ 1.33198558, 17.01324947, 11.35617468 ], [ 1.21769866, 0.75113...	[ true, true, true ]	H3In64NSe48	H3In64NSe48	A64B48C3D	[ "H", "In", "N", "Se" ]	[ 0.02586206896551724, 0.5517241379310345, 0.008620689655172414, 0.41379310344827586 ]	[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, ...	116	4	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random485539__config_220" ]	[ "frame:220", "file:random485539.extxyz", "open_catalyst_id:random485539", "materials_project_id:mp-19932" ]	data/MD/7626/MD_4472597032672323765427626.json	data/MD/4052/MD_1110994967303264990604052.json	null	{"ads_id": 72, "ads_symbols": "*NH3", "adsorption_site": [[3.25, 27.5, 13.48]], "anomaly": 0, "bulk_id": 1114, "bulk_mpid": "mp-19932", "bulk_symbols": "Se12In16", "class": 2, "frame_number": "220", "miller_index": [2, 2, 1], "shift": 0.173, "system_id": "random485539", "top": false, "hash": "1110994967303264990604052111820034562156768796737698323541442402040943629563289141447329073969809064798643227978912098897135660686832541884170508876335624", "id": "MD_1110994967303264990604052"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -338.819280045, "hash": "4472597032672323765427626420250413531787803232458624032330356742359648795573745968527939074611374140399688316957136295308342037235696835442322506275004772", "id": "MD_4472597032672323765427626"}
PO_1000861715713264240674855	10008617157132642406748551137560160166172470140591536879983828644168647624794669398625856616263874716623218741267206754224168603901720539360644437502671393	2025-04-16T18:41:56	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-267.436766	[ [ 0.42598384, 0.49374301, 0.21654555 ], [ -0.2059417, 0.10030789, -0.1489824 ], [ 0.02478387, 0.22277928, -0.22628343 ], [ 0.77609393, 0.4980363, -0.21059761 ], [ 0.0329187, 0.02165281, 0.00200015 ], [ 0.01615805, -0.10455032, ...	null	null	null	null	null	-2.038686	null	0.955159	0.354291	null	CO_6575918163672263911637699	6575918163672263911637699470519373843756782386031371998750281683748314063956442718440514039322592928752894744246112957222043414620201412478813567041418252	1887839972907736781110140519280120065325196304875415456027169635400805361893576762705708857978820335499123772985754992899206286489364044701750422432604626	[ [ 11.6227999, 0, 0 ], [ 0, 16.06820322, -4.67494973 ], [ 0, 0, 32.16568025 ] ]	[ [ 2.67555424, 5.26402243, 9.60516668 ], [ 2.67555424, 15.97615796, 10.06249794 ], [ 2.67555424, 10.62009012, 15.19477899 ], [ 5.58125422, 8.12614687, 9.7298109 ], [ 5.58125422, 2.77007918, 14.86209189 ], [ 5.5722097, 13.43178884...	[ true, true, true ]	CH4As48OZn48	As48CH4OZn48	A48B48C4DE	[ "As", "C", "H", "O", "Zn" ]	[ 0.47058823529411764, 0.00980392156862745, 0.0392156862745098, 0.00980392156862745, 0.47058823529411764 ]	[ 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, 33, 33, 33, 33, 33, ...	102	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random562817__config_136" ]	[ "materials_project_id:mp-7372", "frame:136", "file:random562817.extxyz", "open_catalyst_id:random562817" ]	data/MD/6194/MD_1384105325113394778536194.json	data/MD/2819/MD_5887641203798727653462819.json	null	{"ads_id": 16, "ads_symbols": "*OHCH3", "adsorption_site": [[10.34, 10.6, 18.31]], "anomaly": 0, "bulk_id": 539, "bulk_mpid": "mp-7372", "bulk_symbols": "Zn8As8", "class": 1, "frame_number": "136", "miller_index": [0, 1, 2], "shift": 0.0, "system_id": "random562817", "top": true, "hash": "5887641203798727653462819171820230561778242420045043011796101888775941547503160949746964341000097492251086505754932008065869966234478349155403975332882796", "id": "MD_5887641203798727653462819"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -265.39808052, "hash": "1384105325113394778536194308880694651257064986488041066478148921224027645582076353067750742995924841498649091683177167998244911924549280358779672086892896", "id": "MD_1384105325113394778536194"}
