Datasets:

colabfit
/

JARVIS_SNUMAT

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	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_1000859400539738342793454	10008594005397383427934549261913233858940094196273128044044137504736265833350397214435822627814187202881869769450689445268868780561341219149585946647714357	2025-04-16T16:33:14	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.216142	indirect	null	null	null	null	null	null	CO_1412317441752378895919528	1412317441752378895919528694638089834448926607638099347748911210808573996849455405810092199764354572627744531326853510879383896745379770260449918617866343	1957544690163789949477496471224097155157593258586848294493689904450239060192954540471373652058176718127553035605623927414311594245911899240263762577826813	[ [ 2.33364224618342, 1.3473289790293268, 4.870739969531565 ], [ -2.33364224618342, 1.3473289790293268, 4.870739969531565 ], [ 0, -2.6946579580486874, 4.87073996953157 ] ]	[ [ 0, 4.983125023727553e-12, 7.30610995429735 ], [ 0, 0, 0 ], [ 1.1102230246251565e-16, 7.474576513288866e-12, 10.959164931446026 ], [ 0, 2.4915625118637763e-12, 3.653054977148675 ], [ 1.639856089309332, -0.1456561057282256, 6.08842496191445...	[ true, true, true ]	B2Fe2O6	BFeO3	A3BC	[ "B", "Fe", "O" ]	[ 0.2, 0.2, 0.6 ]	[ 26, 26, 5, 5, 8, 8, 8, 8, 8, 8 ]	10	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-18067__1665__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/7142/MD_1246642962604835885677142.json	null	{"ICSD_number": "34474", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-18067", "Space_group_rlx": 167, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 2.3336422461834201 1.3473289790293268 4.8707399695315647\n -2.3336422461834201 1.3473289790293268 4.8707399695315647\n 0.0000000000000000 -2.6946579580486874 4.8707399695315701\n Fe B O \n 2 2 6\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 -0.0000000000000000 0.0000000000000000 T T T\n 0.7500000000000000 0.7500000000000000 0.7500000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.2500000000000000 T T T\n 0.7500000000000000 0.0472975647868683 0.4527024352131316 T T T\n 0.4527024352131316 0.7500000000000000 0.0472975647868683 T T T\n 0.0472975647868683 0.4527024352131316 0.7500000000000000 T T T\n 0.5472975647868683 0.2500000000000000 0.9527024352131317 T T T\n 0.9527024352131317 0.5472975647868683 0.2500000000000000 T T T\n 0.2500000000000000 0.9527024352131317 0.5472975647868683 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12466429626048358856771420272404615013728366702049786412039366911134782207787939378648623534848229320887551573505036707077732283302046486681872453943489036", "id": "MD_1246642962604835885677142"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1000994938735376381499706	10009949387353763814997064833760339776218087597627003647582385703788539950604689490917099674398249702602682206290766216870652466254197146689239050582118204	2025-04-16T16:29:45	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0.81904	indirect	null	null	null	null	null	null	CO_1077700899680707073024790	10777008996807070730247905449225702946573912892107079676810750676906223199622105816623918885655239349650432465731329012369041785728098259712262806428623402	11192318201466732728381468491099899687002783443087630171073923228138834352980397578619071881094701130285395310756001328560124400357883889610610941655581442	[ [ 4.461560230608713, 0, 0 ], [ -2.2307801153043565, 3.863824500218531, 0 ], [ 0, 0, 5.241139845908279 ] ]	[ [ 0, 0, 0 ], [ 2.230780115306576, 1.2879415000715624, 3.775203339021416 ], [ -2.219254033620667e-12, 2.575883000146969, 1.4659365068868637 ], [ 0, 0, 3.256259377286143 ], [ 0, 0, 1.9848804686221366 ] ]	[ true, true, true ]	C2Na2Pd	C2Na2Pd	A2B2C	[ "C", "Na", "Pd" ]	[ 0.4, 0.4, 0.2 ]	[ 46, 11, 11, 6, 6 ]	5	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-17659__3614__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/5874/MD_1965597457814191201055874.json	null	{"ICSD_number": "411388", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17659", "Space_group_rlx": 164, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.4615602306087130 0.0000000000000000 0.0000000000000000\n -2.2307801153043565 3.8638245002185312 0.0000000000000000\n -0.0000000000000000 -0.0000000000000000 5.2411398459082790\n Pd Na C \n 1 2 2\nSelective dynamics\nDirect\n -0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.7203019667503607 T T T\n 0.3333333333330017 0.6666666666669983 0.2796980332496394 T T T\n -0.0000000000000000 -0.0000000000000000 0.6212883977572706 T T T\n 0.0000000000000000 0.0000000000000000 0.3787116022427295 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "1965597457814191201055874173786937534738896061132106463212085500574978371947871098146271308942765340377036494271330336514939380200311157632321617615721382", "id": "MD_1965597457814191201055874"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1000945862370472078438473	10009458623704720784384731220709785173609013774610572620716418118065621449429819509424268770357924177150941590082481014410428605834133775345932650323921751	2025-04-16T21:38:17	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	1.586688	direct	null	null	null	null	null	null	CO_7413906560877644313143121	7413906560877644313143121933477080035405667672317844335310846088265647234857167207202412068334739054985086761920904543945160990132347773724883751994910716	11225600042753322182193953821981270235894594452384563766022947216420699060276414846255930407566504737835798242071939856438125717963470526180206270701667394	[ [ 7.459156710134728, 0, 0 ], [ 0, 7.459156710134728, 0 ], [ 0, 0, 11.315459011860193 ] ]	[ [ 0, 3.729578355067364, 2.8294152145804166 ], [ 3.729578355067364, 0, 8.486043797279777 ], [ 3.729578355067364, 3.729578355067364, 0 ], [ 0, 0, 0 ], [ 3.729578355067364, 3.729578355067364, 5.657729505930097 ], [ 0, 0, 5.6577...	[ true, true, true ]	Br12K4Sn2	Br6K2Sn	A6B2C	[ "Br", "K", "Sn" ]	[ 0.6666666666666666, 0.2222222222222222, 0.1111111111111111 ]	[ 50, 50, 19, 19, 19, 19, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]	18	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-17422__3307__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/9146/MD_6438263423993107761639146.json	null	{"ICSD_number": "30212", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-17422", "Space_group_rlx": 90, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 7.4591567101347280 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 7.4591567101347280 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 11.3154590118601934\n Sn K Br\n 2 4 12\nSelective dynamics\nDirect\n 0.0000000000000000 0.5000000000000000 0.2500486468657428 T T T\n 0.5000000000000000 0.0000000000000000 0.7499513531342572 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.4853633184025838 T T T\n 0.5000000000000000 0.0000000000000000 0.5146366815974162 T T T\n 0.0000000000000000 0.5000000000000000 0.0146236640270558 T T T\n 0.5000000000000000 0.0000000000000000 0.9853763359729442 T T T\n 0.2983974020828484 0.6911201159051075 0.2500090766010317 T T T\n 0.6911201159051075 0.2983974020828484 0.7499909233989683 T T T\n 0.7016025979171516 0.3088798840948925 0.2500090766010317 T T T\n 0.3088798840948925 0.7016025979171516 0.7499909233989683 T T T\n 0.7983974020828484 0.8088798840948925 0.7499909233989683 T T T\n 0.2016025979171516 0.1911201159051075 0.7499909233989683 T T T\n 0.8088798840948925 0.7983974020828484 0.2500090766010317 T T T\n 0.1911201159051075 0.2016025979171516 0.2500090766010317 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "6438263423993107761639146268286042552807637078574450704619261476264502664746567727101338574352476329901588496546378335614656169100113110306825369175832580", "id": "MD_6438263423993107761639146"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1000976052329250865820617	10009760523292508658206171182731380142712917801573757433419451130945783189230102154051804971270321173506779339370515740626763889090325136499442513029549683	2025-04-16T17:25:18	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.572472	direct	null	null	null	null	null	null	CO_1240434180729422841781241	12404341807294228417812411032336825921325296053190438263701932004931260708124697455447866708303030839168269305436309247011454344357317184364998573580414781	2779632232891801307274435724517886503905719236651602558765556879153560313434447589452985978317616377851647256870183494660502143702096937966473885825670649	[ [ 6.298628301270087, 1.4918529804146072, 2.039852243709267 ], [ -0.0138666541437993, 6.472878150476823, 2.039852243697034 ], [ -0.0138666541440427, -0.0175733270607023, 6.786666328738203 ] ]	[ [ 0, 0, 0 ], [ 3.135447496491122, 3.9735789019153636, 5.433185408072252 ], [ 1.6704880871227412, 2.1170235592588895, 2.8946654375399397 ], [ 4.600406905859504, 5.8301342445718385, 7.971705378604564 ], [ 1.2578540905090816, 1.5940890355620403, ...	