Datasets:

colabfit
/

mlearn_Ni_test

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_4725572993027414012130057	4725572993027414012130057404032896079560628866261937690267395120829548068802700681530719454832432147021557997112424976866644391581387021752363421612166968	2025-04-17T17:35:57	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-611.807851	[ [ 0.0801372, -0.39961424, -0.76058609 ], [ -1.26044748, 0.03654794, 0.59280549 ], [ -0.83743236, -0.42660508, 1.18185176 ], [ 0.17306562, -1.5071142, -0.21061978 ], [ -0.96540668, -0.7390119, -0.65078911 ], [ -0.36794193, -0.704...	[ [ 0.015465806115450216, -0.00290115139595476, -0.0020680248151078253 ], [ 0, 0.011198345829713408, 0.0016631823766529899 ], [ 0, 0, 0.016808784362708384 ] ]	true	null	null	null	null	null	4.057288	1.351797	null	CO_1946160427339688077236736	1946160427339688077236736641932186095006084461899092479576905598849191282785169783853838728338832517289911026031156143241124910024341529670761852724493094	11362640527484159993171753619046805311302938782054031935042749033021657311361662068356501958455669989905949311761956929017526653745258578801382331521922882	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 3.617711605249, 0.185144985193, 0.084545425529 ], [ 3.787150000429, 0.075955833204, 3.330110218619 ], [ 3.516267957663, 0.098262839867, 6.865598962804999 ], [ 3.502203636828, 3.6424351410340003, 10.497124514891 ], [ 3.671762852285, 3.68201924...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_22_of_40_of_AIMD_NVT_simulation_at_1000_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1083562906473760718601436	10835629064737607186014364258846453195914686971166011577466311981570727892515158322855919448496978261083903302068385415542659179816060125330211928441203938	2025-04-16T16:26:23	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-620.147	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ 0.004926288024387081, 0, 0 ], [ 0, 0.022170712740935787, 0.07780591905513842 ], [ 0, 0, -0.011084262246401142 ] ]	true	null	null	null	null	null	0	0	null	CO_1061448697476809051386654	10614486974768090513866547526895189949062231738724212642979998164180284305922014161388756261571276702149358040088983502328123261430193367506264582001507907	4881981525756143597771671336248850206650314519404211972433726357409136549184505920771136718414444174665525106184144948147263555991053866269784259854038998	[ [ 10.566645, 0, 0 ], [ -0.943357, 10.481743, 0 ], [ 0, 0, 10.524108 ] ]	[ [ -0.157226481119, 1.746960660581, 0 ], [ -0.157226481119, 1.746960660581, 3.508032491964 ], [ -0.157226481119, 1.746960660581, 7.016075508036 ], [ -0.4716785, 5.2408715, 0 ], [ -0.4716785, 5.2408715, 3.508032491964 ], [ -0.4716785,...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_4_strain_-0.0900" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5231810472948681084019993	5231810472948681084019993648667506334590846078599233357375091321978363703900318550832186610856935295240596397830366477767942443469698444172304963707041342	2025-04-16T20:04:36	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-558.431492	[ [ -0.63905889, -1.4358133, -0.90748157 ], [ 0.48435098, -0.03987414, -2.1698559 ], [ 0.39607056, 0.99865738, -1.89942756 ], [ -1.89986827, 3.35347542, 1.21196835 ], [ -0.06174797, 0.77483822, -1.23661826 ], [ 2.84100183, 3.88069...	[ [ 0.14278960300629548, -0.008333637800390004, -0.008791470807361316 ], [ 0, 0.14100875846458988, 0.019080126443697512 ], [ 0, 0, 0.1705834199749671 ] ]	true	null	null	null	null	null	8.117933	2.855973	null	CO_9301487273320743850773445	9301487273320743850773445468279013900007738158278050804575344507096712177026331366041217065259779113784805598949126355340938949725710511088021990289435366	8937410117422683201933815046632602810320071612727178458810759165594685594146297245795499635990874179364934091953086989190621504318272854682205023516319708	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 0.033477153422, 7.409011785752, 9.403142638435 ], [ 8.282878208337, 3.686467967545, 10.410202707139 ], [ 8.208296085734, 7.924154644502, 8.592484062745 ], [ 4.163309971053, 9.373835334739, 3.1802024158730005 ], [ 4.5272824541759995, 5.5253853...