PO_1000865777015042233556980	10008657770150422335569808575841350332259189916198361482682221534652770656883995566328223521734127709808969898861109970511468763065876171103561275627357103	2025-04-16T17:55:11	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-500.688344	[ [ 0.10765383, 0.31207494, 0.87042236 ], [ 0.71352443, -0.30448525, 0.21108571 ], [ 0.03027358, 0.01344357, 0.18223141 ], [ 0.39285474, 1.40688787, 1.57011547 ], [ 0.20474541, -0.18056967, 0.1589483 ], [ -0.15617263, -0.01358845,...	null	null	null	null	null	0.027682	null	2.144512	0.453658	null	CO_2964711235359378998614857	2964711235359378998614857203334351801022951604413221591611154524111233818285454470754289888539254886693496960036909199969641340722714179682442108130609015	9763318366040531137755331845892405257070321402622056763251218693776609368244838184502035353216497023534996937988097868997027626451129071443703165503971058	[ [ 13.07361948, 0, -7.07653018 ], [ 0, 8.85137034, -3.53826509 ], [ 0, 0, 35.3826509 ] ]	[ [ 1.82791059, 7.40774317, 9.73022907 ], [ 4.70889915, 1.44362717, 11.49936147 ], [ 5.09631546, 5.86931234, 9.730229 ], [ 1.44049428, 2.982058, 11.49936154 ], [ 1.82791059, 7.40774317, 13.26849416 ], [ 4.70889915, 1.44362717, ...	[ true, true, true ]	N2P48Zr24	NP24Zr12	A24B12C	[ "N", "P", "Zr" ]	[ 0.02702702702702703, 0.6486486486486487, 0.32432432432432434 ]	[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, ...	74	3	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1589825__config_227" ]	[ "open_catalyst_id:random1589825", "frame:227", "file:random1589825.extxyz", "materials_project_id:mp-1523" ]	data/MD/6012/MD_6712082187440988946886012.json	data/MD/1929/MD_9258793302123556428231929.json	null	{"ads_id": 69, "ads_symbols": "*N2", "adsorption_site": [[2.45, 4.57, 18.86]], "anomaly": 2, "bulk_id": 2397, "bulk_mpid": "mp-1523", "bulk_symbols": "P8Zr4", "class": 2, "frame_number": "227", "miller_index": [1, 1, 1], "shift": 1.0, "system_id": "random1589825", "top": true, "hash": "9258793302123556428231929406078846551616092714162494083885022435809256279056672097305431061128784453068581225048594529454287028741077617951074561523600060", "id": "MD_9258793302123556428231929"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -500.71602523, "hash": "6712082187440988946886012546167765670951924750658278353706761783781887097769344664157291443032702982999849814519868506195130229331129956002130052856842155", "id": "MD_6712082187440988946886012"}
PO_1000808384592057669477544	10008083845920576694775448300706679224903340062949877987148941563280656732035517658103903101099366202239316506195784878177201771052150527407086901791132087	2025-04-16T18:44:42	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-483.709204	[ [ -0.04470607, 0.06764563, -0.11771622 ], [ -0.17872672, -0.0115854, -0.43281218 ], [ 0.03169773, -0.24626724, 0.06663381 ], [ 0.28174922, -0.02354264, 0.40672488 ], [ -0.00290859, 0.00227, 0.00322901 ], [ -0.04130289, -0.017202...	null	null	null	null	null	-3.93491	null	1.207363	0.273134	null	CO_1425406681305745783705218	1425406681305745783705218252168131513607313397971719318457758425495413684109464877023664710814750392892047821439247637725507850473827981710295852368538111	9569869793893385614557329750039439651316371440524314288140842204624851849974072859690436897943832704837585185150647446591130483950956259311930575232703459	[ [ 13.04264223, 0, -3.99344976 ], [ -1.32295239, 9.36394804, 3.33719751 ], [ 0, 0, 35.42537919 ] ]	[ [ 8.4209139, 5.15017142, 20.68249044 ], [ 0.33073808, 7.02296103, 21.38430773 ], [ 3.46844748, 3.27738181, 23.9741229 ], [ 5.28320449, 8.89575064, 18.09267562 ], [ 11.50086827, 1.34766596, 23.1896983 ], [ 9.08239009, 0.4681974, ...	