[ true, true, true ]	IrN6Na3O12	IrN6Na3O12	A12B6C3D	[ "Ir", "N", "Na", "O" ]	[ 0.045454545454545456, 0.2727272727272727, 0.13636363636363635, 0.5454545454545454 ]	[ 77, 11, 11, 11, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	22	4	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-4127__8188__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/0850/MD_9374482326166339186210850.json	null	{"ICSD_number": "39572", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-4127", "Space_group_rlx": 166, "Structure_rlx": "cif to poscar 'Ir', 'Na', 'N', 'O'] \n 1.00000000000000 \n 6.2986283012700870 1.4918529804146072 2.0398522437092672\n -0.0138666541437993 6.4728781504768227 2.0398522436970339\n -0.0138666541440427 -0.0175733270607023 6.7866663287382032\n Ir Na N O \n 1 3 6 12\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.2663875075235964 0.2663875075235538 0.2663875075236177 T T T\n 0.7336124924764036 0.7336124924764462 0.7336124924763823 T T T\n 0.2019660785836948 0.2019660785835100 0.8260517696073890 T T T\n 0.1739482303935702 0.7980339214169874 0.7980339214171792 T T T\n 0.7980339214184795 0.1739482303943660 0.7980339214188632 T T T\n 0.7980339214163052 0.7980339214164900 0.1739482303926110 T T T\n 0.8260517696064298 0.2019660785830126 0.2019660785828208 T T T\n 0.2019660785815205 0.8260517696056340 0.2019660785811368 T T T\n 0.2421493640676005 0.2421493640677639 0.6272736810781012 T T T\n 0.3727263189214796 0.7578506359320585 0.7578506359321082 T T T\n 0.7578506359315682 0.3727263189211172 0.7578506359314616 T T T\n 0.7578506359323995 0.7578506359322361 0.3727263189218988 T T T\n 0.6272736810785204 0.2421493640679415 0.2421493640678918 T T T\n 0.2421493640684318 0.6272736810788828 0.2421493640685384 T T T\n 0.2841328382854442 0.2841328382853590 0.9131730955661865 T T T\n 0.0868269044335790 0.7158671617144634 0.7158671617141792 T T T\n 0.7158671617138310 0.0868269044334440 0.7158671617136392 T T T\n 0.7158671617145558 0.7158671617146410 0.0868269044338135 T T T\n 0.9131730955664210 0.2841328382855366 0.2841328382858208 T T T\n 0.2841328382861690 0.9131730955665560 0.2841328382863608 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9374482326166339186210850002606498812800058141862878124964444506444600537980324576179849545756704392978380062762777655446809237349227656739878375869804918", "id": "MD_9374482326166339186210850"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1000952679491450902747465	10009526794914509027474653353082701930514888871435869883168357229300009685998811570932331336484267354580338369418502958438912210640336219646887529275442637	2025-04-16T19:07:32	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0.143524	direct	null	null	null	null	null	null	CO_9334678910038194255979338	9334678910038194255979338014944255583578766256816868583710790790420509097291501118348610757051504662725487798908032408748388640576833757751499551413216542	7038611210529075056491567559697377803644925470430922514856488705369108225418532667504182000025499944216176110230514768249808967413677222247210196343184435	[ [ -5.1140182967037315, 5.1140182967037315, 10.176867078922932 ], [ 5.1140182967037315, -5.1140182967037315, 10.176867078922932 ], [ 5.1140182967037315, 5.1140182967037315, -10.176867078922932 ] ]	[ [ 1.3448339353665129, 4.006507046938989, 1.2583650243631557 ], [ 1.4494978985870866, 3.901843083718415, 3.830068515098383 ], [ 3.664520398116572, -1.2121752129853167, 3.830068515098382 ], [ -3.7691843613371825, 4.006507046938952, 8.918502054559848 ], [...	[ true, true, true ]	Be48P32	Be3P2	A3B2	[ "Be", "P" ]	[ 0.6, 0.4 ]	[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, ...	80	2	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-834__2582__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/7318/MD_1307072498849905636437318.json	null	{"ICSD_number": "42038", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-834", "Space_group_rlx": 142, "Structure_rlx": "cif to poscar 'Be', 'P'] \n 1.00000000000000 \n -5.1140182967037315 5.1140182967037315 10.1768670789229319\n 5.1140182967037315 -5.1140182967037315 10.1768670789229319\n 5.1140182967037315 5.1140182967037315 -10.1768670789229319\n Be P \n 48 32\nSelective dynamics\nDirect\n 0.4535428731066915 0.1933098276668588 0.5232031517911011 T T T\n 0.5696602786844167 0.3298933241242423 0.5232031517911011 T T T\n 0.0696602786844167 0.5464571268933085 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T\n 0.2500000000000000 0.2359885957453258 0.9859885957453258 T T T\n 0.2359885957453258 0.7500000000000000 0.9859885957453258 T T T\n 0.7359885957453258 0.7500000000000000 0.4859885957453258 T T T\n 0.2500000000000000 0.7359885957453258 0.4859885957453258 T T T\n 0.7500000000000000 0.2640114042546742 0.5140114042546742 T T T\n 0.7640114042546742 0.2500000000000000 0.0140114042546742 T T T\n 0.2640114042546742 0.2500000000000000 0.5140114042546742 T T T\n 0.7500000000000000 0.7640114042546742 0.0140114042546742 T T T\n 0.6322054486249513 0.3822054486249513 0.7644108972499168 T T T\n 0.1322054486249513 0.3677945513750487 0.2500000000000000 T T T\n 0.8822054486249513 0.1322054486249513 0.2644108972499168 T T T\n 0.3822054486249513 0.1177945513750487 0.7500000000000000 T T T\n 0.3677945513750487 0.6177945513750487 0.2355891027500832 T T T\n 0.8677945513750487 0.6322054486249513 0.7500000000000000 T T T\n 0.1177945513750487 0.8677945513750487 0.7355891027500832 T T T\n 0.6177945513750487 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PO_1000985797942422720874146	10009857979424227208741468083105849762597571740586278969806038503235341434268896198087145534609073383864076296137697173366250741369413578146140164251518842	2025-04-16T16:06:20	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.999525	direct	null	null	null	null	null	null	CO_6015350134666177173700964	6015350134666177173700964855088247370917924121371145362386752758740293169898674969006842304567349042123318026042671012501971359042410359177604709202514060	7708030231561143442458950908790206720033258578713626672056293018191727862735875591393513619089248523046935102991952925368696215843582883306824514508771857	[ [ 5.071839261943305, 0, 0 ], [ 0, 6.5566771439011475, 0 ], [ 0, 0, 10.966911348636394 ] ]	[ [ 2.4409242441190284, 1.654373077713197, 7.843542306946661 ], [ 2.630915017824277, 4.93271164966377, 3.1233690416897324 ], [ 4.9768438750906805, 4.93271164966377, 8.60682471600793 ], [ 0.09499538685262425, 1.654373077713197, 2.3600866326284646 ], [ ...	[ true, true, true ]	Cd4Na4O16P4	CdNaO4P	A4BCD	[ "Cd", "Na", "O", "P" ]	[ 0.14285714285714285, 0.14285714285714285, 0.5714285714285714, 0.14285714285714285 ]	[ 48, 48, 48, 48, 11, 11, 11, 11, 15, 15, 15, 15, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	28	4	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-11802__4237__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/7481/MD_9384301755089284516697481.json	null	{"ICSD_number": "10153", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-11802", "Space_group_rlx": 33, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.0718392619433050 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.5566771439011475 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 10.9669113486363941\n Cd Na P O \n 4 4 4 16\nSelective dynamics\nDirect\n 0.4812700320443069 0.2523188257411839 0.7152006665871256 T T T\n 0.5187299679556931 0.7523188257411838 0.2847993334128744 T T T\n 0.9812700320443069 0.7523188257411838 0.7847993334128744 T T T\n 0.0187299679556931 0.2523188257411839 0.2152006665871256 T T T\n 0.5002163693626653 0.5026206527756353 0.9999273148200700 T T T\n 0.4997836306373347 0.0026206527756354 0.0000726851799299 T T T\n 0.0002163693626653 0.0026206527756354 0.5000726851799300 T T T\n 0.9997836306373347 0.5026206527756353 0.4999273148200701 T T T\n 0.9282772877061459 0.2522999463565828 0.8991607032843566 T T T\n 0.0717227122938540 0.7522999463565828 0.1008392967156433 T T T\n 0.4282772877061388 0.7522999463565828 0.6008392967156434 T T T\n 0.5717227122938541 0.2522999463565828 0.3991607032843567 T T T\n 0.2326787903519679 0.2524900732741299 0.8971929227555587 T T T\n 0.7673212096480322 0.7524900732741299 0.1028070772444413 T T T\n 0.7326787903519678 0.7524900732741299 0.6028070772444413 T T T\n 0.2673212096480321 0.2524900732741299 0.3971929227555587 T T T\n 0.8040215316651218 0.4409853293745694 0.8316629913226353 T T T\n 0.1959784683348783 0.9409853293745695 0.1683370086773647 T T T\n 0.3040215316651217 0.9409853293745695 0.6683370086773647 T T T\n 0.6959784683348782 0.4409853293745694 0.3316629913226353 T T T\n 0.8041660729376042 0.0635737681722153 0.8316631709272900 T T T\n 0.1958339270623959 0.5635737681722153 0.1683368290727101 T T T\n 0.3041660729376041 0.5635737681722153 0.6683368290727100 T T T\n 0.6958339270623958 0.0635737681722153 0.3316631709272899 T T T\n 0.6825472421146922 0.2522114043056841 0.5314095016799336 T T T\n 0.3174527578853078 0.7522114043056840 0.4685904983200664 T T T\n 0.1825472421146922 0.7522114043056840 0.9685904983200664 T T T\n 0.8174527578853078 0.2522114043056841 0.0314095016799337 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9384301755089284516697481479309133658315146367994006627012611714642488767105853265231922379901947980226841690468948280697280177692042821216378713341802402", "id": "MD_9384301755089284516697481"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001107395254316060913970	10011073952543160609139700426025632677054293427316716598232979836564871036026134242778843924493129582028485098756794815869921900162679583116729169244756599	2025-04-16T17:20:02	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0	unknown	null	null	null	null	null	null	CO_1233068267155793236178163	12330682671557932361781636358517035314737486122454984429434985539887890132083375494523766756062379454443861715520581916814821812931924154130257314268438403	10129439218552218571108985851689006628742211775953648172935202900150192375560535534923783113685693135494338699045258787824132360099418825810750984295505014	[ [ 8.960612115717455, 1.79145958e-8, 0 ], [ -4.480306073373222, 7.760117716716211, 0 ], [ 0, 0, 4.50436329683961 ] ]	[ [ -1.0347453691750919e-8, 5.173411817118246, 1.1260908242099026 ], [ 4.480306052691686, 2.5867059175125604, 3.3782724726297078 ], [ 5.015962945782513, 6.3303097996817455, 1.1260908242099026 ], [ 7.454533669800364, 0.2510114992988537, 1.1260908242099026 ]...	