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_19_of_40_of_AIMD_NVT_simulation_at_3000_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5239672707132581647061958	5239672707132581647061958272629005470365248629041600289207691035077407657210728405472241582941932021522761925368745042174515400902547234153820752761295258	2025-04-16T20:32:44	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-623.352404	[ [ -0.00022998, 0.00039782, -0.00056824 ], [ -0.00063527, 0.00052945, 0.00022486 ], [ -0.00076071, 0.00067309, 0.00035309 ], [ -0.00009037, 0.00000853, -0.00080032 ], [ -0.00030771, 0.00030667, 0.00040339 ], [ -0.00040223, 0.0002...	[ [ -0.038792971856601945, 0.00008644627452549082, -0.00002734900099723138 ], [ 0, -0.06830366849027984, 0.000019011287272929357 ], [ 0, 0, -0.03872087403760973 ] ]	true	null	null	null	null	null	0.003142	0.001509	null	CO_1024776816145783114024303	10247768161457831140243030491900169925734175380301021389607277273121876179223312541363409970357411063248945553666815067328254266841462984242628737879696957	7439889997422494825758466666882863270073508045090138413385605621493237327856063762394443586037062709858690902684345372904713016639365084228710035881223125	[ [ 10.524108, 0, 0 ], [ 0, 10.945072, 0 ], [ 0, 0, 10.524108 ] ]	[ [ 0, 1.824182315024, 0 ], [ 0, 1.824182315024, 3.508032491964 ], [ 0, 1.824182315024, 7.016075508036 ], [ 0, 5.472536, 0 ], [ 0, 5.472536, 3.508032491964 ], [ 0, 5.472536, 7.016075508036 ], [ 0, 9.120889684976, ...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_2_strain_0.0400" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1095294521778652879849995	10952945217786528798499953912807332667728699445462748795660947629703159349142000836199732364797052576525556910400650449346259858951696969374315486476845231	2025-04-16T21:52:07	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-623.864216	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ -0.030923046957994912, 0, 0 ], [ 0, -0.030923046957994912, 0 ], [ 0, 0, -0.052659620122201205 ] ]	true	null	null	null	null	null	0	0	null	CO_7212836358234431605967890	7212836358234431605967890927981702611043665252240102533459889797934961820719872219931720823276078211181858099231580178714723024689450796208902893256937222	4085037936023101782842883099614388142497747934682937305479585137563059707894178761446191226936377750334971907443810372251491369726511926361119152269409053	[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.839831 ] ]	[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.613273386723 ], [ 0, 1.7540215080360002, 7.226557613277 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.613273386723 ], [ 0, 5.262054, 7.226557613277 ], [ 0, 8.770...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_3_strain_0.0300" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1044347961007369525433241	10443479610073695254332412480993307664466445634824356259319302922683210738465185430741225892337502101095620436234201448458691471600282721316868860554189322	2025-04-16T17:33:31	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-621.325171	[ [ -0.09496182, 0.2042058, -0.03237528 ], [ -0.3208743, -0.84037898, -0.29713061 ], [ -0.48024898, -0.32869111, -0.55738661 ], [ -0.32941754, -1.01210125, 0.03976037 ], [ 0.77189212, 0.11638267, 0.17953587 ], [ 0.7942408, -0.1502...	[ [ -0.010626349067245109, -0.000024608192060818765, -0.00035605618169309893 ], [ 0, -0.010564698279986288, 0.00010985495463796997 ], [ 0, 0, -0.01067080196280942 ] ]	true	null	null	null	null	null	1.618415	0.69232	null	CO_1246980861940542265873376	12469808619405422658733764442277132101246873733300778461447098452235443960874110295206397687453798203972973385278764722436827485933475648229089290187629174	8485081344173942701241389971993687721557023511770215613657208272334701135865714886162597733131281316142551175075552688924342636820738500315533311913340997	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 3.5711920464820004, 0.0051989802360000005, 10.548747894921 ], [ 3.531753485326, 0.163007051058, 3.523458665337 ], [ 3.536685159687, 0.031405222076, 7.130848577562 ], [ 3.552299843328, 3.6190819981040003, 10.565251687264 ], [ 3.436291277608, 3...