[ true, true, true ]	C2H3Zr60	C2H3Zr60	A60B3C2	[ "C", "H", "Zr" ]	[ 0.03076923076923077, 0.046153846153846156, 0.9230769230769231 ]	[ 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, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, ...	65	3	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random544181__config_398" ]	[ "materials_project_id:mp-1077723", "open_catalyst_id:random544181", "frame:398", "file:random544181.extxyz" ]	data/MD/9465/MD_5586774783131931800029465.json	data/MD/4682/MD_1066694924617340046664682.json	null	{"ads_id": 34, "ads_symbols": "*CHCH2", "adsorption_site": [[8.69, 3.98, 28.79]], "anomaly": 0, "bulk_id": 11030, "bulk_mpid": "mp-1077723", "bulk_symbols": "Zr6", "class": 0, "frame_number": "398", "miller_index": [2, 1, 2], "shift": 0.044, "system_id": "random544181", "top": false, "hash": "10666949246173400466646820834789968469380233589833932088308647677355185480152629048555830799782868391936391835717160022632358427032653153048017856185956746", "id": "MD_1066694924617340046664682"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -479.77429452, "hash": "5586774783131931800029465777910966664520659435401701721630261423672133036795181206563317102214242277167648670778102235853334347176882110633310536265338043", "id": "MD_5586774783131931800029465"}
PO_1000814080454217623367478	10008140804542176233674782869251640279209266647440346835453129231340402655692356660345381550374000183387420580360488816918721302702211217732254741533271086	2025-04-16T20:58:52	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-540.073447	[ [ -0.00721505, -0.00594553, 0.00242484 ], [ 0.00541083, 0.00543798, -0.05725847 ], [ -0.00189305, -0.00180294, -0.30448201 ], [ 0.00334579, 0.00313709, 2.26549677 ], [ -0.00413976, 0.00863251, -0.03059528 ], [ -0.00164202, -0.00...	null	null	null	null	null	-0.497144	null	2.277378	0.324943	null	CO_1103823631926322156530192	1103823631926322156530192505248445856980650194767599177723370352076750738000433101415524828139980999167247209978714663945700594448447102402606317210890852	12448803744913333999640435359708744741200174970615022633880134866453708741881665247560743376386285391182685394210089198820361749837339699054675709678983928	[ [ 8.78979783, 0, 0 ], [ 0, 8.78979783, 0 ], [ 0, 0, 37.29195392 ] ]	[ [ 0.00504025, 4.39808047, 22.57022941 ], [ 2.19744946, 2.19744946, 19.42289254 ], [ 0, 0, 16.31522984 ], [ 2.19744946, 2.19744946, 13.20756714 ], [ -0.00063269, -0.00153892, 22.54837409 ], [ 2.19744946, 6.59234837, 19.422892...	[ true, true, true ]	C2H2Ir16OTi32V16	C2H2Ir16OTi32V16	A32B16C16D2E2F	[ "C", "H", "Ir", "O", "Ti", "V" ]	[ 0.028985507246376812, 0.028985507246376812, 0.2318840579710145, 0.014492753623188406, 0.463768115942029, 0.2318840579710145 ]	[ 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 23, 23, 23, 23, 23, ...	69	6	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random2221749__config_54" ]	[ "frame:54", "file:random2221749.extxyz", "materials_project_id:mp-972238", "open_catalyst_id:random2221749" ]	data/MD/5091/MD_1064099570955156846165091.json	data/MD/8555/MD_9740852457805365695228555.json	null	{"ads_id": 28, "ads_symbols": "CHCOH", "adsorption_site": [[7.59, 7.59, 25.6], [6.74, 6.74, 24.8]], "anomaly": 4, "bulk_id": 4468, "bulk_mpid": "mp-972238", "bulk_symbols": "Ti2VIr", "class": 0, "frame_number": "54", "miller_index": [1, 0, 0], "shift": 0.125, "system_id": "random2221749", "top": true, "hash": "9740852457805365695228555758820440906275283627187553617963965757351683253048774039492408187680593289972959446646340127433319320247051992385453121275266991", "id": "MD_9740852457805365695228555"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -539.57630298, "hash": "10640995709551568461650915862401228662253874634073248339214067185985042005913913765473548334179290004934384331710407602954088661495274815634322492062906738", "id": "MD_1064099570955156846165091"}