[ true, true, true ]	Li2Mo6Se6	LiMo3Se3	A3B3C	[ "Li", "Mo", "Se" ]	[ 0.14285714285714285, 0.42857142857142855, 0.42857142857142855 ]	[ 3, 3, 42, 42, 42, 42, 42, 42, 34, 34, 34, 34, 34, 34 ]	14	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-9501__8627__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/0663/MD_7116545449579456991200663.json	null	{"ICSD_number": "604519", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9501", "Space_group_rlx": 176, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 8.9606121157174545 0.0000000179145958 0.0000000000000000\n -4.4803060733732218 7.7601177167162110 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 4.5043632968396103\n Li Mo Se\n 2 6 6\nSelective dynamics\nDirect\n 0.3333333333330017 0.6666666666669983 0.2500000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.7500000000000000 T T T\n 0.9676536499485238 0.8157491952358384 0.2500000000000000 T T T\n 0.8480955452873076 0.0323463500514762 0.2500000000000000 T T T\n 0.1842508047641545 0.1519044547126995 0.2500000000000000 T T T\n 0.0323463500514762 0.1842508047641545 0.7500000000000000 T T T\n 0.1519044547126924 0.9676536499485238 0.7500000000000000 T T T\n 0.8157491952358455 0.8480955452873005 0.7500000000000000 T T T\n 0.3026316618374736 0.9362733464536319 0.2500000000000000 T T T\n 0.6336416846161441 0.6973683381625264 0.2500000000000000 T T T\n 0.0637266535463681 0.3663583153838630 0.2500000000000000 T T T\n 0.6973683381625264 0.0637266535463681 0.7500000000000000 T T T\n 0.3663583153838559 0.3026316618374736 0.7500000000000000 T T T\n 0.9362733464536319 0.6336416846161370 0.7500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "7116545449579456991200663168401399671142782445544922253401900130919118187950534502881238496807092356658264812685136456625523275955077401539353334562166603", "id": "MD_7116545449579456991200663"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1001186568819124423740893	10011865688191244237408939621689747780348620003844912843987955606974652031114242593417204142697126879651344283626534203251092068012676189477390422229301352	2025-04-16T18:11:35	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	1.282528	direct	null	null	null	null	null	null	CO_1647100867111309038543812	1647100867111309038543812194841658302243842085395922099629911185293504379143265421203578851467854526854462887709211024267721723712567029115367850509084236	10610205535736839266599176100867573613289667772538781538116522861461533693124435770146597695408315770940375658286859126377579374658892843811034467450968527	[ [ 5.031765496053816, -2.9051424809153232, 0.0000050378804805 ], [ -0.000044442424209, 5.810207985293895, -0.0000050378804792 ], [ 0.0000015440519553, -0.0000026743764353, 5.210486342947833 ] ]	[ [ 3.354496176526406, -0.00002680193895370813, 3.586178664523919 ], [ 1.6772412888328823, 2.905063880367882, 3.7462363402835943 ], [ 4.295136361619516, -1.629263393925238, 1.2825879978183345 ], [ 1.473275886234478, -0.00004907439307376723, 1.282596538962474...	[ true, true, true ]	LiMo3O8Y	LiMo3O8Y	A8B3CD	[ "Li", "Mo", "O", "Y" ]	[ 0.07692307692307693, 0.23076923076923078, 0.6153846153846154, 0.07692307692307693 ]	[ 3, 39, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8 ]	13	4	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-20197__8626__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/9997/MD_3763985576025107281509997.json	null	{"ICSD_number": "28526", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-20197", "Space_group_rlx": 8, "Structure_rlx": "cif to poscar 'Li', 'Y', 'Mo', 'O'] \n 1.00000000000000 \n 5.0317654960538158 -2.9051424809153232 0.0000050378804805\n -0.0000444424242090 5.8102079852938946 -0.0000050378804792\n 0.0000015440519553 -0.0000026743764353 5.2104863429478332\n Li Y Mo O \n 1 1 3 8\nSelective dynamics\nDirect\n 0.6666665866266399 0.3333334133733601 0.6882614691208175 T T T\n 0.3333362431453821 0.6666637568546179 0.7189804891472633 T T T\n 0.8536054573769576 0.1463945426229643 0.2461544567159635 T T T\n 0.2927962388776777 0.1463917260605925 0.2461566381667950 T T T\n 0.8536082739394075 0.7072037611224005 0.2461566381667950 T T T\n 0.9999997711752471 0.0000002288247529 0.5221854798981056 T T T\n 0.6666703018176250 0.3333296981823750 0.0472405909382800 T T T\n 0.5105385365481041 0.4894614634520593 0.4639356289355092 T T T\n 0.9789337667744675 0.4894648355584224 0.4639304241705133 T T T\n 0.5105351644415776 0.0210662332253690 0.4639304241705133 T T T\n 0.1644634733035346 0.8355365266967070 0.0150207300743688 T T T\n 0.6710791639509139 0.8355329779775431 0.0150235152475275 T T T\n 0.1644670220224569 0.3289208360488445 0.0150235152475275 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "3763985576025107281509997869151409583194299701427128396093323064297936913767138365458093645803764907080467799452357645225657238283588962735735017140439935", "id": "MD_3763985576025107281509997"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001171812994818422966910	10011718129948184229669109898367746422445311306116476911028445818000037601723117514868178095427683096555327120203922821210299965648495632617994523598258519	2025-04-16T17:31:20	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	1.465651	direct	null	null	null	null	null	null	CO_7832147397754905124505968	7832147397754905124505968654029587322040840091999244056371078335121703317367110098743419517778141897860286943669931626854424458376432395779348109447379239	6010285145734111457478788694409844053994007653816672970651940894610070784303355955669419269563932940970578295977888328186377597723321720138062115660438111	[ [ 10.147490761708458, -2.9880388e-9, 0 ], [ -5.073745378276526, 8.787984785819253, 0 ], [ 0, 0, 6.112498396802141 ] ]	[ [ 7.08682788360652, 1.2801378631152986, 4.524863735364561 ], [ 2.6389633514375945, 2.0105428718087097, 4.524863735364561 ], [ 5.495444910096272, 5.497304044919167, 4.524863735364561 ], [ -2.013082500174589, 7.507846919715914, 1.4686145369634906 ], [ ...	[ true, true, true ]	Fe2La6Ni2S14	FeLa3NiS7	A7B3CD	[ "Fe", "La", "Ni", "S" ]	[ 0.08333333333333333, 0.25, 0.08333333333333333, 0.5833333333333334 ]	[ 57, 57, 57, 57, 57, 57, 28, 28, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]	24	4	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-12432__6856__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/6715/MD_8777528792766429552186715.json	null	{"ICSD_number": "603955", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-12432", "Space_group_rlx": 173, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 10.1474907617084575 -0.0000000029880388 -0.0000000000000000\n -5.0737453782765263 8.7879847858192530 0.0000000000000000\n 0.0000000000000000 -0.0000000000000000 6.1124983968021409\n La Ni Fe S \n 6 2 2 14\nSelective dynamics\nDirect\n 0.7712168464183160 0.1456691035111282 0.7402641999434834 T T T\n 0.3744522570928122 0.2287831535816839 0.7402641999434834 T T T\n 0.8543308964888716 0.6255477429071878 0.7402641999434834 T T T\n 0.2287831535816839 0.8543308964888716 0.2402641999434833 T T T\n 0.6255477429071878 0.7712168464183160 0.2402641999434833 T T T\n 0.1456691035111282 0.3744522570928122 0.2402641999434833 T T T\n 0.0000000000000000 0.0000000000000000 0.5429658094188419 T T T\n 0.0000000000000000 0.0000000000000000 0.0429658094190408 T T T\n 0.6666666666669983 0.3333333333330017 0.1608281358871113 T T T\n 0.3333333333330017 0.6666666666669983 0.6608281358871113 T T T\n 0.8634277650413242 0.0893570546911102 0.3022183362270260 T T T\n 0.2259292896497861 0.1365722349586759 0.3022183362270260 T T T\n 0.9106429453088899 0.7740707103502139 0.3022183362270260 T T T\n 0.1365722349586759 0.9106429453088899 0.8022183362270260 T T T\n 0.7740707103502139 0.8634277650413242 0.8022183362270260 T T T\n 0.0893570546911102 0.2259292896497861 0.8022183362270260 T T T\n 0.9034669024352406 0.4229325484594234 0.0166987211187609 T T T\n 0.5194656460241827 0.0965330975647593 0.0166987211187609 T T T\n 0.5770674515405765 0.4805343539758172 0.0166987211187609 T T T\n 0.0965330975642620 0.5770674515405765 0.5166987211190666 T T T\n 0.4805343539758172 0.9034669024362425 0.5166987211190666 T T T\n 0.4229325484594234 0.5194656460241827 0.5166987211190666 T T T\n 0.6666666666669983 0.3333333333330017 0.5296622828273104 T T T\n 0.3333333333330017 0.6666666666669983 0.0296622828274098 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "8777528792766429552186715727912366192724315997552015552595512894750215274218647032304829527267647030167229959524664395222360009989160340520032082564840632", "id": "MD_8777528792766429552186715"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
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PO_1001242672141745815604055	10012426721417458156040551795098070740763715815642121152957273744489084385716750707388740259966733098486836217450673659527420494899563412184795332484349827	2025-04-16T20:46:05	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.756748	direct	null	null	null	null	null	null	CO_9446937889585267676597871	9446937889585267676597871855789173497904169429024768363085028088979087737149734348371588230307864511211750011363217247800817881011652945125770672170046719	7908817375937623464148127044238689495635812278820156772523217619532846204696817593292212039859994314176731810948755704848870390442104174624740291533652873	[ [ 4.8030995925560225, 0, 0 ], [ 0, 6.815026527763417, 0 ], [ 0, 0, 8.658176928563094 ] ]	[ [ 2.4015497962780112, 0, 4.329088464281547 ], [ 0, 3.4075132638817087, 0 ], [ 2.4015497962780112, 3.4075132638817087, 4.329088464281547 ], [ 0, 0, 0 ], [ 0.1336435527858889, 1.7037566319408544, 5.870745547684266 ], [ 2.2679062434921...	