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_12_of_40_of_AIMD_NVT_simulation_at_300_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5748748192914911165040161	5748748192914911165040161123281348883233186017789517065059870335813150660634683677706100044283611922320750379639190757012314301069195528412070918285617187	2025-04-16T21:23:51	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-624.303905	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ -0.012773865024806633, 0, 0 ], [ 0, -0.012773865024806633, 0 ], [ 0, 0, -0.020015910064888648 ] ]	true	null	null	null	null	null	0	0	null	CO_1389999071110223870944135	1389999071110223870944135925002922269950198917887979071976450585485116776184751810092902857518424518335122061820158018777479081751619493354199065101351193	428146145314923780692376097942917470918720757470079783547858916905455611818005385288306064127495743729642583773501501813706208553072900852189709903174829	[ [ 10.524108, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.629349 ] ]	[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.5431127902169997 ], [ 0, 1.7540215080360002, 7.086236209782999 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.5431127902169997 ], [ 0, 5.262054, 7.086236209782999 ], [ ...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_3_strain_0.0100" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_5793092681771762360858353	5793092681771762360858353060120325774793747128379936781770004762985837211776524718187798450111148562764166080844245357083559349804948384623997782144886092	2025-04-16T19:03:57	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-619.656537	[ [ -0.00021225, 0.0000261, 0.00014911 ], [ -0.00047128, 0.00015554, -0.00127752 ], [ -0.00009957, 0.00138595, 0.001076 ], [ -0.00024501, 0.00054473, -0.00130128 ], [ 0.00014592, 0.00013453, -0.00013405 ], [ 0.0000571, 0.00025286,...	[ [ -0.12231411460251412, 0.000006918981250934005, 0.000011611048219334996 ], [ 0, -0.06334697374333326, -0.0001398142234082461 ], [ 0, 0, -0.06333044359949258 ] ]	true	null	null	null	null	null	0.002739	0.001272	null	CO_2173013831823191973199990	2173013831823191973199990504322598438023656053666655430469089712637831035220193676103323087813283227256814358317463284340937881239344731214597535617241993	5439910641428774058916744306625813430843658514565132937480353804031505535121927248573972441360961649841280778356705736433183842705160985692451627646783944	[ [ 11.366037, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]	[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_1_strain_0.0800" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1148219442090924667817657	1148219442090924667817657485401445228913452092557346941781176630987889480408045234890841975164120602875519827405724392272143148085410862200721638667630585	2025-04-16T20:03:29	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-618.347901	[ [ -0.00063121, -0.00136471, 0.00049672 ], [ -0.00077653, 0.00199052, -0.00202265 ], [ -0.00106329, 0.00124657, 0.00152647 ], [ -0.00049615, -0.00006924, 0.00089656 ], [ -0.00090027, 0.00003579, 0.00103493 ], [ -0.00085876, 0.000...	[ [ -0.13361581260192612, 0.00005994367833931135, -0.0001196327405553414 ], [ 0, -0.06807541854251978, -0.0001749710277634829 ], [ 0, 0, -0.06800676557469337 ] ]	true	null	null	null	null	null	0.003481	0.001823	null	CO_6769875030361257332155071	6769875030361257332155071251570510773547722806289170316129584454302777120591102326626458088827220068128494136021922748599264997953351069410256715364317015	1436325451866877216648812949185115893264319419641259328487312427270754496435639583246727701877014123883977009478501717701666607681591441712412547360112402	[ [ 11.471278, 0, 0 ], [ 0, 10.524108, 0 ], [ 0, 0, 10.524108 ] ]	[ [ 0, 1.7540215080360002, 0 ], [ 0, 1.7540215080360002, 3.508032491964 ], [ 0, 1.7540215080360002, 7.016075508036 ], [ 0, 5.262054, 0 ], [ 0, 5.262054, 3.508032491964 ], [ 0, 5.262054, 7.016075508036 ], [ 0, 8.770...