PO_1000820658945346937055280	10008206589453469370552806864151681926958659537173216911758519164530107012823216566047765987726417853460335291228536828330483738571085053707757908201272231	2025-04-16T18:55:10	DS_paumiiad6ttu_0	1	VASP	DFT-rPBE	-152.183325	[ [ 0.01674447, -0.01471576, -0.01242587 ], [ 0.00549045, -0.05056981, -0.00818897 ], [ 0.11166274, 0.03902514, 0.08333006 ], [ -0.0306331, -0.05698283, -0.01830526 ], [ 0.00707063, -0.02308656, 0.01059833 ], [ 0.01998288, -0.0422...	null	null	null	null	null	2.768254	null	0.191543	0.071988	null	CO_1655688628154837949722014	1655688628154837949722014035954426856633478956032599632455115886118084451615128136747461832638227068104660496797455961254661440150389559211433335633861795	11650502990639162688821060908721831125681697808158520061548209559671351964845697197193494673564016589104692074793872935314024484267759677098901210188711069	[ [ 12.9724361, 0, 0 ], [ 0, 13.75497011, -0.92495131 ], [ 0, 0, 40.31978566 ] ]	[ [ 12.89040218, 5.91562792, 25.25921406 ], [ 0, 0.14328098, 19.31026252 ], [ 3.12423585, 5.94962511, 25.14997405 ], [ 3.24310902, 0.14328098, 19.31026252 ], [ 12.78505108, 12.78761277, 24.80955337 ], [ 0, 7.02076604, 18.84778...	[ true, true, true ]	Ag16K32NOSb16	Ag16K32NOSb16	A32B16C16DE	[ "Ag", "K", "N", "O", "Sb" ]	[ 0.24242424242424243, 0.48484848484848486, 0.015151515151515152, 0.015151515151515152, 0.24242424242424243 ]	[ 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 51, 51, 51, 51, 51, ...	66	5	3	[ 1, 1, 1 ]	[ "OC20_IS2RES_val_id__file_random1260021__config_117" ]	[ "file:random1260021.extxyz", "frame:117", "open_catalyst_id:random1260021", "materials_project_id:mp-7643" ]	data/MD/6186/MD_3664248339056233861046186.json	data/MD/6270/MD_4061482086302901552606270.json	null	{"ads_id": 76, "ads_symbols": "*NO", "adsorption_site": [[6.81, 3.93, 25.77]], "anomaly": 0, "bulk_id": 5551, "bulk_mpid": "mp-7643", "bulk_symbols": "K4Ag2Sb2", "class": 1, "frame_number": "117", "miller_index": [1, 1, 0], "shift": 0.205, "system_id": "random1260021", "top": true, "hash": "4061482086302901552606270838432600665537344635388625324225406621691505282739565794405242038317873739135894389198592076160528186343626401045487814761545474", "id": "MD_4061482086302901552606270"}	{"basis_set": "def2-TZVPP", "input": {"EDIFFG": "1E-3"}, "property_keys": {"adsorption_energy": "free_energy - reference_energy", "atomic_forces": "forces", "energy": "free_energy"}, "reference_energy_for_adsorption_energy": -154.951579545, "hash": "3664248339056233861046186278360964125175441721181702970541414163379505571029616314011927546908274180194432783128917470640212967232272213344344841995464618", "id": "MD_3664248339056233861046186"}

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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 IS2RES val id. ColabFit, 2024. https://doi.org/10.60732/b4005525

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Dataset Name

OC20 IS2RES val id

Description

OC20_IS2RES_val_id is the in-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.

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

5024223

Number of atoms

406465318

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).