[ true, true, true ]	Co4O16S4	CoO4S	A4BC	[ "Co", "O", "S" ]	[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]	[ 27, 27, 27, 27, 16, 16, 16, 16, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	24	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-15849__5172__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/1367/MD_3705080176345577105981367.json	null	{"ICSD_number": "16985", "Magnetic_ordering": "FM", "SNUMAT_id": "SM-15849", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.8030995925560225 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.8150265277634174 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 8.6581769285630941\n Co S O \n 4 4 16\nSelective dynamics\nDirect\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.0278244392419040 0.2500000000000000 0.6780579325327523 T T T\n 0.4721755607580960 0.2500000000000000 0.1780579325327523 T T T\n 0.9721755607580960 0.7500000000000000 0.3219420674672477 T T T\n 0.5278244392419040 0.7500000000000000 0.8219420674672477 T T T\n 0.7331353972082084 0.2500000000000000 0.6224526605279053 T T T\n 0.7668646027917916 0.2500000000000000 0.1224526605279053 T T T\n 0.2668646027917916 0.7500000000000000 0.3775473394720947 T T T\n 0.2331353972082084 0.7500000000000000 0.8775473394720947 T T T\n 0.0394707618323906 0.2500000000000000 0.8531144467216123 T T T\n 0.4605292381676094 0.2500000000000000 0.3531144467216123 T T T\n 0.9605292381676094 0.7500000000000000 0.1468855532783877 T T T\n 0.5394707618323906 0.7500000000000000 0.6468855532783877 T T T\n 0.1658635542966920 0.0684308668890665 0.6257636656059162 T T T\n 0.3341364457033080 0.4315691331109335 0.1257636656059162 T T T\n 0.8341364457033080 0.5684308668890665 0.3742363343940838 T T T\n 0.6658635542966920 0.9315691331109335 0.8742363343940838 T T T\n 0.8341364457033080 0.9315691331109335 0.3742363343940838 T T T\n 0.6658635542966920 0.5684308668890665 0.8742363343940838 T T T\n 0.1658635542966920 0.4315691331109335 0.6257636656059162 T T T\n 0.3341364457033080 0.0684308668890665 0.1257636656059162 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "370508017634557710598136796495869882460460826306982807343200417314819082769088315680592126616549867126756394755705892899709423426214635281367614434455403", "id": "MD_3705080176345577105981367"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1001211318499061662594375	10012113184990616625943756765116176046920242413059647583455079025954903411123685905874121496535766360643248267680072059031978396660857398486046768049447831	2025-04-16T21:13:40	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0.961268	indirect	null	null	null	null	null	null	CO_3082592450974489436440986	3082592450974489436440986432811493011085807469029895226315409503451911772900962406269865435648898701019073979014180044121828955793198405729894440982576003	10008859757470742777583997200345439488978053245524255646402709176397810579043719195638708730391661451325333340629200064172844289594205393096171455204987651	[ [ 7.495829775681559, 0, 0 ], [ 0, 6.828841588127946, -1.8318115982675691 ], [ 0, -0.1585134805822934, 7.631213419363746 ] ]	[ [ 1.8739574439203897, 5.515576326479182, -1.5245107815740695 ], [ 5.621872331761169, 1.313265261648766, -0.30730081669355486 ], [ 1.8739574439203897, 2.447240578917992, 2.8610260815950803 ], [ 5.621872331761169, 4.223087528627665, 2.9383757395010885 ], ...	[ true, true, true ]	K4O10S4	K2O5S2	A5B2C2	[ "K", "O", "S" ]	[ 0.2222222222222222, 0.5555555555555556, 0.2222222222222222 ]	[ 19, 19, 19, 19, 16, 16, 16, 16, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	18	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-3768__8382__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/7768/MD_1105131518592121776497768.json	null	{"ICSD_number": "60025", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-3768", "Space_group_rlx": 11, "Structure_rlx": "cif to poscar ['K', 'S', 'O'] \n 1.00000000000000 \n 7.4958297756815586 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.8288415881279461 -1.8318115982675691\n 0.0000000000000000 -0.1585134805822934 7.6312134193637462\n K S O \n 4 4 10\nSelective dynamics\nDirect\n 0.2500000000000000 0.8075508495697074 -0.0059269432861991 T T T\n 0.7500000000000000 0.1924491504302927 0.0059269432861919 T T T\n 0.2500000000000000 0.3691276573687077 0.4635171644694129 T T T\n 0.7500000000000000 0.6308723426312929 0.5364828355305862 T T T\n 0.2500000000000000 0.2761959801499573 0.9328844114933298 T T T\n 0.7500000000000000 0.7238040198500424 0.0671155885066700 T T T\n 0.2500000000000000 0.8919285066732464 0.5689657511405172 T T T\n 0.7500000000000000 0.1080714933267543 0.4310342488594829 T T T\n 0.9096951770496458 0.8626040554655595 0.1236304116347172 T T T\n 0.5903048229503542 0.8626040554655595 0.1236304116347172 T T T\n 0.0903048229503538 0.1373959445344410 0.8763695883652830 T T T\n 0.4096951770496462 0.1373959445344410 0.8763695883652830 T T T\n 0.9122378496670934 0.2298556973763024 0.4389863896470501 T T T\n 0.5877621503329066 0.2298556973763023 0.4389863896470501 T T T\n 0.0877621503329067 0.7701443026236977 0.5610136103529502 T T T\n 0.4122378496670932 0.7701443026236977 0.5610136103529502 T T T\n 0.2500000000000000 0.4228059479250796 0.8198173060688391 T T T\n 0.7500000000000000 0.5771940520749207 0.1801826939311611 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11051315185921217764977682862621553432409855585747639312810978457848758459915025063709318982228865609196491601917216824308618907820538300515799866615945533", "id": "MD_1105131518592121776497768"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1001217216528375548147703	10012172165283755481477030511531238518520935090961065828015944854131009126474290598472270352910180309262350245541942852186969989862309972218765749515723720	2025-04-16T15:09:27	DS_1nbddfnjxbjc_0	1	VASP	DFT-HSE06	null	null	null	null	2.408543	indirect	null	null	null	null	null	null	CO_1230315309786320850943495	12303153097863208509434954780002380142250767498776970335188236149023240405463242836663020267247013497363880266536228320447041971821003094399658383835838167	7857893891399014508827468647498820370949707017780925802392999430406190115300223009210691680889838555189166804109836138046577044789981712605359549644168049	[ [ 5.9841018164520845, 0.3452167965696527, 3.0534179255138354 ], [ 0.0482186969520265, 6.738537606713161, 0.3266165237858115 ], [ 0.0064289158546242, -0.0446905261177248, 6.84848853917564 ] ]	[ [ 4.811247862615563, 1.0756274423587222, 3.907402097662329 ], [ 1.2275015666431721, 5.963436434806366, 6.321120890812957 ], [ 4.807598892539502, 4.4845999362565445, 6.493377589457451 ], [ 1.2311505367192352, 2.554463940908546, 3.735145399017838 ], [ ...	[ true, true, true ]	Ag4O14S4	Ag2O7S2	A7B2C2	[ "Ag", "O", "S" ]	[ 0.18181818181818182, 0.6363636363636364, 0.18181818181818182 ]	[ 47, 47, 47, 47, 16, 16, 16, 16, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	22	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-2418__433__Band_gap_GGA" ]	null	data/MD/2426/MD_4081459603630227375742426.json	data/MD/1368/MD_3520039952725221075051368.json	null	{"ICSD_number": "423166", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-2418", "Space_group_rlx": 2, "Structure_rlx": "cif to poscar ['Ag', 'S', 'O'] \n 1.00000000000000 \n 5.9841018164520845 0.3452167965696527 3.0534179255138354\n 0.0482186969520265 6.7385376067131606 0.3266165237858115\n 0.0064289158546242 -0.0446905261177248 6.8484885391756398\n Ag S O \n 4 4 14\nSelective dynamics\nDirect\n 0.8028168761332777 0.1198669285980339 0.2068947227597964 T T T\n 0.1971831238667222 0.8801330714019659 0.7931052772402036 T T T\n 0.7977275677413586 0.6283781579153218 0.5625099936783877 T T T\n 0.2022724322586418 0.3716218420846784 0.4374900063216124 T T T\n 0.7084733898605672 0.1212987742820428 0.7231864968322800 T T T\n 0.2915266101394330 0.8787012257179643 0.2768135031677200 T T T\n 0.2977769154437291 0.3812872773407246 0.8816483398396843 T T T\n 0.7022230845562712 0.6187127226592753 0.1183516601603156 T T T\n 0.6088130567301175 0.9644585494790390 0.6649395233057311 T T T\n 0.3911869432698820 0.0355414505209608 0.3350604766942689 T T T\n 0.8219110501911269 0.2568779004709895 0.5369402586896855 T T T\n 0.1780889498088731 0.7431220995290105 0.4630597413103145 T T T\n 0.8380917555857016 0.0562973315085898 0.8378427430570229 T T T\n 0.1619082444142982 0.9437026684914104 0.1621572569429768 T T T\n 0.5049076369497590 0.2555617020502235 0.9134038804464153 T T T\n 0.4950923630502412 0.7444382979497763 0.0865961195535848 T T T\n 0.1379401548266295 0.4129305523539581 0.1094813469820921 T T T\n 0.8620598451733705 0.5870694476460420 0.8905186530179076 T T T\n 0.2306598762340903 0.2497361343384822 0.7614266407459104 T T T\n 0.7693401237659099 0.7502638656615176 0.2385733592540898 T T T\n 0.3953331534938893 0.5597650501052343 0.7583767967195010 T T T\n 0.6046668465061111 0.4402349498947659 0.2416232032804992 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "3520039952725221075051368433446610212708560658486053869019319805916441081410033277210402751009587389289725582576379968565415835186924028726976554047037099", "id": "MD_3520039952725221075051368"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
PO_1001276909693714753344994	10012769096937147533449943721222207669451500004585542673052757716093037486853765122233245319512315963987671171792753639145802899291980972738757402564202262	2025-04-16T22:04:30	DS_1nbddfnjxbjc_0	1	VASP	DFT-HSE06	null	null	null	null	1.374556	indirect	null	null	null	null	null	null	CO_1276640755545553086308486	12766407555455530863084868097609798164655079485578021458051025629020938728126594085816834282824866156863786422454321443395012709141923645507278771270815566	6708723418920117688893095720642064075977922635804979834506355007579648591101167176610406288624089565473386485284684605876444173100676680248241512362586874	[ [ 6.537271296988837, 0.0313431578513971, 0.0302175910414569 ], [ -1.4589238644248863, 6.3963030836428425, 0.0310731946048615 ], [ -2.032435563685739, -2.5259991649620273, 12.182136164899811 ] ]	[ [ 0.8734275454115621, 4.265922094535199, 4.329311327154822 ], [ 2.1724843234666493, -0.3642750180029854, 7.914115623391307 ], [ 5.1729254826452085, 4.784440543279632, 1.1372225722961047 ], [ -2.1270136137669966, -0.8827934667474199, 11.106204378250025 ],...	