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_1_strain_0.0900" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1166126125824758391052958	11661261258247583910529585055074937559889195372846996049674507787032091640332110057522682241172954412980727707582076153714952377146858073812396215999439642	2025-04-16T20:58:52	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-614.935541	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ 0.1118009253377816, 0, 0 ], [ 0, 0.16963916713769592, 0 ], [ 0, 0, 0.1118009253377816 ] ]	true	null	null	null	null	null	0	0	null	CO_1874263333185740642729635	1874263333185740642729635442001802963710490814714926730684556091332181750502524380436071417282356826074260069000143483120751830108234776838175131194047218	6201872812044543715968028785450562337366979738499892370994417428328719423033691860947091008173631297826809180307712771066888515327629159562919168300955983	[ [ 10.524108, 0, 0 ], [ 0, 9.682179, 0 ], [ 0, 0, 10.524108 ] ]	[ [ 0, 1.613699727393, 0 ], [ 0, 1.613699727393, 3.508032491964 ], [ 0, 1.613699727393, 7.016075508036 ], [ 0, 4.8410895, 0 ], [ 0, 4.8410895, 3.508032491964 ], [ 0, 4.8410895, 7.016075508036 ], [ 0, 8.068479272607...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_2_strain_-0.0800" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6368142975279189538096584	6368142975279189538096584182819071530229537322174687036953115682286207209371282770199910646096466896984176798015373374898826684847176862317753086900274419	2025-04-16T15:44:14	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-604.944655	[ [ -0.95956134, 0.7906023, -1.16373212 ], [ 0.04713247, -1.37754099, -0.61469376 ], [ 0.48534143, 0.03541539, 0.80870965 ], [ -0.14267929, -0.35014378, -0.42460017 ], [ -1.7462699, -0.81522377, -3.08731357 ], [ -0.9400857, -0.555...	[ [ 0.027360089150540678, 0.0014171110915763526, -0.0008412258564396098 ], [ 0, 0.02655856746227713, 0.0010028831335696894 ], [ 0, 0, 0.022179148870775982 ] ]	true	null	null	null	null	null	3.639444	1.431457	null	CO_2213433326136779469726072	2213433326136779469726072643431301801555691811529450767472334730127097287960485413807270397328432380951208943579141457499329723752913684117503395226293609	12783848784044806885231920147694301625396580193377751895470839640060601042576481996158817239758479709234911086551256157921371700472277241661429905612451285	[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]	[ [ 0.16932238970099997, 10.468857427749999, 3.556149051645 ], [ 0.015670398301, 0.08083568122899999, 7.099763889470999 ], [ 10.410806442505999, 3.5820278356759996, 10.461132731744 ], [ 10.520909670864, 3.51073752131, 3.588026577806 ], [ 0.1341192450...	[ true, true, true ]	Ni107	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	107	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_6_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6515063278794461674875283	6515063278794461674875283438097029797982434783891950083812865655172338690203468036058192887596561095012601495746768684224200772431277137221942245638211680	2025-04-16T21:57:13	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-604.864286	[ [ 0.3856856, -0.22894115, 0.50884658 ], [ -0.90724854, -0.11779219, -0.65108269 ], [ 1.64638192, 0.01270759, 0.58646701 ], [ 0.98022523, -0.12355755, 0.39640312 ], [ 1.56817325, -0.90302355, 0.1090859 ], [ 0.62580737, -0.0830343...	[ [ 0.02684441323861315, 0.0017324702869612615, 0.0008073437242856066 ], [ 0, 0.02596951052701318, 0.00046238296725993524 ], [ 0, 0, 0.02967743595974959 ] ]	true	null	null	null	null	null	4.258627	1.416605	null	CO_6317136254054273830289276	6317136254054273830289276081860713131106066091206835034709263269460926381874002212496696326760540746337770095670782717710841627709834416511936111266261694	5447782973572010744866561792635939372078886889295293247140905106690598024395919289397272746632930140987348337344642580967240181777931227659248244091258130	[ [ 10.524109, 0, 0 ], [ 0, 10.524109, 0 ], [ 0, 0, 10.524109 ] ]	[ [ 10.473351222293, 10.485853863784998, 3.507917060098 ], [ 0.086150356274, 0.005504109007, 6.954657474578999 ], [ 10.356807239226999, 3.4804701838259997, 10.388284849246 ], [ 10.430875918368999, 3.612652992866, 3.4432253620749997 ], [ 10.3836858136...	