[ true, true, true ]	K4Sb4Se8	KSbSe2	A2BC	[ "K", "Sb", "Se" ]	[ 0.25, 0.25, 0.5 ]	[ 51, 51, 51, 51, 34, 34, 34, 34, 34, 34, 34, 34, 19, 19, 19, 19 ]	16	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-9275__8317__Band_gap_GGA" ]	null	data/MD/2426/MD_4081459603630227375742426.json	data/MD/9744/MD_1268333774639989695659744.json	null	{"ICSD_number": "100125", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-9275", "Space_group_rlx": 2, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.5372712969888367 0.0313431578513971 0.0302175910414569\n -1.4589238644248863 6.3963030836428425 0.0310731946048615\n -2.0324355636857390 -2.5259991649620273 12.1821361648998110\n Sb Se K \n 4 8 4\nSelective dynamics\nDirect\n 0.4225579534784828 0.8039869969816993 0.3522830594911183 T T T\n 0.5774420465215172 0.1960130030183008 0.6477169405088817 T T T\n 0.9926191183540951 0.7782466027197491 0.0889043917191984 T T T\n 0.0073808816459050 0.2217533972802509 0.9110956082808016 T T T\n 0.4416277385615071 0.7849270933438731 0.5922027057566449 T T T\n 0.5583722614384928 0.2150729066561269 0.4077972942433552 T T T\n 0.9732224480803672 0.8150250528399872 0.8651096190703419 T T T\n 0.0267775519196328 0.1849749471600129 0.1348903809296580 T T T\n 0.0085363523517641 0.7445550254554283 0.3251532536279811 T T T\n 0.9914636476482360 0.2554449745445719 0.6748467463720189 T T T\n 0.3974351791187898 0.7812087414794404 0.1219569494186744 T T T\n 0.6025648208812101 0.2187912585205596 0.8780430505813255 T T T\n 0.9265511854624349 0.7350058428880661 0.5910854112370981 T T T\n 0.0734488145375651 0.2649941571119339 0.4089145887629019 T T T\n 0.4394296520822318 0.6859397260478791 0.8475326770502382 T T T\n 0.5605703479177682 0.3140602739521209 0.1524673229497619 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12683337746399896956597442295405959067859011335372295852288487502654145556792856008514656501907548998657626554150341722014096904382719711613871917198936815", "id": "MD_1268333774639989695659744"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
PO_1001217989763544492604698	10012179897635444926046983173042060917138685896292726443313774444118650919932380954785276905993839302498904710168654211375358146019812349670929082585121852	2025-04-16T21:44:51	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.622832	indirect	null	null	null	null	null	null	CO_6978900633158133189931849	6978900633158133189931849882227474817832179254742310230349479282984245952263525748108354462167082649376207849714538090536223934348903573812548125362220177	13271723141396345650854217216283587805633353482354955865421596311831834335513734429774181668255267855430601117741660351898475831604906178953007291690074203	[ [ 5.884854895040609, 3.337406112447961, -2.652358159694114 ], [ -0.5050617443520684, 10.41057693078365, 0.0433528127422549 ], [ -0.0583161883592758, 0.0391601984326346, 6.879441157578978 ] ]	[ [ 1.4949003656043443, 1.163486293614691, 6.112665639027254 ], [ 3.8265765967249235, 12.623656948049554, -1.842229828400136 ], [ 3.790515485339721, 4.349109696354341, 1.4577079019038035 ], [ 1.5309614769895432, 9.438033545309906, 2.812727908723318 ], [ ...	[ true, true, true ]	Na4O18Te8	Na2O9Te4	A9B4C2	[ "Na", "O", "Te" ]	[ 0.13333333333333333, 0.6, 0.26666666666666666 ]	[ 52, 52, 52, 52, 52, 52, 52, 52, 11, 11, 11, 11, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	30	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-2879__9346__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/8245/MD_1453498104686891548328245.json	null	{"ICSD_number": "75338", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-2879", "Space_group_rlx": 2, "Structure_rlx": "cif to poscar ['Te', 'Na', 'O'] \n 1.00000000000000 \n 5.8848548950406094 3.3374061124479608 -2.6523581596941139\n -0.5050617443520684 10.4105769307836500 0.0433528127422549\n -0.0583161883592758 0.0391601984326346 6.8794411575789782\n Te Na O \n 8 4 18\nSelective dynamics\nDirect\n 0.2658028350947336 0.0228221111695312 0.9908770783421628 T T T\n 0.7341971649052668 0.9771778888304686 0.0091229216578372 T T T\n 0.6661213900846880 0.2024563175721362 0.4674396192595972 T T T\n 0.3338786099153119 0.7975436824278639 0.5325603807404031 T T T\n 0.2126539762478021 0.2023285725222703 0.4923538107659853 T T T\n 0.7873460237521978 0.7976714274777297 0.5076461892340151 T T T\n 0.3223966528673608 0.6694625702629340 0.0263095398007279 T T T\n 0.6776033471326393 0.3305374297370594 0.9736904601992717 T T T\n 0.2303079197129017 0.5124285151329966 0.4791762240781177 T T T\n 0.7696920802870979 0.4875714848670036 0.5208237759218823 T T T\n 0.1874491559204791 0.3670452880678803 0.9696690373098319 T T T\n 0.8125508440795213 0.6329547119321265 0.0303309626901678 T T T\n 0.4653251605156532 0.9054785634930355 0.3337528772127704 T T T\n 0.5346748394843469 0.0945214365069644 0.6662471227872299 T T T\n 0.3480015395120039 0.3062765938186352 0.3344759194227206 T T T\n 0.6519984604879963 0.6937234061813721 0.6655240805772793 T T T\n 0.3058123494158889 0.6649229960764937 0.7113427445012501 T T T\n 0.6941876505841114 0.3350770039235063 0.2886572554987499 T T T\n 0.1487453953222597 0.3569366156143511 0.6290916053996031 T T T\n 0.8512546046777403 0.6430633843856487 0.3709083946003968 T T T\n 0.4835853615025799 0.1253370986157945 0.0452548664051926 T T T\n 0.5164146384974201 0.8746629013842059 0.9547451335948073 T T T\n 0.3152533578701828 0.6715839420214507 0.3306537379584165 T T T\n 0.6847466421298173 0.3284160579785493 0.6693462620415908 T T T\n 0.1298330124501523 0.0943404781822309 0.6745559696706642 T T T\n 0.8701669875498477 0.9056595218177762 0.3254440303293358 T T T\n 0.8934102370750623 0.3930458050595050 0.0485731009861740 T T T\n 0.1065897629249374 0.6069541949404952 0.9514268990138259 T T T\n 0.1357324705843756 0.8755501753670616 0.9410366685886676 T T T\n 0.8642675294156242 0.1244498246329382 0.0589633314113324 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "1453498104686891548328245807055497335646938445456581479874653827067932541071998741830938035096731849279246392649172364087289683834031397702662869149194056", "id": "MD_1453498104686891548328245"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001338319989988068977989	10013383199899880689779893757271491210619612039856135255099645058449858957213644345054891318181528925623555521599858169946000390955236922698456325028332485	2025-04-16T21:09:01	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.016589	indirect	null	null	null	null	null	null	CO_1120002790248027425704323	11200027902480274257043234016187658865817663513117393694835182332290908324203323416556310648155257070977160474599001299591629250042410315836777989959908164	10510134381421017743873839135741267191625781559082549936212128859751768662919182941919699612380195692106144501755483454621263912871769048575284010300114881	[ [ 5.987765965606585, 3.11207937030358, -0.0019690576554981 ], [ -5.987765965606585, 3.11207937030358, -0.0019690576554981 ], [ 0, 0.2736128117246592, 13.347295090780323 ] ]	[ [ 1.3627703199236298, 4.835233508260726, 5.647579801665129 ], [ 1.3627703199236294, 1.525731638208764, 1.0221296284140355 ], [ -1.3627703199236292, 1.6625380440710935, 7.6957771738041965 ], [ -1.3627703199236296, 4.972039914123055, 12.321227347055292 ], ...	[ true, true, true ]	Ba8N12Ta4	Ba2N3Ta	A3B2C	[ "Ba", "N", "Ta" ]	[ 0.3333333333333333, 0.5, 0.16666666666666666 ]	[ 56, 56, 56, 56, 56, 56, 56, 56, 73, 73, 73, 73, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]	24	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-15068__2355__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/7631/MD_3758312124500006403907631.json	null	{"ICSD_number": "74503", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-15068", "Space_group_rlx": 15, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 5.9877659656065854 3.1120793703035798 -0.0019690576554981\n -5.9877659656065854 3.1120793703035798 -0.0019690576554981\n 0.0000000000000000 0.2736128117246592 13.3472950907803227\n Ba Ta N \n 8 4 12\nSelective dynamics\nDirect\n 0.8720352022632198 0.6444427533012345 0.4233491352188707 T T T\n 0.3555572466987655 0.1279647977367802 0.0766508647811293 T T T\n 0.1279647977367802 0.3555572466987655 0.5766508647811293 T T T\n 0.6444427533012345 0.8720352022632198 0.9233491352188707 T T T\n 0.0518295063309537 0.4485451070043638 0.1414476189549774 T T T\n 0.5514548929956362 0.9481704936690463 0.3585523810450297 T T T\n 0.9481704936690463 0.5514548929956362 0.8585523810450297 T T T\n 0.4485451070043638 0.0518295063309537 0.6414476189549703 T T T\n 0.7368565586790226 0.7428359271887501 0.1662640499415957 T T T\n 0.2571640728112499 0.2631434413209774 0.3337359500584043 T T T\n 0.2631434413209774 0.2571640728112499 0.8337359500584043 T T T\n 0.7428359271887501 0.7368565586790226 0.6662640499415957 T T T\n 0.1523186019004754 0.4672234592453606 0.3711411747149285 T T T\n 0.5327765407546394 0.8476813980995246 0.1288588252850715 T T T\n 0.8476813980995246 0.5327765407546394 0.6288588252850715 T T T\n 0.4672234592453606 0.1523186019004754 0.8711411747149285 T T T\n 0.5607796850938058 0.4392203149061942 0.2500000000000000 T T T\n 0.4392203149061942 0.5607796850938058 0.7500000000000000 T T T\n 0.0071449308627010 0.9928550691372990 0.2500000000000000 T T T\n 0.9928550691372990 0.0071449308627010 0.7500000000000000 T T T\n 0.8646460109129421 0.6853343692996603 0.0491397945372398 T T T\n 0.3146656307003397 0.1353539890870579 0.4508602054627602 T T T\n 0.1353539890870579 0.3146656307003397 0.9508602054627602 T T T\n 0.6853343692996603 0.8646460109129421 0.5491397945372398 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "3758312124500006403907631781563262314673190597564991394142417406302615430888376722949010069601332934827732984200302409463475685558565520071444567841423934", "id": "MD_3758312124500006403907631"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001313708084528757737077	10013137080845287577370775360906566387994821045553094458576977233152440691695453709612576512729251599550944834205962191027643218975269974448221939121955501	2025-04-16T20:57:06	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.560197	direct	null	null	null	null	null	null	CO_2225797180633622862673085	2225797180633622862673085693237496131073007692514117174858185254281799795830328873029558996275306685068409118450301564731438679669286438149263139195214013	8180472938682409368448129648986723432078391273020582258683394283074362479633782001598172174100179389869356877524103134773385045237438961930420227524833453	[ [ -4.989479423440834, 4.989479406445523, 3.886785272320587 ], [ 4.989479423440834, -4.989479406445523, 3.886785272320587 ], [ 4.989479406445523, 4.989479423440834, -3.886785272320587 ] ]	[ [ 0, 0, 0 ], [ -8.497655468175935e-9, 4.989479414943179, 1.9433926361602936 ], [ 2.2190270489244277, 1.6175368414216298, 2.8938826702832925 ], [ -1.617536841421595, 2.2190270489243917, 4.879687874357854 ], [ 6.607016247867153, 2.770452374516406...	[ true, true, true ]	Au4Ba2F16	Au2BaF8	A8B2C	[ "Au", "Ba", "F" ]	[ 0.18181818181818182, 0.09090909090909091, 0.7272727272727273 ]	[ 56, 56, 79, 79, 79, 79, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]	22	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-1811__1538__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/1455/MD_1212580406658062978431455.json	null	{"ICSD_number": "65289", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-1811", "Space_group_rlx": 82, "Structure_rlx": "cif to poscar 'Ba', 'Au', 'F'] \n 1.00000000000000 \n -4.9894794234408337 4.9894794064455228 3.8867852723205871\n 4.9894794234408337 -4.9894794064455228 3.8867852723205871\n 4.9894794064455228 4.9894794234408337 -3.8867852723205871\n Ba Au F \n 2 4 16\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.7500000000000000 0.2500000000000000 0.5000000000000000 T T T\n 0.5343667522064592 0.5946426010490740 0.3844653490133041 T T T\n 0.8500985968068377 0.4656332477935408 0.0602758488426147 T T T\n 0.4053573989509260 0.7898227479642301 0.9397241511573853 T T T\n 0.2101772520357699 0.1499014031931623 0.6155346509866959 T T T\n 0.5620383336877453 0.8559322617076504 0.4876039701617785 T T T\n 0.9255656364740261 0.4379616663122547 0.2938939280199051 T T T\n 0.1440677382923496 0.6316717084541210 0.7061060719800878 T T T\n 0.3683282915458790 0.0744343635259739 0.5123960298382215 T T T\n 0.8913450970457930 0.7311853584683732 0.1893057452755684 T T T\n 0.2979606482297683 0.1086549029542070 0.8398402614225802 T T T\n 0.2688146415316268 0.4581203868071881 0.1601597385774198 T T T\n 0.5418796131928119 0.7020393517702317 0.8106942547244316 T T T\n 0.4989248596224485 0.3267370049766853 0.2795540825669320 T T T\n 0.7806292229444765 0.5010751403775586 0.8278121453542440 T T T\n 0.6732629950233147 0.9528170775902396 0.1721878546457631 T T T\n 0.0471829224097604 0.2193707770555235 0.7204459174330680 T T T\n 0.1187343475957192 0.1995411038118746 0.3970382194968991 T T T\n 0.2783038719011799 0.8812656524042808 0.0808067562161483 T T T\n 0.8004588961881254 0.1974971156850245 0.9191932437838517 T T T\n 0.8025028843149755 0.7216961280988201 0.6029617805031009 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12125804066580629784314556925605276923352645126191201863720766417675726525476768800807001656019957239739201454012756631281422809337471699609047826839057270", "id": "MD_1212580406658062978431455"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001358138641268039597364	10013581386412680395973642273146606064370269675893303212380124364435244000023050377854603603379286068366761751424199114200619199122688038372064992926317926	2025-04-16T17:27:47	DS_1nbddfnjxbjc_0	1	VASP	DFT-HSE06	null	null	null	null	2.038266	direct	null	null	null	null	null	null	CO_5606376906951674381005242	5606376906951674381005242140927552917656260765866728919691055173301994932221973501620130549072554226845536335928823188902897649903430415821259974370489881	4256184346772615885694705668024632067994771864238230602201004544923853529924012262443293023417995955239917147065530447337627817069496672311214465821870241	[ [ 2.8357971037031464, 4.180581681928751, 0 ], [ -2.8357971037031464, 4.180581681928751, 0 ], [ 0, -4e-16, 6.2365923818166955 ] ]	[ [ 0, -2e-16, 3.1182961909083478 ], [ 0, 0, 0 ], [ 8.375589542633628e-17, 5.376734478796685, 4.677444286362522 ], [ -8.375589542633628e-17, 2.9844288850608174, 1.5591480954541739 ], [ -2.050393786252868e-16, 6.38599580352229, 3.3280478006841...	[ true, true, true ]	Fe2O8V2	FeO4V	A4BC	[ "Fe", "O", "V" ]	[ 0.16666666666666666, 0.6666666666666666, 0.16666666666666666 ]	[ 26, 26, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8 ]	12	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-15915__6930__Band_gap_GGA" ]	null	data/MD/2426/MD_4081459603630227375742426.json	data/MD/0734/MD_1169231970926089643650734.json	null	{"ICSD_number": "82161", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-15915", "Space_group_rlx": 63, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 2.8357971037031464 4.1805816819287509 0.0000000000000000\n -2.8357971037031464 4.1805816819287509 0.0000000000000000\n 0.0000000000000000 -0.0000000000000004 6.2365923818166955\n Fe V O \n 2 2 8\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6430605700204950 0.6430605700204950 0.7500000000000000 T T T\n 0.3569394299795050 0.3569394299795050 0.2500000000000000 T T T\n 0.7637688113028389 0.7637688113028389 0.5336324064383930 T T T\n 0.2362311886971611 0.2362311886971611 0.4663675935616070 T T T\n 0.7637688113028389 0.7637688113028389 0.9663675935616070 T T T\n 0.2362311886971611 0.2362311886971611 0.0336324064383930 T T T\n 0.7895917997000836 0.2577933949867699 0.7500000000000000 T T T\n 0.7422066050132301 0.2104082002999164 0.2500000000000000 T T T\n 0.2104082002999164 0.7422066050132301 0.2500000000000000 T T T\n 0.2577933949867699 0.7895917997000836 0.7500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "11692319709260896436507348086072901409601569047219947373567175213355111295689293644358408917805168516449118357629096810531613396075809559052895779308870157", "id": "MD_1169231970926089643650734"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
PO_1001305414191976881145418	10013054141919768811454189537406266107507881738383614578122416107232720255810002171973157450381119612001751035366890041198348470203833028268558589238321983	2025-04-16T16:59:46	DS_1nbddfnjxbjc_0	1	VASP	DFT-HSE06	null	null	null	null	1.356629	indirect	null	null	null	null	null	null	CO_1606743867277525144726618	1606743867277525144726618116105488202126048690556003325573103180354117140039062235549198136290948678827216528098839895051119880002150927455261793893822426	1949934090085200123937749326978101924294111911456370853456235246700945083484240827648705950745108831716082312296501660897714560038476898349352095672273147	[ [ 3.4672488485436013, 5.011912667126213, -0.0114967881416288 ], [ -3.4672488485436013, 5.011912667126213, -0.0114967881416288 ], [ 0, 2.6109797026473873, 5.498427840309365 ] ]	[ [ 0, 6.3174025184499065, 2.7377171320130538 ], [ 0, 5.011912667126213, -0.0114967881416288 ], [ 1.7336244242718006, 3.8114461848868, 2.743465526083868 ], [ -1.7336244242718006, 3.8114461848868, 2.743465526083868 ], [ 7.848742294179079e-17, 10.2...	[ true, true, true ]	H6Cl2Cu3NiO6	Cl2Cu3H6NiO6	A6B6C3D2E	[ "Cl", "Cu", "H", "Ni", "O" ]	[ 0.1111111111111111, 0.16666666666666666, 0.3333333333333333, 0.05555555555555555, 0.3333333333333333 ]	[ 28, 29, 29, 29, 17, 17, 8, 8, 8, 8, 8, 8, 1, 1, 1, 1, 1, 1 ]	18	5	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-13164__4599__Band_gap_GGA" ]	null	data/MD/2426/MD_4081459603630227375742426.json	data/MD/7686/MD_9892497630863110513667686.json	null	{"ICSD_number": "415857", "Magnetic_ordering": "FiM", "SNUMAT_id": "SM-13164", "Space_group_rlx": 12, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 3.4672488485436013 5.0119126671262126 -0.0114967881416288\n -3.4672488485436013 5.0119126671262126 -0.0114967881416288\n 0.0000000000000000 2.6109797026473873 5.4984278403093647\n Ni Cu Cl O H \n 1 3 2 6 6\nSelective dynamics\nDirect\n 0.5000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.8128318834115689 0.8128318834115689 0.8128546567582902 T T T\n 0.1871681165884311 0.1871681165884311 0.1871453432417098 T T T\n 0.3540685739828504 0.7306877580656561 0.7300811905498463 T T T\n 0.7287405873050119 0.7287405873050119 0.3538239916228747 T T T\n 0.7306877580656561 0.3540685739828504 0.7300811905498463 T T T\n 0.6459314260171496 0.2693122419343439 0.2699188094501537 T T T\n 0.2712594126949881 0.2712594126949881 0.6461760083771253 T T T\n 0.2693122419343439 0.6459314260171496 0.2699188094501537 T T T\n 0.1741302563712637 0.7748531579830811 0.7750758748068094 T T T\n 0.7754090399888796 0.7754090399888796 0.1737468311701136 T T T\n 0.7748531579830811 0.1741302563712637 0.7750758748068094 T T T\n 0.8258697436287363 0.2251468420169189 0.2249241251931906 T T T\n 0.2245909600111204 0.2245909600111204 0.8262531688298864 T T T\n 0.2251468420169189 0.8258697436287363 0.2249241251931906 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9892497630863110513667686241074989080387615464210040398126084674841099817336135035415179946240524425449531476591997022008594303780750010695661148824434777", "id": "MD_9892497630863110513667686"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_HSE_optical"}, "spin-orbit-coupling": "False", "hash": "4081459603630227375742426131785061473602592244498664820647732524382302046276595876866066853369193700936957396096819122568133960327900932716837503321020263", "id": "MD_4081459603630227375742426"}
PO_1001337585042998648878862	10013375850429986488788621732691923406948593176702184740150441760010834430943262967914833156686451654230280502509789055561657313116005461825352060644805286	2025-04-16T21:51:46	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.75736	direct	null	null	null	null	null	null	CO_1281394953924498454872899	12813949539244984548728992746607222188602511252315401764263693896931830726246958764337910463707020684170907026809339634923343700895127098131796055065314622	4987638684566940741214497375238591327300836566322615748100457760056745543717203655749087925851078784803068398991707698355950042963399359705817032356291372	[ [ 4.77727499949812, 0, 0 ], [ 0, 13.95238834572551, 0 ], [ 0, 0, 14.491727347856509 ] ]	[ [ 1.19431874987453, 9.387007731626788, 0.275861762593386 ], [ 1.19431874987453, 2.410813558764034, 6.970001911334766 ], [ 3.58295624962359, 4.565380614098721, 14.215865585263122 ], [ 3.58295624962359, 11.541574786961476, 7.521725436521641 ], [ 1.19...	[ true, true, true ]	Ag4Br12Cs8	AgBr3Cs2	A3B2C	[ "Ag", "Br", "Cs" ]	[ 0.16666666666666666, 0.5, 0.3333333333333333 ]	[ 55, 55, 55, 55, 55, 55, 55, 55, 47, 47, 47, 47, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]	24	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-16994__65__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/9188/MD_1299728169937112540869188.json	null	{"ICSD_number": "150288", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16994", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 4.7772749994981201 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 13.9523883457255096 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 14.4917273478565090\n Cs Ag Br\n 8 4 12\nSelective dynamics\nDirect\n 0.2500000000000000 0.6727885935387268 0.0190358096016890 T T T\n 0.2500000000000000 0.1727885935387268 0.4809641903983039 T T T\n 0.7500000000000000 0.3272114064612732 0.9809641903983110 T T T\n 0.7500000000000000 0.8272114064612732 0.5190358096016890 T T T\n 0.2500000000000000 0.0111757908872446 0.8260894242102541 T T T\n 0.2500000000000000 0.5111757908872446 0.6739105757897459 T T T\n 0.7500000000000000 0.9888242091127554 0.1739105757897459 T T T\n 0.7500000000000000 0.4888242091127554 0.3260894242102541 T T T\n 0.2500000000000000 0.7553696198197490 0.3040791554950609 T T T\n 0.2500000000000000 0.2553696198197490 0.1959208445049390 T T T\n 0.7500000000000000 0.2446303801802510 0.6959208445049391 T T T\n 0.7500000000000000 0.7446303801802510 0.8040791554950609 T T T\n 0.2500000000000000 0.6365418909140841 0.4512021090764013 T T T\n 0.2500000000000000 0.1365418909140841 0.0487978909235987 T T T\n 0.7500000000000000 0.3634581090859159 0.5487978909235988 T T T\n 0.7500000000000000 0.8634581090859159 0.9512021090764012 T T T\n 0.2500000000000000 0.9411765084797634 0.3595446898116837 T T T\n 0.2500000000000000 0.4411765084797634 0.1404553101883163 T T T\n 0.7500000000000000 0.0588234915202366 0.6404553101883164 T T T\n 0.7500000000000000 0.5588234915202366 0.8595446898116836 T T T\n 0.2500000000000000 0.7756599102454135 0.7112539571768951 T T T\n 0.2500000000000000 0.2756599102454135 0.7887460428231049 T T T\n 0.7500000000000000 0.2243400897545865 0.2887460428231050 T T T\n 0.7500000000000000 0.7243400897545865 0.2112539571768951 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12997281699371125408691888660794333931837958479983720176981278005968547170212609847371976428940741912290443301052530573173460123502642320807760283742986936", "id": "MD_1299728169937112540869188"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001319615576244979022098	1001319615576244979022098659657421867302265221899962407622646702071811753324466044656807799912091287191897684086854761310150692258012265851575697578619738	2025-04-16T16:54:17	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	2.081172	indirect	null	null	null	null	null	null	CO_4284053072697604183655256	42840530726976041836552563510913019256819940694346848066953245152693607265575558356284671212458468416271631138341830291793363442513522664804768673941118	8896749537000742249548883286279561866645934142453548624972905195079796289825387586494417745830992945909130914923129879116390721143604327156751394905500010	[ [ 6.533596745889075, 0.1538341333121557, -0.0505810397370055 ], [ -2.4659105058213813, 8.539739257978965, 0.11462711708468 ], [ -2.3468226581942018, -3.096492869194991, 15.970708293626332 ] ]	[ [ 2.0450484040261014, -1.4319281057150912, 13.06320212667212 ], [ -0.32418482215260963, 7.029008627811221, 2.971552244301888 ], [ -1.198765687625585, -0.29549045139994845, 14.882340292627763 ], [ 2.9196292694990778, 5.892570973496078, 1.1524140783462438 ...	[ true, true, true ]	Br4Cu4P16S12	BrCuP4S3	A4B3CD	[ "Br", "Cu", "P", "S" ]	[ 0.1111111111111111, 0.1111111111111111, 0.4444444444444444, 0.3333333333333333 ]	[ 35, 35, 35, 35, 29, 29, 29, 29, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]	36	4	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-11532__2990__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/8375/MD_3799088532356728190688375.json	null	{"ICSD_number": "261887", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-11532", "Space_group_rlx": 2, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.5335967458890751 0.1538341333121557 -0.0505810397370055\n -2.4659105058213813 8.5397392579789653 0.1146271170846800\n -2.3468226581942018 -3.0964928691949911 15.9707082936263323\n Br Cu S P \n 4 4 12 16\nSelective dynamics\nDirect\n 0.6516332307228794 0.1176117823597238 0.8191672324691623 T T T\n 0.3483667692771206 0.8823882176402762 0.1808327675308377 T T T\n 0.2632664270987846 0.2980701498863070 0.9305466850332991 T T T\n 0.7367335729012154 0.7019298501136930 0.0694533149667009 T T T\n 0.0184522861797589 0.1401015217143566 0.7993123813672867 T T T\n 0.9815477138202411 0.8598984782856434 0.2006876186327133 T T T\n 0.6487364091727486 0.3457367682809007 0.9230030178882700 T T T\n 0.3512635908272514 0.6542632317190993 0.0769969821117300 T T T\n 0.4118306336377984 0.5032905763019500 0.6021465378740487 T T T\n 0.5881693663622016 0.4967094236980500 0.3978534621259513 T T T\n 0.2488979567902945 0.1542730808893538 0.4874467226538286 T T T\n 0.7511020432097055 0.8457269191106462 0.5125532773461714 T T T\n 0.9321883541709610 0.2818836547491230 0.5949248844292612 T T T\n 0.0678116458290390 0.7181163452508770 0.4050751155707459 T T T\n 0.7665990818731885 0.0873588619941827 0.0634339227791116 T T T\n 0.2334009181268186 0.9126411380058173 0.9365660772208884 T T T\n 0.2636082034009632 0.2552395380263448 0.1617580656368247 T T T\n 0.7363917965990368 0.7447604619736552 0.8382419343631753 T T T\n 0.8680901145620155 0.2690689374892159 0.2591919302784760 T T T\n 0.1319098854379845 0.7309310625107770 0.7408080697215240 T T T\n 0.1411254045869370 0.3588392607279189 0.5121597688186128 T T T\n 0.8588745954130630 0.6411607392720811 0.4878402311813872 T T T\n 0.4679121971357176 0.3532802384392753 0.6867590695501633 T T T\n 0.5320878028642824 0.6467197615607247 0.3132409304498367 T T T\n 0.3485019415734527 0.1082091233307452 0.6070583090248078 T T T\n 0.6514980584265473 0.8917908766692548 0.3929416909751922 T T T\n 0.1323359943118376 0.2032734715384876 0.6823610222339127 T T T\n 0.8676640056881624 0.7967265284615124 0.3176389777660873 T T T\n 0.9687863176516203 0.1066806687457102 0.1805452318972058 T T T\n 0.0312136823483868 0.8933193312542898 0.8194547681027942 T T T\n 0.8098340445853367 0.3289453682231951 0.0571651403527937 T T T\n 0.1901659554146633 0.6710546317768120 0.9428348596472063 T T T\n 0.1542605556419474 0.4445982366840440 0.1242719072812903 T T T\n 0.8457394443580526 0.5554017633159560 0.8757280927187097 T T T\n 0.8817131357222152 0.4577105797493601 0.1933022045632882 T T T\n 0.1182868642777848 0.5422894202506399 0.8066977954367118 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 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PO_1001494992972525235989244	10014949929725252359892445532249244576519817044812866789046005753903845300340145766243694696700700423278388559413310709715064292868735673485973961097798171	2025-04-16T21:13:40	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0.826571	indirect	null	null	null	null	null	null	CO_9992361147396135181942654	9992361147396135181942654825668115054256951221788491673862972139518129738490986898655374309653112063627434598301322557688432727916854906401389533702670585	11309334225587402354369473782264007014586672355928620032255090200826383381438486540799639829826230119069942300051011615781623491218762984261117680715662380	[ [ 0, 5.010401153225469, 5.010401153225469 ], [ 5.010401153225469, 0, 5.010401153225469 ], [ 5.010401153225469, 5.010401153225469, 0 ] ]	[ [ 1.2526002883063672, 3.7578008649191017, 3.7578008649191017 ], [ 3.7578008649191017, 1.2526002883063672, 3.7578008649191013 ], [ 3.7578008649191013, 3.7578008649191013, 1.2526002883063672 ], [ 1.2526002883063672, 1.2526002883063672, 1.2526002883063672 ]...	[ true, true, true ]	Mn4O14Y4	Mn2O7Y2	A7B2C2	[ "Mn", "O", "Y" ]	[ 0.18181818181818182, 0.6363636363636364, 0.18181818181818182 ]	[ 39, 39, 39, 39, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]	22	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-9762__9018__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/8612/MD_2242470748501069706528612.json	null	{"ICSD_number": "202516", "Magnetic_ordering": "FM", "SNUMAT_id": "SM-9762", "Space_group_rlx": 227, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 0.0000000000000000 5.0104011532254686 5.0104011532254686\n 5.0104011532254686 0.0000000000000000 5.0104011532254686\n 5.0104011532254686 5.0104011532254686 0.0000000000000000\n Y Mn O \n 4 4 14\nSelective dynamics\nDirect\n 0.6250000000000000 0.1250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.6250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.1250000000000000 0.6250000000000000 T T T\n 0.1250000000000000 0.1250000000000000 0.1250000000000000 T T T\n 0.1250000000000000 0.6250000000000000 0.6250000000000000 T T T\n 0.6250000000000000 0.1250000000000000 0.6250000000000000 T T T\n 0.6250000000000000 0.6250000000000000 0.1250000000000000 T T T\n 0.6250000000000000 0.6250000000000000 0.6250000000000000 T T T\n 0.2500000000000000 0.2500000000000000 0.2500000000000000 T T T\n -0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.7053501579404087 0.7053501579404087 0.2946498420595913 T T T\n 0.2946498420595913 0.2946498420595913 0.7053501579404087 T T T\n 0.7053501579404087 0.2946498420595913 0.7053501579404087 T T T\n 0.2946498420595913 0.7053501579404087 0.2946498420595913 T T T\n 0.2946498420595913 0.7053501579404087 0.7053501579404087 T T T\n 0.7053501579404087 0.2946498420595913 0.2946498420595913 T T T\n 0.5446498420595913 0.5446498420595913 0.9553501579404087 T T T\n 0.9553501579404087 0.9553501579404087 0.5446498420595913 T T T\n 0.5446498420595913 0.9553501579404087 0.5446498420595913 T T T\n 0.9553501579404087 0.5446498420595913 0.9553501579404087 T T T\n 0.9553501579404087 0.5446498420595913 0.5446498420595913 T T T\n 0.5446498420595913 0.9553501579404087 0.9553501579404087 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "2242470748501069706528612561571664659490380397853252848538583467755554859043715318093636507966641187062096231296200744679810615032975334602359814374258631", "id": "MD_2242470748501069706528612"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
PO_1001488522628892505418097	10014885226288925054180974538120910343239562628418029581466245829259559319313879957370634118829553386869568061084632993404627197328805637076938353880270632	2025-04-16T17:41:42	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	1.659223	indirect	null	null	null	null	null	null	CO_6016887629924370165065492	6016887629924370165065492821751378220697900689842525729374635340042297550718388694532559539377846214556413838857041077442434790363635840139949149678176146	3416887544047240634457571020269550131357239596907450958984337059153941206067690385682773033401890983220781136756830215201444415578952548166084087746744486	[ [ -1.6965940668449981, 1.6965940668449981, 6.711607954359077 ], [ 1.6965940668449981, -1.6965940668449981, 6.711607954359077 ], [ 1.6965940668449981, 1.6965940668449981, -6.711607954359077 ] ]	[ [ 0, 0, 0 ], [ -2.7251914941297162e-17, 2.7251914941297162e-17, 9.087068991325555 ], [ 2.7251914941297162e-17, -2.7251914941297162e-17, 4.336146917392598 ], [ -8.710153700340525e-17, 8.710153700340525e-17, 11.412782083558787 ], [ -1.549955913919629...	[ true, true, true ]	HgNa2O2	HgNa2O2	A2B2C	[ "Hg", "Na", "O" ]	[ 0.2, 0.4, 0.4 ]	[ 80, 11, 11, 8, 8 ]	5	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-8851__7730__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/9475/MD_1208704390917143919139475.json	null	{"ICSD_number": "25511", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-8851", "Space_group_rlx": 139, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n -1.6965940668449981 1.6965940668449981 6.7116079543590770\n 1.6965940668449981 -1.6965940668449981 6.7116079543590770\n 1.6965940668449981 1.6965940668449981 -6.7116079543590770\n Hg Na O \n 1 2 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.6769666116614914 0.6769666116614914 0.0000000000000000 T T T\n 0.3230333883385086 0.3230333883385086 0.0000000000000000 T T T\n 0.8502271110864257 0.8502271110864257 0.0000000000000000 T T T\n 0.1497728889135743 0.1497728889135743 0.0000000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "12087043909171439191394755912624438340456315080212445368726937547422358803421956523638116589778835286443677576883668937528026178788474950447053669805122194", "id": "MD_1208704390917143919139475"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
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PO_1001527018236112537888747	10015270182361125378887473810947809386567300531635588333148982272239181517510261106452816700801643372459978096836244557966796722944805036444837830841100598	2025-04-16T21:14:40	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	0.107766	direct	null	null	null	null	null	null	CO_5691428473910228022207096	5691428473910228022207096279514119670432595330523998243859388004733343918041284823373788861796806566443244942536359950929402997319447788030874089083491410	5329039297368098155250569503786056387386458407684939111171915987950335290980243045009380875425748860656896635299085663575162808822049587864692129730990785	[ [ 6.689420027926337, 0, 0 ], [ 0, 6.662588741019586, 0 ], [ 0, 0, 9.419285490706233 ] ]	[ [ 3.6164079531715774, 0.0012980303319316364, 2.3548213726765583 ], [ 6.4177220887179285, 3.3325924008417247, 2.3548213726765583 ], [ 3.0730120747547596, 6.661290710687654, 7.064464118029675 ], [ 0.27169793920840885, 3.329996340177861, 7.064464118029675 ]...	[ true, true, true ]	Ca12Ge4O4	Ca3GeO	A3BC	[ "Ca", "Ge", "O" ]	[ 0.6, 0.2, 0.2 ]	[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 32, 32, 32, 32, 8, 8, 8, 8 ]	20	3	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-16535__4061__Band_gap_GGA" ]	null	data/MD/9649/MD_3350581822568755326329649.json	data/MD/9233/MD_2577581597301590249589233.json	null	{"ICSD_number": "413383", "Magnetic_ordering": "NM", "SNUMAT_id": "SM-16535", "Space_group_rlx": 62, "Structure_rlx": "Primitive Cell \n 1.00000000000000 \n 6.6894200279263369 0.0000000000000000 0.0000000000000000\n 0.0000000000000000 6.6625887410195856 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 9.4192854907062333\n Ca Ge O \n 12 4 4\nSelective dynamics\nDirect\n 0.5406160680707970 0.0001948237212872 0.2500000000000000 T T T\n 0.9593839319292030 0.5001948237212872 0.2500000000000000 T T T\n 0.4593839319292030 0.9998051762787128 0.7500000000000000 T T T\n 0.0406160680707970 0.4998051762787128 0.7500000000000000 T T T\n 0.7501651236491895 0.7501002753746988 0.9794725554745654 T T T\n 0.7498348763508105 0.2501002753746988 0.5205274445254346 T T T\n 0.2498348763508105 0.2498997246253012 0.4794725554745654 T T T\n 0.2501651236491895 0.7498997246253012 0.0205274445254346 T T T\n 0.2498348763508105 0.2498997246253012 0.0205274445254346 T T T\n 0.2501651236491895 0.7498997246253012 0.4794725554745654 T T T\n 0.7501651236491895 0.7501002753746988 0.5205274445254346 T T T\n 0.7498348763508105 0.2501002753746988 0.9794725554745654 T T T\n 0.4988600223673387 0.5000681901155204 0.2500000000000000 T T T\n 0.0011399776326613 0.0000681901155204 0.2500000000000000 T T T\n 0.5011399776326613 0.4999318098844796 0.7500000000000000 T T T\n 0.9988600223673387 0.9999318098844725 0.7500000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.0000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T\n 0.5000000000000000 0.0000000000000000 0.0000000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "257758159730159024958923333016661624699679920073148503592331416233154007951363611826707153495308273313644613800571556227498929440584179007425758935318825", "id": "MD_2577581597301590249589233"}	{"fundamental_or_optical": "optical", "keys": {"band-gap": "Band_gap_GGA_optical"}, "spin-orbit-coupling": "False", "hash": "3350581822568755326329649868340205509652961976012890162090295902815878829181156140446741418655858551245467907012787737217481142971852172626498052459658820", "id": "MD_3350581822568755326329649"}
PO_1001531272561186938470501	10015312725611869384705017348020185918614606249008455022860695382222739787158136099790187219401455845147091644134856169729680197704846716818475362205540718	2025-04-16T16:04:01	DS_1nbddfnjxbjc_0	1	VASP	DFT-PBE	null	null	null	null	1.009932	direct	null	null	null	null	null	null	CO_5174620135100149369469385	5174620135100149369469385594704947176734444099837781537570432475489251034339696000525031401592374007232822185747138965518060018364873162424527845119073518	6806579957459523913145732446197233409055275705392492560949730877327059894504435631099370636333690002381916723625413572154080471378274315612333475905734048	[ [ 4.241067272350402, 0, 0 ], [ -2.120533636175201, 3.6728719970143597, 0 ], [ 0, 0, 6.332180925211534 ] ]	[ [ 0, 0, 3.166090462605767 ], [ 0, 0, 0 ], [ -2.1097191171874103e-12, 2.4485813313441245, 1.5830452313028835 ], [ 2.1205336361773104, 1.2242906656702353, 4.74913569390865 ] ]	[ true, true, true ]	Te2V2	TeV	AB	[ "Te", "V" ]	[ 0.5, 0.5 ]	[ 23, 23, 52, 52 ]	4	2	[ 0, 0, 0 ]	[ "snumat__snumatid_SM-5972__10471__Band_gap_GGA" ]	null	data/MD/5750/MD_3594208559504778576845750.json	data/MD/7748/MD_9980684438821744524847748.json	null	{"ICSD_number": "52509", "Magnetic_ordering": "AFM", "SNUMAT_id": "SM-5972", "Space_group_rlx": 194, "Structure_rlx": "Primitive cell \n 1.00000000000000 \n 4.2410672723504019 0.0000000000000000 0.0000000000000000\n -2.1205336361752010 3.6728719970143597 0.0000000000000000\n 0.0000000000000000 0.0000000000000000 6.3321809252115342\n V Te\n 2 2\nSelective dynamics\nDirect\n 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T\n 0.0000000000000000 0.0000000000000000 0.0000000000000000 T T T\n 0.3333333333330017 0.6666666666669983 0.2500000000000000 T T T\n 0.6666666666669983 0.3333333333330017 0.7500000000000000 T T T\n \n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n 0.00000000E+00 0.00000000E+00 0.00000000E+00\n", "hash": "9980684438821744524847748181086427896478370818908074443837292741942731861424560160887954668492737202901650485782937340103542757510441176999892156346173431", "id": "MD_9980684438821744524847748"}	{"fundamental_or_optical": "fundamental", "keys": {"band-gap": "Band_gap_GGA"}, "spin-orbit-coupling": "False", "hash": "359420855950477857684575081490003698843808186706237622096164600061533231412264531740903131548693588097046644553748128461362082849427677607975147593284625", "id": "MD_3594208559504778576845750"}
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Cite this dataset
Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. JARVIS SNUMAT. ColabFit, 2023. https://doi.org/10.60732/d2b06d5a

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Dataset Name

JARVIS SNUMAT

Description

The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for >10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.

Dataset authors

Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoon, Hyungmin An, Dongheon Lee, Wonseok Jeong, Dongsun Yoo, Youngho Kang, Yong Youn, Seungwu Han

Publication

https://doi.org/10.1038/s41597-020-00723-8

Original data link

https://ndownloader.figshare.com/files/38521736

License

CC-BY-4.0

Number of unique molecular configurations

10481

Number of atoms

216749

Elements included

Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, F, Fe, Ga, Ge, H, He, Hf, Hg, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ne, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Th, Ti, Tl, V, W, Xe, Y, Zn, Zr

Properties included

electronic band gap

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).