[ true, true, true ]	Ni107	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	107	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_14_of_20_of_Vacancy_AIMD_NVT_simulation_at_300_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_6595305861807088521412570	6595305861807088521412570145737399747745634758680013965481407695022114746644352319299837165190168265765607181007476947301655973566293804605220415337803572	2025-04-16T16:07:38	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-620.821364	[ [ 0.09130755, -0.43175689, 0.00989845 ], [ -0.11241765, -0.67741217, -0.40042013 ], [ -0.4207945, 0.08085276, -0.71844101 ], [ 0.2940046, -0.08206326, 0.17937353 ], [ 0.29196179, 0.01075938, 0.20822656 ], [ 0.10116185, 0.5145814...	[ [ -0.010142829597579409, -0.0009278552880503997, -0.0003622230923019096 ], [ 0, -0.00923544865023161, 0.0007739672167858912 ], [ 0, 0, -0.010520203934559873 ] ]	true	null	null	null	null	null	1.733963	0.721121	null	CO_4552873270054713612744175	4552873270054713612744175732093709166892566791537569008692347621315665181009727899779699004298724147260847906553724954317411527754839897123543916498340836	10517475899013751094090213889133237601984099300881921445813953000722241140896997861111670440848759765275695450623010553113335445121783211683656934275573915	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 3.5040052970950004, 0.011697705531, 0.019855823167 ], [ 3.4844313256349997, 0.003962637375, 3.5248660753579997 ], [ 3.6136414425480003, 10.489967628331, 7.082693803460001 ], [ 3.4861875756749994, 3.509692072488, 10.548633080327 ], [ 3.49750824804...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_27_of_40_of_AIMD_NVT_simulation_at_300_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_7069047611218121645931594	7069047611218121645931594751197023705415317714280079747861072325556232000097763081633044394478516255224885370691414585123774327816073198594519342670569157	2025-04-16T16:07:11	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-66.401718	[ [ -0.00068966, -0.00710514, 0.01411742 ], [ 0.00035368, -0.00542322, -0.00723987 ], [ 0.00061527, -0.00593359, -0.01259465 ], [ 0.00184955, -0.00105289, -0.03786031 ], [ 0.00083109, 0.0284126, -0.01701234 ], [ -0.0012335, 0.0280...	[ [ -0.013558944792960995, -0.00017068256798270716, -0.000275669682272273 ], [ 0, -0.011202636667509163, 0.000008336065965892792 ], [ 0, 0, -0.007929462566777708 ] ]	true	null	null	null	null	null	0.03792	0.024607	null	CO_4700225370649221213631796	4700225370649221213631796518040784381541018044424813532097272273519885296517516676650920320402125238010016040697680068558443369057354558174796870162470091	12679480269618137727655840889208247420536829314311962180611084763815483416460459498329964452574644087517505644286093463766825507995205825373793192330364347	[ [ 2.477035, 0, 0.121008 ], [ 1.235567, 4.112177, 0.120902 ], [ 0, 0, 25.413008 ] ]	[ [ 2.03620409482, 3.872334276475, 9.144835778913999 ], [ 3.373934284246, 3.502929192211, 7.174477269218 ], [ 2.0923418613719997, 1.622155134252, 7.995667357112001 ], [ 1.8822079904959998, 2.313728725581, 12.297167327134002 ], [ 0.74789466217, 1....	[ true, true, true ]	Ni12	Ni	A	[ "Ni" ]	[ 1 ]	[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]	12	1	3	[ 1, 1, 1 ]	[ "test_Ni_surface_mp_Ni_mp-23__3_1_1_" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_7395285615640334052297844	7395285615640334052297844286041016399198073530532704968513278814763628135994781638127068245490853762949313036813899106480604433149844912023491352437268388	2025-04-16T21:09:01	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-611.367265	[ [ 1.24143902, 0.03713428, -1.44996048 ], [ -0.38930869, 0.65702701, -0.64561474 ], [ -1.10233885, -0.92696704, -0.88472761 ], [ -0.60225618, -0.44790101, 0.36434857 ], [ -1.24781318, -3.00874123, 0.42974027 ], [ -0.6081562, -1.6...	[ [ 0.011022884781068451, -0.0010462773693221026, -0.0012043038856955465 ], [ 0, 0.017329100449697436, 0.00013701031281457081 ], [ 0, 0, 0.016868168071573448 ] ]	true	null	null	null	null	null	3.312161	1.500432	null	CO_1100435863918177452312419	11004358639181774523124198529902930007686237882318405120365828812973817018167859007794166043757119933731697593712373195806775867721441588565042067899675652	11671064331722171107303444037884239597716282476888479720157336608413542752956452819279249934532851636874255901703584187832038340305844887304752661095725344	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 3.415141315055, 0.009288422007, 0.10732978546699999 ], [ 3.6299057990729997, 10.447900269958, 3.64103967966 ], [ 3.746648028477, 0.021324272594, 7.147372817544 ], [ 3.398235437901, 3.602280415634, 0.01174544358 ], [ 3.6735912641799997, 3.6813...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_33_of_40_of_AIMD_NVT_simulation_at_1000_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_7596534448385483425255428	7596534448385483425255428295873983283437320238602309056625037130277827872478341553605968745011957276639925767699906259158399541527331294926485826313285849	2025-04-16T16:26:20	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-620.276744	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ],...	[ [ 0.06014326513632773, 0, 0 ], [ 0, 0.10007738794112356, 0 ], [ 0, 0, 0.06014326513632773 ] ]	true	null	null	null	null	null	0	0	null	CO_1260623626827204032894198	1260623626827204032894198179951484375274092508959947602469546786196347798764338330404996263332272308516921351126790326551884698530820356648756943951700977	3803592200327149116248090050011716368210148646532984767200572737003849986110879047723636828428315616778117921804841800971442760508070551846803394538345413	[ [ 10.524108, 0, 0 ], [ 0, 9.997903, 0 ], [ 0, 0, 10.524108 ] ]	[ [ 0, 1.6663204993010003, 0 ], [ 0, 1.6663204993010003, 3.508032491964 ], [ 0, 1.6663204993010003, 7.016075508036 ], [ 0, 4.9989515, 0 ], [ 0, 4.9989515, 3.508032491964 ], [ 0, 4.9989515, 7.016075508036 ], [ 0, 8....	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Ni_3x3x3_cell_mode_2_strain_-0.0500" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1335587138755240574612099	13355871387552405746120992036418191921979209315455401780665185626075760716110868292272914810925312194765614657599192550940866468029184860912397178437380055	2025-04-16T17:52:43	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-611.627126	[ [ -0.09634341, 0.32251471, 1.85970971 ], [ 2.0543582, -0.2828485, 1.58526175 ], [ -0.19365058, 0.92602805, -0.4101294 ], [ 1.08513406, -0.38412622, -0.67867171 ], [ 0.4548538, 1.30175418, 0.04624604 ], [ 0.25138719, -2.11687493,...	[ [ 0.010365513230187811, 0.00043675239727976935, -0.0015211409830603367 ], [ 0, 0.01470260788616296, -0.0016812389689315334 ], [ 0, 0, 0.01409719138126123 ] ]	true	null	null	null	null	null	3.058292	1.408265	null	CO_6271471256411859550498122	6271471256411859550498122863081319572154531973768833829878052175888199833216672485262834412753296958132326155004945968999070199244244818648382714398414069	3118139831328418563851067919728475906371318104863130034819544701570846872981753098480674545416294591399031184762092150398783232731898701227439873636519314	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 3.477265513401, 0.002335314293, 10.356860044352999 ], [ 3.452033521203, 10.562182731853001, 3.324532944271 ], [ 3.484539469183, 10.424980375381, 7.094259014897 ], [ 3.355726877779, 3.597102569464, 0.230186644415 ], [ 3.5323036373509997, 3.283...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_19_of_40_of_AIMD_NVT_simulation_at_1000_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_1441159611190347496349184	1441159611190347496349184979273296906207219178001904104153871011492854344506151237287139702714612387419259808318575561978614407974497948702584828682509538	2025-04-17T18:48:22	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-563.102449	[ [ 1.47245418, -0.31356132, 0.07138214 ], [ 1.6283222, -0.20760465, 1.68369066 ], [ -1.37585839, -1.18169799, -0.2094472 ], [ -0.10965734, -0.35012612, -0.63931093 ], [ 0.15774844, -1.1920731, -0.95890642 ], [ -2.17682902, 5.2872...	[ [ 0.14580490031951415, 0.005980766898979831, -0.0279334304089728 ], [ 0, 0.12505891278700154, -0.0035539601852115606 ], [ 0, 0, 0.15151241405506846 ] ]	true	null	null	null	null	null	5.791036	2.69378	null	CO_3730747798749508665178608	3730747798749508665178608350241520585021118026397057800480719556106568741739702142088686650101717008375671314477261965052774344553589516472287685436277114	13142781684312636657795823337517936270389322106080004028334676602481619918321073789764091269747283226188970091180223928999456178049684081100005521342123615	[ [ 10.568971, 0, -0.001282 ], [ 0.000324, 10.567033, 0.00026 ], [ 0, 0, 10.568299 ] ]	[ [ 10.120096955121, 7.606953447907999, 0.383349815014 ], [ 5.701279161947, 2.2733597785210002, 1.3848261133459998 ], [ 9.612728642822999, 7.793165703434, 8.734316717441999 ], [ 4.214850141387, 0.603018305178, 0.6968633623480001 ], [ 4.339737617918, ...	[ true, true, true ]	Ni108	Ni	A	[ "Ni" ]	[ 1 ]	[ 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, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, ...	108	1	3	[ 1, 1, 1 ]	[ "test_Snapshot_6_of_40_of_AIMD_NVT_simulation_at_3000_K" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}
PO_8068146450972778968387863	8068146450972778968387863492880659558554584254037231334515291531328472426703681681979794549314031902398223278001849775854947565717560425036839445066752201	2025-04-16T20:04:47	DS_zjkz9664bapl_0	1	VASP	DFT-PBE	-100.275583	[ [ 0.00426389, 0.00711681, -0.12176611 ], [ 0.00654928, 0.00330869, -0.15348315 ], [ 0.00013077, -0.01254789, 0.01984624 ], [ 0.0013497, 0.00440342, -0.05608238 ], [ -0.00137396, -0.00445781, 0.01405104 ], [ -0.00006778, -0.01493...	[ [ -0.012284888765991412, -0.000023626003218733277, -0.00020190487478120614 ], [ 0, -0.011173054735414599, 0.000028241418213559296 ], [ 0, 0, -0.007446276605910639 ] ]	true	null	null	null	null	null	0.153658	0.074025	null	CO_6983029277839034606310207	6983029277839034606310207429235772736640696326996971737967207162771377315269339893078034454684347257228951532405115163647609490029937443607103125369505285	11869394947410517230399149955443881517206331560859429394109853670244102797807529348346882779359458930945785703023277036536629118829059185057809231229465955	[ [ 2.477821, 0, 0.105945 ], [ 1.227572, 5.397823, 0.31816 ], [ 0, 0, 29.028496 ] ]	[ [ 0.9020109510950002, 3.2345158849980002, 7.932379058899 ], [ 2.106375249075, 5.175740368311, 8.793229168659 ], [ 1.974653813395, 2.181562552388, 11.873973845543 ], [ 2.0809362583380002, 1.692606153756, 9.38824957553 ], [ 3.2794625161, 3.674076...	[ true, true, true ]	Ni18	Ni	A	[ "Ni" ]	[ 1 ]	[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]	18	1	3	[ 1, 1, 1 ]	[ "test_Ni_surface_mp_Ni_mp-23__3_3_1_" ]	null	data/MD/5428/MD_3029330070173112270945428.json	null	null	null	{"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"}

End of preview. Expand in Data Studio

Cite this dataset
Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. mlearn Ni test. ColabFit, 2023. https://doi.org/10.60732/ef83b761

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_zjkz9664bapl_0

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

https://materials.colabfit.org

Dataset Name

mlearn Ni test

Description

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Ni configurations

Dataset authors

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong

Publication

https://doi.org/10.1021/acs.jpca.9b08723

Original data link

https://github.com/materialsvirtuallab/mlearn

License

BSD-3-Clause

Number of unique molecular configurations

Number of atoms

3158

Elements included

Properties included

energy, atomic forces, cauchy stress

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).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

Downloads last month: 15

Size of downloaded dataset files:

178 kB

Size of the auto-converted Parquet files: