property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_5232057435048817843185304 | 5232057435048817843185304194702940447495074149306728130180401180826626556627595978989977180065415546577743962412757815914592470199243449910057816381141389 | 2025-04-16T17:56:28 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -343.711326 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.019245944304569395,
0,
0
],
[
0,
-0.019245944304569395,
0
],
[
0,
0,
-0.06760710099858673
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2002687878213554069480561 | 2002687878213554069480561393361347280665433385652876001222369441436847858923733302764652727460716682650822547777267429946358378210063296285986069146074632 | 5437444959329229954778823285236653158236134375409424837044099182636868360539587830660424759454418755043763524263114320039831774873752888826697741150624296 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
11.780001
]
] | [
[
0,
0,
0
],
[
0,
0,
5.8900005
],
[
0,
5.468728,
0
],
[
0,
5.468728,
5.8900005
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.8900005
],
[
5.468728,
5.468728,
0
],
[
5.468728,
5.468728,
5.8900005
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1351"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3546/MD_9666206064755829241583546.json | null | {"jid": "Si-185", "hash": "9666206064755829241583546280416229595164361877835449500965520728594328098509398365500885695597636055760766549239466540670395669524923852011380728072563538", "id": "MD_9666206064755829241583546"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5235589207198186505973196 | 5235589207198186505973196581356997263907830944619575283152177236264875904211846766986733476754606067024583841258910805588401236810562070173992217803673143 | 2025-04-16T21:44:51 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -98.154865 | [
[
0.07192432,
-0.16218966,
-0.08728831
],
[
0.0998725,
-0.18557038,
-0.39586773
],
[
-0.02887968,
0.31933058,
0.0982189
],
[
-0.0695208,
-0.1825957,
0.09903985
],
[
-0.13229398,
-0.36972557,
0.04776604
],
[
-0.48580871,
0.120551... | [
[
0.002848483388629909,
0.0004875623260623727,
0.0014983622085318598
],
[
0.0004875623260623727,
0.002369744072350903,
0.00041020429425055313
],
[
0.0014983622085318598,
0.00041020429425055313,
0.0013503236983446563
]
] | false | null | null | null | null | null | 0.573202 | 0.29662 | null | CO_3048050337280762909931504 | 3048050337280762909931504336927242067766491440144938612283363339405934586523455975839149612093877075447513151132928331139384591687799403254733332173983527 | 9772322860088969530647290038159107839804560927414126949710175868158371177505027696514441955349972545925715203220740231199618548782065937889786242684113515 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
10.250524607138999,
0.039415249134,
10.147843462551
],
[
10.273213562495998,
0.088668889875,
3.6971380322279996
],
[
0.16560778515899996,
9.733489884995999,
7.0081834466999995
],
[
10.150660306125,
3.4908916242659997,
10.159172519553
],
[
10.2577... | [
true,
true,
true
] | Li53 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1676",
"mlearn_Li_1677"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/4292/MD_7382632811469015936314292.json | null | {"jid": "Li-244a", "hash": "7382632811469015936314292597671983883805069235605694883627198770247547230296824951624480825745300210969661075458786440451064218848121840702371375956103882", "id": "MD_7382632811469015936314292"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5253957111949866475966893 | 525395711194986647596689301807015391902909456074305785963779204516685131754391901730186153031534915299483578542563637736810326687317168144374914316424315 | 2025-04-16T21:52:07 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -425.776082 | [
[
-0.17825998,
-0.58205583,
0.3244762
],
[
0.18433525,
0.03589039,
-0.81814054
],
[
-0.09991316,
1.48620194,
-2.00783296
],
[
-0.08278162,
-0.45039104,
-1.18505557
],
[
-0.51456523,
1.21072623,
-0.42112622
],
[
0.18127378,
1.489... | [
[
0.029552318324529134,
-0.0034134227518993893,
-0.0005272993495424747
],
[
-0.0034134227518993893,
0.029795030104835748,
0.002896509679240478
],
[
-0.0005272993495424747,
0.002896509679240478,
0.027989376288369817
]
] | false | null | null | null | null | null | 3.28134 | 1.450537 | null | CO_1867066413279133462292818 | 1867066413279133462292818744675643962425915631088713159482228145122432789566895990958336928478448329112496370795994246836633164045145373896366024132998299 | 7469247352785228409479337510195867619437445744394818071888261626485103799189387801144932654544575453817319290970209794841834994844960716182463004030130691 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
0.071973745742,
0.206154301824,
10.78230690607
],
[
0.23561786121500003,
0.18552359772,
3.719380223859
],
[
10.740066736833,
10.693883469024,
7.579514273571
],
[
10.862890673537,
3.7214037182879998,
0.038607057768999996
],
[
0.17712229391500003,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_464"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4948/MD_1153061213502216873864948.json | null | {"jid": "Cu-140", "hash": "11530612135022168738649483765485786681087625591974363671309733564433276840149359966566054902590570369147557890557868061642088937378121836585884421302096821", "id": "MD_1153061213502216873864948"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5271867237033043052488777 | 5271867237033043052488777466956753806344054197049405122969959413147781021530100687959753947271471620940030607375142883250800463600830608178363840869023332 | 2025-04-16T21:37:22 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -99.337899 | [
[
-0.04951617,
-0.24826999,
-0.0338781
],
[
-0.15324907,
0.16312234,
-0.13350488
],
[
0.19315091,
0.3305313,
-0.07277619
],
[
-0.03218942,
-0.11098366,
-0.29821306
],
[
0.01557133,
-0.11297197,
0.07673047
],
[
-0.20106351,
0.471... | [
[
0.013766111278659848,
0.0007533576288220421,
-0.0005197224632975995
],
[
0.0007533576288220421,
0.01371415427908858,
0.0009978013155639226
],
[
-0.0005197224632975995,
0.0009978013155639226,
0.015763816524415983
]
] | false | null | null | null | null | null | 0.62567 | 0.361718 | null | CO_7699792090900442821093552 | 7699792090900442821093552685061610866455084925851526120844845390806011658750284183841903079913397063898788561494472734579845051199801376367552546559478881 | 5762402555215668610061465014483121680819340537098116347410612343716824838599756805017844895694156537084165946358208297265495078486532229216179308216143764 | [
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] | [
[
0.115048394606,
0.139247168314,
9.896355508302
],
[
0.040913595251999994,
9.91663364394,
3.3241551717299997
],
[
9.866022673005999,
9.601563228102,
6.772946931421999
],
[
9.768453376225999,
3.3627163841399996,
0.303298575962
],
[
9.83017116741399... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1605"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7610/MD_2931786863462564339717610.json | null | {"jid": "Li-175", "hash": "2931786863462564339717610757138849690528119099534987388111713687014752481611068260349241679111945652971536685288457580583892335772615846407308020819670145", "id": "MD_2931786863462564339717610"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5274752679292407130505623 | 5274752679292407130505623178470081439154428562371380449227078644580160159101678846478968937872720569072913956602693474007206491408392409634459610213309101 | 2025-04-16T17:25:18 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -277.95863 | [
[
0.01541485,
-0.59840399,
-0.27924831
],
[
0.40074097,
0.21060614,
0.69100016
],
[
0.74916602,
-0.8819789,
-0.00377716
],
[
0.28592689,
-0.28759449,
-0.3897883
],
[
0.85597334,
-0.14213129,
0.60817479
],
[
0.98038195,
-0.300849... | [
[
-0.0016073814875129653,
0.0032055497897825777,
-0.000398477216376568
],
[
0.0032055497897825777,
0.00018936172583052088,
0.0005292439541257348
],
[
-0.000398477216376568,
0.0005292439541257348,
0.0005498667491228942
]
] | false | null | null | null | null | null | 1.629706 | 0.834412 | null | CO_9524534303690419292514866 | 9524534303690419292514866201358678745920460719997666060647154656172463446225253190943440014753844955876177274851735669366999390711682952244093086253155086 | 3414326458240128260152135183814333239436197321233633933549584986155444965904873172680307680450882860617886023989479955237246402839051827427741218000615009 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.4553165124500005,
4.3457583170500005,
4.33475162625
],
[
4.280539049400001,
4.296771606,
10.0371077077
],
[
4.3210973176000005,
10.3910098142,
4.3825359257
],
[
4.1831668331000005,
10.01468966835,
10.1389427209
],
[
10.01008813165,
4.484717... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_916"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0352/MD_1231091312395439167670352.json | null | {"jid": "Ge-28", "hash": "12310913123954391676703526099012674613857503979546891175663991594921697827759787759795977423559198129458601397614198498448875507701554991952545568072218181", "id": "MD_1231091312395439167670352"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5280638778428748887135946 | 5280638778428748887135946932128142714297456812101372669035906445087878039212127210179147338010965333711243202604992747191835877060845578066487402779880025 | 2025-04-17T17:35:57 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -278.002035 | [
[
0.03118755,
-0.41924415,
0.25398613
],
[
-0.79819569,
0.04308691,
0.18682389
],
[
0.27096292,
-0.53579244,
0.38068467
],
[
0.54818744,
0.07539738,
0.50389436
],
[
-0.2275801,
-0.00707448,
-0.26801822
],
[
0.53665556,
-0.796950... | [
[
-0.00018480236582915443,
0.002423760882280876,
-0.0004907778392168635
],
[
0.002423760882280876,
-0.000011770518777501313,
-0.0006843360873987358
],
[
-0.0004907778392168635,
-0.0006843360873987358,
-0.001463593881946127
]
] | false | null | null | null | null | null | 1.63546 | 0.762335 | null | CO_9230987554048097405183325 | 9230987554048097405183325579409914434748599548322605780487777339608786567431471919352354020874187671738612585382099472309980585520615758465301153495765704 | 11383898294230260870941534324607732710259238239956660726499424648066258757613669171438093493095047685605640405745483678489386559866495071081750963364620138 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.32691282755,
4.19728360775,
4.20970081985
],
[
4.42564931855,
4.4323666372,
10.12727701605
],
[
4.28584584675,
10.1156113112,
4.36293892895
],
[
4.20704164035,
10.08681124105,
9.933295652350001
],
[
10.3159747057,
4.32402241505,
4.25466... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_890"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5193/MD_8229790205208886990635193.json | null | {"jid": "Ge-2", "hash": "8229790205208886990635193827655865729660909854428726047993757022203708492006146443814985827889311308216536989880277827951083985105843903220461349109687015", "id": "MD_8229790205208886990635193"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1088960866022108873641522 | 10889608660221088736415229963812000921691523796671233752482030247229767231388129285974577094224659491093266584544855208950706553565254931721566967633470650 | 2025-04-16T22:04:30 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -604.275485 | [
[
-1.72325085,
0.13187139,
0.50212566
],
[
0.55933021,
1.78368063,
-0.02991667
],
[
1.43511362,
-0.88642526,
0.3491022
],
[
-1.01190281,
0.73404551,
-0.17412992
],
[
-0.97046834,
0.20892037,
0.44234623
],
[
1.40328872,
1.2703533... | [
[
0.028739004172342,
-0.0016785820458777724,
-0.0023880995392939392
],
[
-0.0016785820458777724,
0.029246272247190192,
0.0024794253257898993
],
[
-0.0023880995392939392,
0.0024794253257898993,
0.02447792368884878
]
] | false | null | null | null | null | null | 4.03259 | 1.432913 | null | CO_1215602314306488583446036 | 12156023143064885834460362763445588464092063892538416520790501247304336857382277268140356171612889887334393943567317925424472048594429109060083725256737825 | 13375362541265621028440835504500990479680725255390562453040890045068475414307331427977332385528880832407847580334769912808329246107693079973291340565224153 | [
[
10.524109,
0,
0
],
[
0,
10.524109,
0
],
[
0,
0,
10.524109
]
] | [
[
0.09844251558599999,
0.015123144632999998,
3.49579328653
],
[
0.003978113202,
10.364279356617,
7.007698983938999
],
[
10.419720362828999,
3.608864313626,
10.394694031627
],
[
0.030982976896,
3.503981043332,
3.539605152297
],
[
10.474519398392,
... | [
true,
true,
true
] | Ni107 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 107 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_25"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7158/MD_9074744967643338525577158.json | null | {"jid": "Ni-26", "hash": "907474496764333852557715839109711832385176708578121907110683515142676333336111070676554654956307136822478167902129914782531926052965176360166656325297616", "id": "MD_9074744967643338525577158"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5290510799644877679865897 | 5290510799644877679865897167189940308743422440827789955120025228382676136811424176960817719255693313361573368435318508573617425206200542445244469331150889 | 2025-04-16T20:26:39 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -426.117284 | [
[
-0.62524559,
-0.48105361,
-0.58116319
],
[
2.82207839,
-2.0068975,
1.94055095
],
[
0.18585693,
-0.62609225,
0.15065224
],
[
0.53770927,
1.9255844,
-0.8780041
],
[
-0.77946529,
-0.40578233,
1.06479371
],
[
-0.60497621,
-0.70313... | [
[
0.025606990376325932,
0.0005651795615066811,
0.0026822247898326095
],
[
0.0005651795615066811,
0.03310290376944689,
0.004321639362421035
],
[
0.0026822247898326095,
0.004321639362421035,
0.025962224388987917
]
] | false | null | null | null | null | null | 3.969572 | 1.486275 | null | CO_1051726641635081549512644 | 10517266416350815495126443430411037802958529930698096476949896941257139153976710347351704338746254575277783620921611616979413325128901525320791485405693525 | 8661128219110025705387745922398687358475157784578949815414909374783326898220159249774844300859947172089207804303486867117255045821691514047514803146665377 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
10.803430454931002,
10.878043323743999,
10.856820581549
],
[
10.804836415361,
0.21405310127999996,
3.534766971523
],
[
0.086097232567,
10.835832750407999,
7.348685255383
],
[
10.635497452404001,
3.214004042736,
10.90016301128
],
[
0.089696336503,... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_374"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7764/MD_1102367924529390628517764.json | null | {"jid": "Cu-50", "hash": "11023679245293906285177643647732533831309779566381466724576523365492797614525032219000372627590653884270012824296446729697924837832374204098855133518016496", "id": "MD_1102367924529390628517764"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5263282968144758347364456 | 5263282968144758347364456317525705424057468546526910314259094064709014625794502230552621989797439847917414216922814898572683936764732923851039356681075718 | 2025-04-16T18:29:46 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -568.070998 | [
[
-1.08681761,
0.31957424,
0.81021729
],
[
0.73200059,
0.803229,
-0.28331738
],
[
0.13564447,
0.31204388,
0.15637334
],
[
-2.23159142,
0.77724277,
-0.01881128
],
[
-0.79973815,
-0.06769816,
-0.42687652
],
[
0.33300333,
0.2093005... | [
[
0.034654300455511926,
-0.002405302854859883,
0.000965779914593546
],
[
-0.002405302854859883,
0.03481435147402695,
-0.0023080414181512444
],
[
0.000965779914593546,
-0.0023080414181512444,
0.035214763008979744
]
] | false | null | null | null | null | null | 2.85656 | 1.425891 | null | CO_9347820693378403944853924 | 9347820693378403944853924459448180670025162439404348319601326117971687312866943336355576869061262432077463793438296940617098583812206785817110832407793113 | 12968119756137304991821436449091819053409717754980731936398907029479952000920981511975502484850537125071866468741321128758617055968296805825330023568359715 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
0.072406827102,
9.394100682711999,
3.026722554364
],
[
9.403031047057,
9.393306872548,
6.313115533566
],
[
0.010829838666,
3.1157048937,
0.000481956171
],
[
0.18266138880899999,
3.0578701531799997,
3.097551211259
],
[
0.043546157567999996,
3.... | [
true,
true,
true
] | Mo53 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_650"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0360/MD_5588203261266699462380360.json | null | {"jid": "Mo-2", "hash": "5588203261266699462380360167359246994829978843111446928518043038111458007733112938354067673314231742528870988044220526660814436174036070468576656146093987", "id": "MD_5588203261266699462380360"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5268287192831364592515373 | 5268287192831364592515373035185781179937251505882795559498267424984149282307061231438211524183284057753138505106329673688658294026730143524157605404738346 | 2025-04-16T15:44:14 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -438.400332 | [
[
0.68196395,
0.96036756,
-0.23153911
],
[
-0.13815759,
-0.20788507,
0.65935317
],
[
-0.88495968,
-0.07075326,
-0.61201174
],
[
-0.33477648,
0.02648771,
0.04194678
],
[
-0.2652693,
0.37677812,
0.65741721
],
[
0.60655232,
0.42407... | [
[
-0.0029662048168116674,
0.002177529109280085,
-0.0016424586876608105
],
[
0.002177529109280085,
-0.003350791373624818,
0.0005408234827239841
],
[
-0.0016424586876608105,
0.0005408234827239841,
-0.0044263159179410245
]
] | false | null | null | null | null | null | 1.73948 | 0.70479 | null | CO_4163475351398603069249979 | 4163475351398603069249979839263665700842540157626391291708514909768341223315848347053572493184169440273423452699176733174260855537710421428980905070492976 | 7399561327658598513025445886851628447328358940772220435448314031780860457311700638625648415875972756013397540062653177640564173025308696361496346199819382 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
10.849512056472001,
10.726613301023999,
10.863264629674001
],
[
0.033160791142000004,
10.902983455727998,
3.5195465746359997
],
[
0.169761722759,
0.03253345300799999,
7.365966906203001
],
[
0.086018515509,
3.585182157504,
10.805267639721
],
[
10.... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_424"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7664/MD_6268916953329230860097664.json | null | {"jid": "Cu-100", "hash": "6268916953329230860097664873959541862747325398813013608734342660067986709040409365804949535116998452029657318974970190096013170210559379734249089906908870", "id": "MD_6268916953329230860097664"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1090633561801273070581456 | 10906335618012730705814562965393149650565151141852066764066072626984318868402528285487337563075991856465428394734030341831341567639124006168490724149498869 | 2025-04-16T17:47:45 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -297.992707 | [
[
-0.47815573,
0.09382338,
0.83220536
],
[
0.47535527,
0.69319814,
-0.90131179
],
[
-0.51733029,
1.24984696,
0.67261829
],
[
-0.28653255,
-0.4393879,
1.33069855
],
[
-0.4590419,
-0.42788271,
0.14429453
],
[
0.89447811,
2.3158399... | [
[
-0.0032803966814692895,
-0.008481002433561414,
-0.0016319623979373947
],
[
-0.008481002433561414,
0.008406609786425864,
0.006147789789294123
],
[
-0.0016319623979373947,
0.006147789789294123,
-0.0021614326941500708
]
] | false | null | null | null | null | null | 4.736911 | 1.580215 | null | CO_6931239263244993712992581 | 6931239263244993712992581660223028292077571088578455035590844773093313591450067784117425619846568458617275473267917537703670115928351764592019029532444851 | 4305866388766862631651301579720241573693786618791680932992421615319955147150770414032815833272714762465348537121078492961204783503524904979093631490131203 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
5.979015009679999,
9.7898434292,
3.6851679875359995
],
[
1.1256720340639998,
1.8784205683519999,
9.379852891039999
],
[
1.7616960379199997,
6.617499941135999,
0.827396671488
],
[
7.999425631824,
1.718755585664,
8.211010718144
],
[
5.8699029486239... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1314"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1021/MD_1271593457170935072151021.json | null | {"jid": "Si-148", "hash": "12715934571709350721510215758805034365853186679231316364740492870118473561972074263422622924041591208062794598292949675378615272160164245597485869450300938", "id": "MD_1271593457170935072151021"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1092059067983374555853205 | 10920590679833745558532054804348444990427696847885803238817564041706968059416387005825455040785451629722066672443604575771564603602291985983076606607576157 | 2025-04-16T21:27:46 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -584.165244 | [
[
-0.00761523,
-0.18064822,
-0.14840546
],
[
0.10842922,
-0.04380485,
-0.16328137
],
[
0.11686718,
0.03890692,
0.14969355
],
[
-0.15418567,
-0.02083177,
0.0419695
],
[
0.02534722,
0.0487744,
-0.11731483
],
[
-0.21422838,
-0.0496... | [
[
-0.1007170544776932,
0.000029297643836896016,
-0.00005723463868434948
],
[
0.000029297643836896016,
-0.03517102251302555,
0.00003792340944886668
],
[
-0.00005723463868434948,
0.00003792340944886668,
-0.035027817327641285
]
] | false | null | null | null | null | null | 0.326203 | 0.193117 | null | CO_6376570453083023216733682 | 6376570453083023216733682419932828360174826805135015168949086489229681508880189832875552895918807066299005121333071954775108399832495534692890262524778075 | 12352850455246596525373558784900048861797587366145626536446811728018282260904926630819482714089898974054541025303680247152940600542605725998356532237252135 | [
[
9.882981,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] | [
[
9.882615329703,
0.01439684199,
0.01634492952
],
[
9.868917518037,
0.002024110458,
3.1797064779299995
],
[
9.868482666873,
9.499739557085999,
6.329830534002
],
[
0.012156066629999998,
3.170289137724,
9.49968253989
],
[
9.881360191115999,
3.165... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_881",
"mlearn_Mo_882"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2876/MD_1095466217195221120002876.json | null | {"jid": "Mo-214a", "hash": "10954662171952211200028764010174490479049245660992802795415807270323027531408741268916496206183710398498245436450939882919113567984179984418232836138077252", "id": "MD_1095466217195221120002876"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1090558407622290078566938 | 10905584076222900785669385581929061532622575852168224205961965716504392483371975788888251085685647605861208630861244335367793745256998453740135145555027689 | 2025-04-16T17:18:55 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -93.496163 | [
[
0,
0.00875012,
0.03964948
],
[
0,
0.02947943,
-0.01912151
],
[
0,
0.03777071,
0.01482534
],
[
0,
-0.02252187,
0.00367554
],
[
0,
-0.01497855,
0.01116453
],
[
0,
-0.02214156,
-0.01283397
],
[
0,
-0.03283927,
... | [
[
-0.013335077664116669,
-0.000050400335987726334,
0
],
[
-0.000050400335987726334,
-0.008803725417586622,
0
],
[
0,
0,
-0.0072999801508525424
]
] | false | null | null | null | null | null | 0.071562 | 0.034023 | null | CO_7859919460980218398312931 | 7859919460980218398312931558329460058264738982687100440660382094941622116893662528406446445474993114188562909082768236615359166343326277735769073757316527 | 6215680924092313373163514830991239837451252503542798788974232211216536264911941321085208006090033322298413094980679626054363144797789743559748421968440684 | [
[
2.555958,
0,
0
],
[
0,
10.519795,
-0.619823
],
[
0,
0,
21.079847
]
] | [
[
0,
7.629554962315001,
7.231375041573
],
[
0,
3.253825192475,
6.6018987381450005
],
[
0,
9.439738167145,
5.363624880903001
],
[
1.277979,
5.430644292645,
6.840030064754
],
[
1.277979,
1.088893460655,
6.294009432774
],
[
1.277979,
... | [
true,
true,
true
] | Cu24 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_367"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2120/MD_5632337886993047983442120.json | null | {"jid": "Cu-43", "hash": "5632337886993047983442120469855904360805301737811621553813962927385813423008511448117185891798043955055172966476625321054208392126530586364141318753260942", "id": "MD_5632337886993047983442120"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1035650137605894732529025 | 10356501376058947325290250372000167897536493739769058482718816524387694226646742972761037581800989840685224796950056211042499485940443439133949170560114710 | 2025-04-16T18:57:04 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -99.287049 | [
[
-0.19312272,
0.0334313,
0.34196022
],
[
0.07380853,
-0.18983218,
0.03049661
],
[
0.1532221,
0.04745583,
-0.17511232
],
[
0.65022279,
0.09277562,
-0.4573088
],
[
0.34235054,
-0.14419137,
0.31192169
],
[
-0.06212894,
-0.08318069... | [
[
0.014922656915354236,
-0.0004466067852386428,
0.0001149896195015056
],
[
-0.0004466067852386428,
0.013981544842924225,
-0.0006496612711027272
],
[
0.0001149896195015056,
-0.0006496612711027272,
0.01401729467178604
]
] | false | null | null | null | null | null | 0.965032 | 0.361802 | null | CO_2883325678163620664447206 | 2883325678163620664447206083900445756804822313849781348723648537083922477536922994911405296446726381637596445218439658166603541163621721795509956671352690 | 11337724993770743729305686467808499163938811597817177180799409533428060678844774496163465085687000159687440657616650530244035798360830370715142670764351513 | [
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] | [
[
9.904047899452,
9.765634487082,
9.472728083422
],
[
9.62878932994,
0.159634486278,
3.21601504066
],
[
9.74268634729,
9.82367978185,
6.6506925033
],
[
0.08900344702199998,
3.2254444233600004,
0.243943093282
],
[
9.812136232292,
3.207885920206,... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1511"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/0225/MD_1280821632464173064280225.json | null | {"jid": "Li-81", "hash": "12808216324641730642802253227116050493432583421449454346770931202722947480428240375719272788362646288642127905915185572127690952801346718064986627114002743", "id": "MD_1280821632464173064280225"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5316982983166391582477395 | 5316982983166391582477395846323961533509603517383165567052905233916560811107889251142279641225062498549435308073039442735538569494466828255501426405368020 | 2025-04-16T21:37:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -427.574657 | [
[
0.3801641,
-0.73100362,
-1.09081685
],
[
-0.27294503,
0.36822887,
-0.2334274
],
[
0.15670148,
0.63514351,
0.2789761
],
[
-0.05936558,
-0.68989576,
-0.18370594
],
[
1.58464803,
-0.76554342,
-0.40243988
],
[
-0.70077187,
0.99230... | [
[
0.016105474992585786,
-0.0005876062400223485,
-0.005073931940125836
],
[
-0.0005876062400223485,
0.01989038050879041,
-0.003351654967552002
],
[
-0.005073931940125836,
-0.003351654967552002,
0.018162093125207588
]
] | false | null | null | null | null | null | 2.446102 | 1.057492 | null | CO_9679059429120644675936223 | 967905942912064467593622354441366583089948240359278603922435900751816787152429021715048638169275423699754642898820161356772881094802377733605342014949372 | 8176388886663023174885091687404015029770850323921707420442423174012571062095929055823384773924450109998767619657415057820889589787664788333950669476702309 | [
[
10.863788,
0,
0
],
[
0,
10.863788,
0
],
[
0,
0,
10.863788
]
] | [
[
0.028669536532,
0.14926844712,
3.680564464096
],
[
10.850870956068,
10.687284036364,
7.308298327148
],
[
0.050875119203999994,
3.588971867468,
10.808904143024
],
[
0.005225482028,
3.617760905668,
3.632503065984
],
[
10.529465788088,
3.8216959... | [
true,
true,
true
] | Cu107 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 107 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_327"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3822/MD_7399918990796985739703822.json | null | {"jid": "Cu-3", "hash": "7399918990796985739703822505001055135087832909666095699735267321370113919876356361836327966388935661860885799439572529140018212301284408467302750483275548", "id": "MD_7399918990796985739703822"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5322232601913648313542311 | 5322232601913648313542311357639192749853141131298315805868677602900202759868663170275462410129750010429952983440391027804525105354973672922540632210849645 | 2025-04-16T16:08:30 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -246.920152 | [
[
0.26154495,
-1.40916988,
-0.0270333
],
[
-0.36426256,
-0.72500901,
1.21157673
],
[
-0.25082449,
-0.41930833,
-0.12825148
],
[
0.62520446,
0.09701816,
-0.97572193
],
[
-1.31645616,
0.9517897,
0.79439754
],
[
1.08247378,
0.80641... | [
[
0.016584277441729602,
-0.003946995117705815,
-0.006897086018195878
],
[
-0.003946995117705815,
-0.0010862997171503853,
0.0006163519846562975
],
[
-0.006897086018195878,
0.0006163519846562975,
0.0027906124905052667
]
] | false | null | null | null | null | null | 6.037226 | 1.386355 | null | CO_1192045795459694219330457 | 1192045795459694219330457210082542151738573042198071428648125055764078401013200077628333086842665997445360590874649116154493702373504938567356513952078669 | 10295529058161078807517251673738660796046222315623880531660973526287417059800506921563889913699415205119283595996730780128123419670415196818135226319000230 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
2.4599029006,
6.498306314050001,
7.24391712255
],
[
0.32096296565000004,
10.35927308495,
3.3813085973500003
],
[
4.8335790155,
8.50094595715,
1.9901068145
],
[
11.1352332247,
2.2621986856,
8.54656822805
],
[
9.65889145125,
10.33168698805,
... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_927"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2323/MD_7341035391379684966442323.json | null | {"jid": "Ge-39", "hash": "7341035391379684966442323272891689360335344922225274762786854169572945965678381154045355461735073885114372420728107348824137655073269694477487653121809916", "id": "MD_7341035391379684966442323"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5301083383413729589236549 | 5301083383413729589236549082973910911392488859427020567445933905996207173435964946310134564671342720151964820033604291575820678746240606736444183985236878 | 2025-04-16T21:21:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -98.171162 | [
[
-0.00498182,
0.10392718,
-0.09003184
],
[
0.06195088,
0.06801474,
-0.40529558
],
[
0.30235463,
0.26486279,
-0.02368242
],
[
-0.2020189,
0.07689217,
0.15288048
],
[
0.25910058,
0.1269999,
-0.03653805
],
[
-0.178307,
-0.01824933... | [
[
0.0014421602649814427,
-0.0002980234786858775,
-0.0005069963632314164
],
[
-0.0002980234786858775,
0.0019227786999299597,
-0.0008127342847817944
],
[
-0.0005069963632314164,
-0.0008127342847817944,
0.0023890620985898238
]
] | false | null | null | null | null | null | 0.673559 | 0.301084 | null | CO_1113074525536000032464919 | 11130745255360000324649194827880305339234238828823618127390839034199270810628666150363969935914406814257444252534759423955658126090799702363538169774439691 | 12337045044518790091589618359651426521890061682945052458259307532691579722983356333495063700245809039335890159589619586464000141159387936228820104134297954 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
0.173235879801,
9.875175060678,
0.108160624971
],
[
10.215910328622,
9.89143873416,
3.3757916948699997
],
[
9.904546309185,
0.076784688519,
7.275598538112
],
[
10.085142991902,
3.5579304452369995,
9.753104985503999
],
[
9.956596232597999,
3.2... | [
true,
true,
true
] | Li53 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1453"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3539/MD_8810448467973909365303539.json | null | {"jid": "Li-23", "hash": "881044846797390936530353904048821997905476868002246917584561074305823825420303605686568901712711731558869958374364455894145866834838934805317678508552001", "id": "MD_8810448467973909365303539"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5301129830197069800069932 | 5301129830197069800069932270755743092492991206853908428184846922549673350078255272276574028886313890477570752538762145963628580158894036959920926245659928 | 2025-04-16T21:21:36 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -281.703262 | [
[
1.64970256,
-0.86572638,
-0.51109581
],
[
1.26522767,
-0.36910544,
-0.39865286
],
[
0.967085,
-0.68388415,
-0.58249881
],
[
-0.22133153,
-0.15183801,
-1.23127357
],
[
0.22460873,
0.04823106,
0.46783071
],
[
0.34956868,
-0.1358... | [
[
0.0019411483787892757,
0.006117780419930092,
0.00005142885555205326
],
[
0.006117780419930092,
0.0048536899234723875,
-0.0004539661174414261
],
[
0.00005142885555205326,
-0.0004539661174414261,
0.004482898662204721
]
] | false | null | null | null | null | null | 2.02758 | 1.139317 | null | CO_4701010033209257146547933 | 4701010033209257146547933150300611753014730979911471521854587384250731305335172985070711281100403680555468856918595486244567206273500414497423969783454882 | 4911279858737850362248966034950262318113778250625938122245311090302047622047872561730610069533116640097030335532820247142953481309904569321914546616618559 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.2143486031499995,
4.414966353950001,
4.4006414696
],
[
4.3167732605,
4.3409602323000005,
10.02460956405
],
[
4.1443659357,
10.13143921005,
4.46898238275
],
[
4.3632279702000005,
10.30454023385,
10.2950943658
],
[
9.92249707125,
4.4015317166... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1042"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9837/MD_6784454607196408206389837.json | null | {"jid": "Ge-154", "hash": "6784454607196408206389837065097323907269951602080842000996151869339262987144069185138691422012353285918617016643164828281750378235302547283872479311793736", "id": "MD_6784454607196408206389837"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5304582093077206513521831 | 5304582093077206513521831368683064616554822652306161650464678083677031628250204133945056508737744456942839074875617457618360689696407853976553468376518388 | 2025-04-16T21:52:07 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -343.711326 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.06760723771884414,
0,
0
],
[
0,
-0.019245959877134667,
0
],
[
0,
0,
-0.019245959877134667
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9865164526865148321110822 | 9865164526865148321110822243068191808920620464966797838934323296812338140941859320031805199295932081308382076174496588514180033905178175553256393430884184 | 3090831695868407603042774333711863168728416831239879583246692069677690429164888655215688266786260981373512777083619133210926294629955382841332079613813970 | [
[
11.780001,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
0,
5.468728,
0
],
[
0,
5.468728,
5.468728
],
[
5.8900005,
0,
0
],
[
5.8900005,
0,
5.468728
],
[
5.8900005,
5.468728,
0
],
[
5.8900005,
5.468728,
5.468728
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1333"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5778/MD_1093609579296092389925778.json | null | {"jid": "Si-167", "hash": "10936095792960923899257784023690372823843131779032343314717748261017209022150300577311984177256016214472908499444177706913473894410423015025681271208656584", "id": "MD_1093609579296092389925778"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5324881414871212856095763 | 5324881414871212856095763805487501859349059116188191185658296915364943369914206788026721622961330392536017194145700191304747189783675677450544847985938421 | 2025-04-16T20:11:48 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -604.864286 | [
[
0.3856856,
-0.22894115,
0.50884658
],
[
-0.90724854,
-0.11779219,
-0.65108269
],
[
1.64638192,
0.01270759,
0.58646701
],
[
0.98022523,
-0.12355755,
0.39640312
],
[
1.56817325,
-0.90302355,
0.1090859
],
[
0.62580737,
-0.0830343... | [
[
0.02684441323861315,
0.0017324702869612615,
0.0008073437242856066
],
[
0.0017324702869612615,
0.02596951052701318,
0.00046238296725993524
],
[
0.0008073437242856066,
0.00046238296725993524,
0.02967743595974959
]
] | false | null | null | null | null | null | 4.258627 | 1.416605 | null | CO_2347643208758867917567733 | 2347643208758867917567733845027406506176502390728775382768583718559731884579159525489574489168498968068476226381588711829720616616381211691700325316773722 | 5447782973572010744866561792635939372078886889295293247140905106690598024395919289397272746632930140987348337344642580967240181777931227659248244091258130 | [
[
10.524109,
0,
0
],
[
0,
10.524109,
0
],
[
0,
0,
10.524109
]
] | [
[
10.473351222293,
10.485853863784998,
3.507917060098
],
[
0.086150356274,
0.005504109007,
6.954657474578999
],
[
10.356807239226999,
3.4804701838259997,
10.388284849246
],
[
10.430875918368999,
3.612652992866,
3.4432253620749997
],
[
10.3836858136... | [
true,
true,
true
] | Ni107 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 107 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_267",
"mlearn_Ni_268"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6103/MD_1334215286031315783696103.json | null | {"jid": "Ni-266a", "hash": "13342152860313157836961034601277426414978633391650049556740185846604272814263641907548096567820978600971914590184511134553315518668287971543556056654013950", "id": "MD_1334215286031315783696103"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1093048680619684412961564 | 10930486806196844129615642732661030467329408227573040799717369832593092854042731519140663078775430574558987380569271784697649164608952133506243125550013707 | 2025-04-16T18:30:32 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -229.828377 | [
[
-0.00022089,
0.02479745,
0.01213948
],
[
0.00275833,
-0.0134015,
0.02736968
],
[
-0.00766044,
-0.00833088,
-0.03468809
],
[
0.00505736,
-0.02404689,
0.00763748
],
[
0.00049716,
0.00874427,
-0.02501077
],
[
0.00447325,
0.034020... | [
[
-0.008560129902002875,
0.00018675219455555295,
-0.00002182031590408787
],
[
0.00018675219455555295,
-0.007991578352707918,
-0.0001845801493797456
],
[
-0.00002182031590408787,
-0.0001845801493797456,
-0.001109016307523441
]
] | false | null | null | null | null | null | 0.040914 | 0.026386 | null | CO_1263052102523557001010326 | 12630521025235570010103265616302135350258805563915319894468703016967424854319059097057499285937863344088717710655863297058928688336321848083444035785794342 | 7280126823452538813231110568040957223322349228437982797004173852587291057386221772273653220141972547964296551907215569674605905866433344038598314263904775 | [
[
4.481206,
0,
0.00556
],
[
0.003418,
5.254211,
-0.005018
],
[
0,
0,
29.721335
]
] | [
[
2.2331969122640003,
1.5037814592549998,
21.70076121871
],
[
2.2362765221060004,
4.3572278607129995,
20.565535822346
],
[
4.4753547062140004,
2.8605500947299998,
21.143455460325
],
[
4.475275607554001,
0.45194621337599994,
20.019467637872
],
[
4.4... | [
true,
true,
true
] | Mo22 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 22 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_785"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6848/MD_3477059981248021329286848.json | null | {"jid": "Mo-137", "hash": "3477059981248021329286848264839918574415947670501293364795752555835734146759440572421359613970421590641263255583914775718476743723097859264912920532972782", "id": "MD_3477059981248021329286848"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1094073029097773525808623 | 10940730290977735258086236399615715193290838869602291449894298831505391591120983965747813076406236923624029188605586373128249314601188663207140695523194628 | 2025-04-16T21:09:01 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -613.304112 | [
[
1.87844926,
0.74238808,
-0.98264674
],
[
-0.59390081,
0.12316088,
0.0002611
],
[
-1.29483876,
0.63290951,
-1.42358472
],
[
1.18974561,
-1.23632218,
0.07586557
],
[
-0.81511539,
0.07301079,
0.81794032
],
[
1.23485574,
1.2712294... | [
[
0.010591490725614763,
0.0001901186024346711,
-0.003973253976719119
],
[
0.0001901186024346711,
0.011613556900305508,
-0.001832275856412247
],
[
-0.003973253976719119,
-0.001832275856412247,
0.009800591817498578
]
] | false | null | null | null | null | null | 3.206482 | 1.214951 | null | CO_5790564842261838899882307 | 5790564842261838899882307426536345432734946575896219346548669838976361102170246595747505262496670645465911997694912212863634629817103656200087336471483426 | 8602755673043097392153025102005761364233696412802294323226835430531011823980959088628791829269852626742787627701437990052285373848057645949585144955770283 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
3.3998373066989998,
0.004776298916,
0.094617867086
],
[
3.6662861312109993,
10.510974889935,
3.496335669048
],
[
3.655421302571,
10.513373606426,
7.315910533946
],
[
3.306374471489,
3.7500075369740005,
10.498873548606
],
[
3.687738033761,
3.5... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_106"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4153/MD_1221313132609016144924153.json | null | {"jid": "Ni-107", "hash": "12213131326090161449241532594229310103954653732749565870740627855482470690302598134589724934091506223463566779512031434023922302977100549885680223008151705", "id": "MD_1221313132609016144924153"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1037004609487304791518798 | 10370046094873047915187989183359981493800180394126273816335625191311491538503039270172680995618782265907772827399382521643216238822581915018985064933492651 | 2025-04-16T18:07:18 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -248.163131 | [
[
-1.26332132,
-1.11115984,
-0.78980642
],
[
-0.12022564,
0.06852832,
0.67962819
],
[
-0.55120896,
-0.75938096,
-0.76728575
],
[
0.11779929,
-0.77494191,
0.08266172
],
[
-0.05424682,
-0.12887289,
-0.17723985
],
[
-0.76443021,
0.... | [
[
0.0012664330097307585,
0.005233055832392284,
0.004902911731465455
],
[
0.005233055832392284,
0.0019628398200129326,
-0.0016921278121299122
],
[
0.004902911731465455,
-0.0016921278121299122,
0.005772135262704241
]
] | false | null | null | null | null | null | 4.395731 | 1.191874 | null | CO_1639816086442397095876965 | 1639816086442397095876965680722680828283562934405323362949727589720366123749749843532920666145257683757587833218527426825357891957110505097399232341136658 | 12600551907288291493980228404412076735161096567785921873546503837359123572535692667167866828991533223613541429786398539659692631638847309123322768571688451 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
8.71543768795,
7.47121916155,
6.0168329614500005
],
[
8.81496037115,
2.66397758475,
7.5728113801
],
[
6.32326293305,
6.48839798,
6.606650536200001
],
[
0.35260720170000004,
6.3924247233500004,
6.1130605743999995
],
[
2.99600504945,
6.81510708... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_936"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0733/MD_1088085752744846695020733.json | null | {"jid": "Ge-48", "hash": "10880857527448466950207337480767098048670080556553650140601805456168545418050065582791619720652423665804554489534025894953592387509399048470861110522176886", "id": "MD_1088085752744846695020733"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1036522264516536970981787 | 10365222645165369709817876503664434506781263870141153733538803243155387025651029699748828773889955824091953842188614125588599579892776030034758634526268441 | 2025-04-16T16:23:10 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -426.453856 | [
[
1.27141435,
0.50306004,
-0.22223924
],
[
-0.66592825,
0.32262677,
0.29201224
],
[
-0.20235731,
-0.90236944,
0.03656092
],
[
0.38773391,
0.70799791,
-0.55106708
],
[
-0.27504988,
0.04664602,
-0.23754454
],
[
0.62649354,
0.34463... | [
[
0.025088087410693544,
0.0023112469448911335,
-0.0014296990982531257
],
[
0.0023112469448911335,
0.02279777358863331,
-0.004985448000116018
],
[
-0.0014296990982531257,
-0.004985448000116018,
0.016784480138383507
]
] | false | null | null | null | null | null | 3.203632 | 1.133904 | null | CO_1150748356451637429489666 | 11507483564516374294896662164222171182573185379757787329292063323665079380225309769921342483667008508053533388899569108951284714231321004637082666082958943 | 589040414195856552828619872726249927841115970723031760880619672743349209349027359572780876220125171257819239888620418407156379666437994190597138057321244 | [
[
10.863788,
0,
0
],
[
0,
10.863788,
0
],
[
0,
0,
10.863788
]
] | [
[
0.051255351783999994,
10.771239390027999,
3.5532408687359998
],
[
0.073515253396,
10.821560456044,
7.175227787936
],
[
10.816965073719999,
3.734600945608,
0.020369602499999997
],
[
0.0015969768359999999,
3.533273226392,
3.732189184672
],
[
0.0098... | [
true,
true,
true
] | Cu107 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 107 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_589",
"mlearn_Cu_590"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9798/MD_9172103751785682546279798.json | null | {"jid": "Cu-264a", "hash": "9172103751785682546279798822537351502934451679064789457546380847265536873621166140622015671199576609320127090771001758062780020464845600729420270785516711", "id": "MD_9172103751785682546279798"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5353244403911286234279405 | 5353244403911286234279405367965935883254903016018714900174856511354324625798968511507096350639813963617062468532598240690856482120985572016871176214611524 | 2025-04-16T21:29:37 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -624.061365 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.0035298015003964785,
-0.016648938028243635,
0
],
[
-0.016648938028243635,
-0.001746397914983232,
0
],
[
0,
0,
-0.0022777980483685762
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1239320714232194694413014 | 12393207142321946944130140572674850613252392733585602432842615122598230347832540322976591734156854544193094091321002736250151143759636959565109884458253645 | 2523452651284755207151485092074213678326494368833843971542148320449891108627208527883066057572423542791269835429753565730273255711911195351594954129589726 | [
[
10.524108,
0,
0
],
[
0,
10.524108,
0.210482
],
[
0,
0,
10.524108
]
] | [
[
0,
1.7540215080360002,
0.035080403494000004
],
[
0,
1.7540215080360002,
3.543112895458
],
[
0,
1.7540215080360002,
7.05115591153
],
[
0,
5.262054,
0.105241
],
[
0,
5.262054,
3.6132734919639997
],
[
0,
5.262054,
7.121316508... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_213"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4490/MD_1197476588125497667534490.json | null | {"jid": "Ni-214", "hash": "11974765881254976675344906241536312590561015467353601716011483050752229831513936555683050838552050976202919320951080717107343037264437036319346599480242968", "id": "MD_1197476588125497667534490"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5357387294781187062551838 | 5357387294781187062551838680838174168088158643268320286842301800188484237877159265127457342760665608084467021187794108138606301377281069159480303342294905 | 2025-04-16T21:52:07 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -294.595706 | [
[
-0.3491232,
0.62105137,
-0.51529453
],
[
-0.88598388,
0.25412457,
-1.64508193
],
[
-0.93035401,
-0.4699705,
0.43781642
],
[
-0.37239368,
-0.20250316,
-0.55281257
],
[
-0.02895236,
-0.45721516,
-0.95315622
],
[
0.50793571,
-0.2... | [
[
-0.007574424980649425,
0.00070098088152055,
-0.0007209128288386019
],
[
0.00070098088152055,
-0.017834321222171212,
0.0011859620314839136
],
[
-0.0007209128288386019,
0.0011859620314839136,
-0.006252892103117624
]
] | false | null | null | null | null | null | 5.179181 | 1.545926 | null | CO_9431531682231104571311830 | 9431531682231104571311830921578861176807251836631404680665463547014250047993136486340930015243160618344770556564909978602919634408683643658185636779326117 | 8419280486116112768364598688797724775183968982125443114047777888424585636959274620555822011627345344091404020975945714875156089442850639429198701923597361 | [
[
14.927933,
-2.616535,
11.713657
],
[
0,
9.077087,
-0.6198
],
[
0,
0,
8.864201
]
] | [
[
5.903833294237,
3.6888871100110006,
6.072291835874
],
[
14.319082324662,
-0.11410143157999968,
13.238978893626
],
[
10.4211900273,
4.736448515545001,
12.383297865348
],
[
4.53226973813,
6.240091152301001,
6.257727122305
],
[
1.099367625785,
4... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1193"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4377/MD_8814798931573435663454377.json | null | {"jid": "Si-27", "hash": "8814798931573435663454377221019181188558109905505357935405771151758556412220442314582683061009242331021243719492868995186320598372572114914289658781359064", "id": "MD_8814798931573435663454377"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5342674401048184104674738 | 5342674401048184104674738029043588357786810541112572670547384899430966080129773517995008688576867490291840666612015598482142546601175684677191353323230817 | 2025-04-16T21:13:01 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -294.552747 | [
[
0.76388739,
0.2435948,
-0.09309941
],
[
-1.10481437,
-3.19192365,
0.5318993
],
[
0.86753537,
-2.05666323,
0.94560439
],
[
-1.89611883,
-0.78302332,
-4.33313414
],
[
0.59769904,
0.63226622,
0.24212583
],
[
0.47760138,
-0.624275... | [
[
-0.005441606847094495,
-0.004674682012436466,
0.004954920211003993
],
[
-0.004674682012436466,
0.013707772367214911,
-0.00593789903465804
],
[
0.004954920211003993,
-0.00593789903465804,
0.02042990197526168
]
] | false | null | null | null | null | null | 4.794209 | 1.572242 | null | CO_7522431171601047016584017 | 7522431171601047016584017967009181512485933408495693530453362274245690700442207777974169939311860472485219402963060857823268727277030242293829382491486963 | 13396623270042400245943659410316900275286656649164832094449752632372309805661503876842886075616266499272445679056055774659548492239967406575073496573600306 | [
[
14.546328,
5.494996,
4.883172
],
[
0,
8.900191,
0.188794
],
[
0,
0,
8.884616
]
] | [
[
11.555850250776,
7.319603136917,
5.03697999373
],
[
6.676197245208001,
3.661596015369,
7.696080784433999
],
[
6.368047832856001,
7.244127200087001,
2.9034717333180002
],
[
3.789842111808,
4.640091931828,
6.803175782144
],
[
4.861862846424001,
... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1181"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3304/MD_4311924781331878489633304.json | null | {"jid": "Si-15", "hash": "4311924781331878489633304609463449078906819613070723627483070990942542472956812565608209794393552842691939918126432659722344392287495268928745337858836102", "id": "MD_4311924781331878489633304"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5331073055565562656059027 | 5331073055565562656059027804946205997761004906949949447407809259441239312486774679289836687093352562318589228474742809282780413905919133152041597119333234 | 2025-04-17T18:06:06 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -439.915433 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0004143462533291261,
0,
0
],
[
0,
0.011352950819440643,
0.04825555982797674
],
[
0,
0.04825555982797674,
0.00039572594667086034
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_7055673415436816859345960 | 7055673415436816859345960124189015738843860456074314864216072695935394467634602293296458551558415965540596201761390425327749514521346557604945010233861059 | 4598410009490150654372114128407145218343800168357392104172075646387424198903331349135445166444968060356816197812595801402444059590303584720600545524474685 | [
[
10.893072,
0,
0
],
[
-0.972499,
10.805548,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
-0.324166009167,
3.601845731484,
0
],
[
-0.324166009167,
3.601845731484,
3.6164037169259995
],
[
-0.324166009167,
3.601845731484,
7.232818283074
],
[... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_520"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3472/MD_8842118117853838582783472.json | null | {"jid": "Cu-196", "hash": "8842118117853838582783472460349574906744976937070214551489003376283085699753753602850154516197037570950081963034145344353023147456114155662870992844132210", "id": "MD_8842118117853838582783472"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5331333655966165101031257 | 5331333655966165101031257461547678096412094724132388888674414533296573028001233621936117323259900599714815528016656542815902054844136796772115220074442324 | 2025-04-16T18:57:59 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -442.804282 | [
[
-0.00019103,
-0.00000812,
0.00015322
],
[
-0.00058501,
0.00001653,
0.00015746
],
[
0.00032887,
0.00013262,
-0.00040689
],
[
0.00018303,
-0.00014084,
0.00003539
],
[
-0.00012452,
-0.00008078,
0.00038561
],
[
0.00055787,
0.00014... | [
[
-0.0020298729352174055,
0.0001011180464729947,
-0.005170485795669401
],
[
0.0001011180464729947,
-0.0012375419315568134,
0.00013761666294313213
],
[
-0.005170485795669401,
0.00013761666294313213,
-0.002936014169056586
]
] | false | null | null | null | null | null | 0.001012 | 0.000577 | null | CO_8467273079360314409694011 | 8467273079360314409694011718870423697069734444059381557466419924173388477386307627076624814627178976561283837186216834371972728592144902951418502149110298 | 12686009231687838224509599317087711738167037273305848697604062127053364447072679039697405556944510325724389377392028783838983153740453593375758263829438155 | [
[
10.849222,
0,
0.108492
],
[
0,
10.849222,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.6164037169259995,
0
],
[
0,
3.6164037169259995,
3.6164037169259995
],
[
0,
3.6164037169259995,
7.232818283074
],
[
0,
7.232818283074,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_515"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1549/MD_8058428698323577628601549.json | null | {"jid": "Cu-191", "hash": "805842869832357762860154944164455704180448272020549266926356648495245609825176690123874852274999778623478205134978432809217101374188279234586106088548654", "id": "MD_8058428698323577628601549"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5346768813076802554188085 | 5346768813076802554188085248259669679064308404165911859862012504179226968364487137510420207718522092619378323881335906666875111757610012220809127014664759 | 2025-04-17T18:37:27 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -286.274689 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.018678259638476934,
0,
0
],
[
0,
0.03521074179813672,
0
],
[
0,
0,
0.018678259638476934
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1119886502439057870742295 | 11198865024390578707422950614450396361523346505942759218763992533551946294601068108899572998158429495994056813186869128690882431855345100647617558089982026 | 932526240366162348013262013574557153513847096076016641586711956952584158077643740867077246506700556640988837867721577025792372339810658740633727467135189 | [
[
11.508314,
0,
0
],
[
0,
11.038387,
0
],
[
0,
0,
11.508314
]
] | [
[
4.31561775,
4.139395125,
4.31561775
],
[
4.31561775,
4.139395125,
10.06977475
],
[
4.31561775,
9.658588625,
4.31561775
],
[
4.31561775,
9.658588625,
10.06977475
],
[
10.06977475,
4.139395125,
4.31561775
],
[
10.06977475,
4.139... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1073"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5305/MD_4643550239032231246315305.json | null | {"jid": "Ge-185", "hash": "4643550239032231246315305159165818765006759258603651482267469550550050442753833253549734148035994533590273128952906857520787763019037258914373680416855679", "id": "MD_4643550239032231246315305"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1038314464635309546004441 | 10383144646353095460044418635619058937186177354910416853402595906414374587577137459072076475559316087212006096899911033515805173735867823166656335422326143 | 2025-04-16T16:50:51 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -441.899624 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0007071321509074913,
0,
0.02650001227629947
],
[
0,
0.0016209224290785508,
0
],
[
0.02650001227629947,
0,
-0.0018671213717413395
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2046418494497063389645897 | 2046418494497063389645897018028990017239989514979034432004078992680856762485781887784850092142077034469241143228344785090910008875796240584855382501683500 | 2799383105890177307553357150286346651688029221517326434385507635519825080634972723944885573581977904406983563841855565432271456939318058454051119917092876 | [
[
10.849222,
0,
-0.542461
],
[
0,
10.849222,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.6164037169259995,
0
],
[
0,
3.6164037169259995,
3.6164037169259995
],
[
0,
3.6164037169259995,
7.232818283074
],
[
0,
7.232818283074,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_524"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0557/MD_7541940512009176632870557.json | null | {"jid": "Cu-200", "hash": "7541940512009176632870557648155668121096715569718935220527148515197883426597012939474511830563065478680912624892088354461412030392441721550846261671958910", "id": "MD_7541940512009176632870557"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1094738370122291191639400 | 10947383701222911916394007154884550028816152903218046797198785063709950421171033427483742031571703086991379170937180269645040661454950732821817196627533832 | 2025-04-16T15:42:26 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -441.964652 | [
[
-0.0000178,
-0.00027467,
0.00008817
],
[
-0.00005855,
0.00064671,
0.00002128
],
[
-0.00001655,
-0.00010559,
-0.00014121
],
[
0.00002876,
-0.00001954,
0.00033581
],
[
0.0000998,
-0.00027614,
-0.00014048
],
[
-0.00003776,
0.0003... | [
[
-0.056146705239702374,
-0.0003681428578738627,
0.00001498297359252042
],
[
-0.0003681428578738627,
-0.035555313047543884,
-0.000012941681791391175
],
[
0.00001498297359252042,
-0.000012941681791391175,
-0.03553656849116344
]
] | false | null | null | null | null | null | 0.000963 | 0.000412 | null | CO_1076545744925506240208170 | 10765457449255062402081701313087072576030569898340217036439288430443110920808861512768569561372294971877644933344617620398926336548544507163206245232668520 | 8292745764169215130432879926142430928522456103202983982868612904848714165597364013026406130869842037476756584703223961731249423206701579276952954821872450 | [
[
11.391683,
0,
0
],
[
0,
10.849222,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.6164037169259995,
0
],
[
0,
3.6164037169259995,
3.6164037169259995
],
[
0,
3.6164037169259995,
7.232818283074
],
[
0,
7.232818283074,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_490"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1182/MD_1008471788103211716741182.json | null | {"jid": "Cu-166", "hash": "10084717881032117167411821188708655372985368986580746242088354044918921191979434375650881079283864527552693114467979812605238241126829401906353526691405217", "id": "MD_1008471788103211716741182"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5362956273200139653067298 | 5362956273200139653067298096074120387397927664039461026718791987266477500635196678648694678896983724884091959211643725934370252477964967032707688141121991 | 2025-04-16T16:57:08 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -549.162822 | [
[
-1.52723968,
-1.85737402,
0.48186411
],
[
0.6304394,
1.79053394,
-0.02932632
],
[
-0.93530538,
0.01111528,
0.93744422
],
[
-1.54475834,
-0.46350449,
-0.60337223
],
[
-1.96596887,
-1.94973321,
-3.19998841
],
[
-3.68760992,
3.63... | [
[
0.09495998008261539,
0.003496293684027773,
0.006123538361894939
],
[
0.003496293684027773,
0.09227882124891883,
0.007763750786594926
],
[
0.006123538361894939,
0.007763750786594926,
0.08556040465223595
]
] | false | null | null | null | null | null | 5.349752 | 2.708388 | null | CO_7545070718004911242266917 | 7545070718004911242266917054118268423629017934938142878820931596477084949502879134497663324723675612971883760082320727347584209798400172563752753624691987 | 12784800152125780281517855030915367957674606000395443306413812582303215487901120847559131221145221249433116329999494882477421321411063258858585076794823007 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
1.6955123594569999,
1.8701222451739998,
1.6753836017269998
],
[
8.613085982545998,
8.746890245785,
5.783870957082
],
[
9.401273324551,
3.1100442712209997,
0.131007027423
],
[
0.22544208657599998,
3.4260846678239996,
3.274570877831
],
[
0.29620459... | [
true,
true,
true
] | Mo53 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_664"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3317/MD_4792812187154149234793317.json | null | {"jid": "Mo-16", "hash": "4792812187154149234793317581302552390334179230665620236053503682102937175937735576224123325656714513950311095735990081311800593284618363218377022607980553", "id": "MD_4792812187154149234793317"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5370206702621802235968761 | 5370206702621802235968761276295605816504850995712949239081680137478876150503879865971448140374193740445644097995806795991709383096986570833915039574328814 | 2025-04-16T16:09:58 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -3.79784 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0009547227004449871,
0,
0
],
[
0,
0.0009547227004449871,
0
],
[
0,
0,
0.0009547227004449871
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1061700369644250592187906 | 10617003696442505921879062564972649507222436383588742103044557951167901224094451511172046253173709699283601751017161359349882551567081484293291605786605393 | 4060267702204262544544059450913797997638142488173366725414335890385675218961467213441550336129427869341923494514153653147272737352692654604070326467455693 | [
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.426817
]
] | [
[
0,
0,
0
],
[
1.7134085,
1.7134085,
1.7134085
]
] | [
true,
true,
true
] | Li2 | Li | A | [
"Li"
] | [
1
] | [
3,
3
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1671"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/0048/MD_1239362688215670351580048.json | null | {"jid": "Li-241", "hash": "12393626882156703515800485907058791201103317161763865147652674575414991934619062957615502025047326260071456201120755410401361090674065186920033562858501392", "id": "MD_1239362688215670351580048"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1096365432730133189031363 | 10963654327301331890313633378204059357800069022579499172030935097150363343413861431523854256233806398425495791175566207070792306747244913784506119725405528 | 2025-04-16T18:53:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -295.771701 | [
[
3.30282396,
-1.05803218,
0.22431344
],
[
0.30581845,
1.04998534,
-0.22524413
],
[
-1.38433582,
-0.76899341,
-0.10446123
],
[
-0.52495832,
0.65179314,
2.98083807
],
[
-0.86058487,
-2.12842932,
-1.87612446
],
[
0.98135754,
1.476... | [
[
0.0012581729091724367,
0.0005442437173778039,
-0.01434089704699803
],
[
0.0005442437173778039,
-0.00615158911448772,
-0.005621910495424951
],
[
-0.01434089704699803,
-0.005621910495424951,
0.013628988912031941
]
] | false | null | null | null | null | null | 3.800361 | 1.681356 | null | CO_1055902111311341515931487 | 10559021113113415159314878600144294139691751313913196509160946777865813574594873860077980533147144535082006964996860863371267224443204492848026017284039280 | 129341448837787599725625363179882867018128483887029086702680952655033819367702555619555419819655091355885219605663376647879482252663074417499895398828189 | [
[
14.463187,
-4.852649,
2.873516
],
[
0,
8.903407,
0.042102
],
[
0,
0,
9.207084
]
] | [
[
5.774948084481999,
5.663288264321,
6.95771347685
],
[
4.5182996188,
0.5203128605559996,
9.526094416268
],
[
2.929388358167,
4.100397391029,
6.869805654304001
],
[
1.752967190774,
1.2539107237599998,
4.056982141996
],
[
10.672081960373,
2.5875... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1383",
"mlearn_Si_1384"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4180/MD_1067857647366844146144180.json | null | {"jid": "Si-216a", "hash": "10678576473668441461441802911648848545493994518022000131004074746737322880515996252262043930142980991791246293481409767748283586193861682991058226264693071", "id": "MD_1067857647366844146144180"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5386356015719229515681933 | 5386356015719229515681933838357111523430362575844713459624240325024333244628967069620233595063063196089746005877691274385724439417214012774202240890188589 | 2025-04-16T21:27:46 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -562.645507 | [
[
1.33038406,
2.4864995,
1.69260705
],
[
3.83555039,
-1.54823416,
-0.19502255
],
[
2.87589246,
-2.89592961,
3.02846821
],
[
0.79083786,
0.76474766,
-0.13377893
],
[
2.0731874,
0.24051046,
0.66959351
],
[
0.67788929,
1.07347367,
... | [
[
0.1519452015960911,
-0.01560947986964909,
0.00955487898229104
],
[
-0.01560947986964909,
0.11382761391121657,
-0.01450815534831202
],
[
0.00955487898229104,
-0.01450815534831202,
0.15214746767324694
]
] | false | null | null | null | null | null | 7.84794 | 2.873715 | null | CO_5230655790462539860358432 | 5230655790462539860358432902463541781690845458764687220106431953105621981988934590281671281085966804927977000011988801979299466330718849803063231165386898 | 905020256767892755243482356363082083558617484416803116038894938179595382241217929375496801520503968190762021125403972652641118920670154263206118750351939 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
0.487872398434,
7.867039831137,
0.8825028383319999
],
[
5.527034165041,
2.112212525271,
2.220489253627
],
[
0.398808094355,
8.569958866297,
8.714507099028
],
[
3.9816196545649998,
0.09512443106599999,
10.004020761454
],
[
3.4493838987739998,
... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_142"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7428/MD_5721443590945829432867428.json | null | {"jid": "Ni-143", "hash": "5721443590945829432867428514322909161274784929805283178955586425647507370749050223082403668100828897638308374560081540205113545044649431774372899373149783", "id": "MD_5721443590945829432867428"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1039546961473499523142512 | 10395469614734995231425122349288504024548948562322148940970935441271564731370320005076055695616262118518786693256756715316675634300723304275993255708486878 | 2025-04-16T21:37:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -619.179509 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.011680350953227442,
0.08646850593215198,
0
],
[
0.08646850593215198,
0.02532852603961802,
0
],
[
0,
0,
0.012226812085310889
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1421256399211707316545331 | 1421256399211707316545331711050447079413859516380433966783082765767689987434048775937211215200722761222647405848868769474201463930542327534762024328683508 | 12579272476825455420841375652366936204966411692178227748895897645637893632284155987784586993744450297661816802714798244726650068078438001327683852691605196 | [
[
10.524108,
0,
0
],
[
0,
10.524108,
-1.052411
],
[
0,
0,
10.524108
]
] | [
[
0,
1.7540215080360002,
-0.175402184137
],
[
0,
1.7540215080360002,
3.332630307827
],
[
0,
1.7540215080360002,
6.840673323899
],
[
0,
5.262054,
-0.5262055
],
[
0,
5.262054,
2.9818269919639997
],
[
0,
5.262054,
6.48987000803... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_193"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6942/MD_8744067084560211949226942.json | null | {"jid": "Ni-194", "hash": "874406708456021194922694250972554102185084528378503403933575267269840676425323220505569012780404496181697202255177480200634405078453720934817608765341515", "id": "MD_8744067084560211949226942"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1039517068551746795873231 | 10395170685517467958732315702590735313629330106059243132868415269211774447837077282328724219732226267471670898587105813018586651970646251191351792811363136 | 2025-04-16T18:47:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -100.746891 | [
[
0.19226637,
-0.28063923,
-0.2995512
],
[
0.34099119,
-0.1832815,
0.05711703
],
[
-0.20156496,
-0.14585261,
0.02817118
],
[
-0.24883193,
-0.10101918,
-0.30611238
],
[
-0.3810693,
-0.15049164,
-0.01786932
],
[
-0.04198624,
0.068... | [
[
0.0029841511715560294,
-0.0005306925085297063,
0.0002036662036904939
],
[
-0.0005306925085297063,
0.0026042671487220845,
-0.0005673164669861097
],
[
0.0002036662036904939,
-0.0005673164669861097,
0.0033911339483203126
]
] | false | null | null | null | null | null | 0.629306 | 0.310757 | null | CO_4551722249070188335902231 | 455172224907018833590223163483894420213761440103624191733608063047895294030544183199356100173391499618421514059685081898272574791166358999443218551201400 | 12854202546443437472924132450199868989287884121140993398224479034402145037760041352416850065124429519599120020567586716619443811633527003270931039330422965 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
10.023593931765,
0.216331530393,
0.254944904349
],
[
10.238558162174998,
0.178941530106,
3.288808798959
],
[
0.314355630678,
0.010372975058999999,
6.6082841832509995
],
[
0.078511804287,
3.562165991049,
0.04741344001199999
],
[
0.344323145343,
... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1714",
"mlearn_Li_1715"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/1289/MD_3206793985811483572931289.json | null | {"jid": "Li-263a", "hash": "3206793985811483572931289545802360420100122671591710467507053632951223787173222002155451273189250418215091852735061130853840715844084072026615676647727237", "id": "MD_3206793985811483572931289"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1097356717227149473083333 | 10973567172271494730833335852742979451906366825866980721301285656158202918163749911875865159285656568820707060573583547897917347679305666500604087615622267 | 2025-04-16T21:21:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -93.129773 | [
[
-0.34524757,
-0.17957247,
0.39827344
],
[
-0.03582586,
-0.44625384,
-0.01476481
],
[
-0.08316463,
0.44758218,
-0.60806557
],
[
-0.08282858,
-0.06093023,
0.15237574
],
[
0.02522668,
0.22432621,
0.91977988
],
[
0.10476192,
0.344... | [
[
0.017774157231042777,
0.0018291782141575987,
-0.004421610263207257
],
[
0.0018291782141575987,
0.018375402516671153,
0.00004614496244682689
],
[
-0.004421610263207257,
0.00004614496244682689,
0.021436355726406064
]
] | false | null | null | null | null | null | 1.217443 | 0.606491 | null | CO_8283006266596397232160207 | 8283006266596397232160207888825870339111655454866585161992981326160231040121194012135557025849534657715564167079075689547235187902798735477259324219298755 | 3209734566878577606825796571946837250470149752295212514364576923481557228430502785674132383916783483769097347314816863139245197719052911759359542651606776 | [
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] | [
[
5.265764326319999,
3.15134932667,
3.784537337808
],
[
4.552833514538,
8.28872516328,
4.2271227847479995
],
[
1.361146281244,
5.229069139118001,
2.75496785496
],
[
8.850577412876,
3.84942141645,
7.129000422173999
],
[
1.385434385946,
2.6828678... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1630"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/0032/MD_8514322178130981308500032.json | null | {"jid": "Li-200", "hash": "851432217813098130850003265213674612531861862134290350803042482364596498634864437353378909388665485255064582508583626486379504898823520109540822031586008", "id": "MD_8514322178130981308500032"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1097431308126062257579876 | 10974313081260622575798766836668756358724198264695884071381016211598541644886686377332041387303035308660771275449570051952591909904593440593884464526285161 | 2025-04-16T18:35:01 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -252.892945 | [
[
0.05614681,
-0.27040349,
-0.28915832
],
[
1.12448913,
2.44124153,
0.52680467
],
[
-0.33087816,
-1.15845888,
0.70430897
],
[
0.05966887,
-0.25873486,
-0.26222207
],
[
2.39232357,
-0.99083207,
-1.66707977
],
[
-2.92728829,
-0.54... | [
[
0.007909485973944877,
0.0016639968249373173,
0.004577166134366801
],
[
0.0016639968249373173,
0.012638359933057388,
0.006759275275526478
],
[
0.004577166134366801,
0.006759275275526478,
0.006509631300694112
]
] | false | null | null | null | null | null | 3.518618 | 1.175757 | null | CO_6021485202956566868454011 | 6021485202956566868454011251893554189269821189676839778750356234700966858454769612206892593353799048562338599232033710667745995693768776246175712843298364 | 8757114470813576638796068199182636679379933946615100007346713129208114309740584199398361626384829008030848719079618642063213733042203481380350856186780647 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
3.6041594011,
6.21201673675,
1.4035380634
],
[
9.17371837065,
3.1382017828,
10.85196123805
],
[
8.1619005709,
7.941547083550001,
11.512524549150001
],
[
0.275398503,
6.5859320594,
0.7056421844499999
],
[
8.510461195100001,
1.46956664655,
... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1013"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5852/MD_5867925955091905737015852.json | null | {"jid": "Ge-125", "hash": "5867925955091905737015852015362954201472834687002202610005251563868363585080239049837567454234479045741785534201338222059294286754470312407414258315550092", "id": "MD_5867925955091905737015852"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1039282881315453070572148 | 10392828813154530705721486321615811247097731086557396005403414456917737018086755005177603682044425571641401912955141278861524793058781617035801209515866537 | 2025-04-16T21:51:46 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -295.308786 | [
[
-0.01914868,
0.49793633,
-0.44472229
],
[
-0.3447462,
-2.87465454,
0.56848489
],
[
-0.10412494,
-0.16905225,
-0.30321906
],
[
0.35255909,
-0.33376116,
1.84354593
],
[
0.48663078,
-1.89017544,
-0.59572447
],
[
-0.9987986,
-0.17... | [
[
-0.00534796312014691,
0.007510889550985514,
0.002687927101226617
],
[
0.007510889550985514,
0.0074610752427726355,
0.0018134822729776287
],
[
0.002687927101226617,
0.0018134822729776287,
0.01860333485275633
]
] | false | null | null | null | null | null | 4.432768 | 1.646181 | null | CO_1186092217151192075697549 | 11860922171511920756975493125465476362873104765199137422254091710148797703025200546444870249451549842954174690236494511838240415867548650059457167281232117 | 8267349344806802997835212061672962648997158976490606311614479676929676739813476150160071321167986085734493495899196415990234174164167416490832440272270568 | [
[
14.173517,
-13.712972,
3.210792
],
[
0,
9.03041,
-0.264378
],
[
0,
0,
9.130837
]
] | [
[
10.498720900376002,
-2.985621671206001,
6.366676593849999
],
[
7.6543936823330005,
-4.704952096928,
7.881974828444999
],
[
0.700426863106,
1.701845384704,
2.753476861026
],
[
5.657458525169,
-5.036620133474,
5.496676644737001
],
[
4.114090085522,... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1175"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4141/MD_4282935037852578107944141.json | null | {"jid": "Si-9", "hash": "4282935037852578107944141794971955195079027995787307616939258168880503141613333032744511363027910454430912018581503773625166700271632055111296346715394230", "id": "MD_4282935037852578107944141"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1096764515754727637524239 | 10967645157547276375242394490821382785678955143206962992368669100268171586923288529650683310317076560295325109552627289892882565801665633669929237414721448 | 2025-04-16T16:23:37 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -437.682286 | [
[
-1.05893983,
0.22362103,
-0.45536592
],
[
-0.46299485,
0.27324022,
0.1057254
],
[
-0.50721273,
0.038198,
0.39079182
],
[
0.34397479,
0.43368167,
0.18804128
],
[
-0.34453006,
-0.06163044,
0.57712743
],
[
0.27462795,
0.30328572,... | [
[
-0.003399230359060299,
-0.0012845235558189465,
0.000015522626954562537
],
[
-0.0012845235558189465,
-0.0011463802405772816,
-0.00022374453936358426
],
[
0.000015522626954562537,
-0.00022374453936358426,
-0.003837180533148871
]
] | false | null | null | null | null | null | 1.4173 | 0.690982 | null | CO_4169336869298523232215259 | 4169336869298523232215259989290233854287830314373901826671990380368876764797554780101104802067531275707784734027945356134655603424944991310274892861653783 | 11150171612761542232849664921369379062969736704702172193301410042264880988014616007060569066388692667295185764413949620898252147471596610130789172020780190 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
0.150662302879,
10.863227619792,
0.046233957341000005
],
[
0.022869005561,
10.81879141788,
3.526972958261
],
[
0.125221967779,
10.871104599359999,
7.143954355010999
],
[
10.842375003297,
3.5574490798559997,
10.776552434469
],
[
0.020769623858,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_470"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9294/MD_2498715255177412285999294.json | null | {"jid": "Cu-146", "hash": "2498715255177412285999294742316461297817232488618663633219690480411026732025744952244252604150660167291119185885942506123989967493955503413816690135762364", "id": "MD_2498715255177412285999294"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1096648716234041806128641 | 10966487162340418061286413539951330518206398620507445999273932204594587850807642059616735160316300479721299786593519409124157610284232724516821082061466071 | 2025-04-16T16:02:27 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -96.657113 | [
[
0.28296077,
0.00748772,
-0.03881177
],
[
0.20888497,
-0.04850244,
-0.52162587
],
[
-0.34397719,
0.19714752,
-0.00097429
],
[
-0.06354579,
-0.11569602,
-0.22840513
],
[
0.40463854,
0.39227353,
-0.17944085
],
[
-0.30950886,
-0.1... | [
[
0.0073377686875307074,
0.002468560499918637,
-0.0011476054987507656
],
[
0.002468560499918637,
0.006512942602289158,
0.0007154156945740898
],
[
-0.0011476054987507656,
0.0007154156945740898,
0.005787116426259114
]
] | false | null | null | null | null | null | 1.277436 | 0.482529 | null | CO_9867531447611148093991669 | 9867531447611148093991669760633358781328244384019365424618801129491661249517340798649386004405854725545645160453299556057724835887041665787308540053844834 | 13238270448268349341961039575991805901732736646192319955919487268441688305058955198104302684668392588875438372137850225519003438747001260321499165035586200 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
2.692069740213,
7.688636217939,
10.076270962689
],
[
10.099915999989,
9.177266083641,
7.537050967943999
],
[
4.729685969766,
2.5812876002369998,
1.847797982289
],
[
1.5594416121899999,
4.949718462519,
0.9359116981379999
],
[
7.832326081566,
7... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1576"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/1721/MD_6175079781703209614201721.json | null | {"jid": "Li-146", "hash": "617507978170320961420172191114245552413047260149014722003967930746413134526627878585985060774999038480860005174422450394840888622506543520938842485159364", "id": "MD_6175079781703209614201721"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1097179623835185931122567 | 10971796238351859311225670621013029667774014019019930521967570018411237053222517313993275281151256418655711601844226574039679101313981880044091100337133092 | 2025-04-16T18:20:07 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -278.705063 | [
[
-0.15584013,
-0.6772602,
-0.13570982
],
[
0.54049733,
-0.28084466,
-0.08500644
],
[
-0.35831854,
-0.78301435,
0.81089028
],
[
-0.40265809,
-0.19952799,
0.02087901
],
[
0.36692034,
0.48116246,
0.55298218
],
[
-0.21444562,
-0.20... | [
[
-0.0011800886528077843,
-0.00039412944977607804,
-0.0019320553675626323
],
[
-0.00039412944977607804,
-0.001023999082685903,
0.00370519617683339
],
[
-0.0019320553675626323,
0.00370519617683339,
-0.0015676160089927586
]
] | false | null | null | null | null | null | 1.370211 | 0.737272 | null | CO_3189628203915775173157125 | 3189628203915775173157125420644562708381373647121701472203306847679288765649981909752880139475485086857419409540108155760170977136807900428747190981673837 | 10914698397847662129644482624072210525921417561742424726162071117761676589200346408288498977041579748628202369341555525164787541187872186061580373995442411 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.2929446998500005,
4.46010303555,
4.3669276982
],
[
4.0026201067,
4.63833743195,
10.27017901005
],
[
4.3283002255500005,
10.21061338925,
4.1762298431
],
[
4.38030452725,
10.13576326715,
10.107807197449999
],
[
9.987820393749999,
4.2173315088... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_909"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4069/MD_6673270684994070907294069.json | null | {"jid": "Ge-21", "hash": "6673270684994070907294069585968166763501088628218300600369617804691150518241865658776485228359404324164538658310955499156540657757551952488691430128363039", "id": "MD_6673270684994070907294069"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5418924945300022890232467 | 5418924945300022890232467470554339401988997103716037790239702322799420998600568081406410717046214905548920053666975920397756873410768112093274672810793070 | 2025-04-17T18:16:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -257.588148 | [
[
0.18003902,
-0.3285944,
-0.59733927
],
[
-0.06415441,
-0.88174926,
-0.12772213
],
[
0.23852443,
1.10895522,
-1.29348025
],
[
-0.22723661,
-0.22236425,
0.05564373
],
[
0.31838355,
-0.36872216,
1.10187116
],
[
1.31562333,
0.4343... | [
[
-0.008654290182487227,
0.0012131781757178917,
-0.0006455423681588652
],
[
0.0012131781757178917,
-0.007244808961326719,
-0.0004794782485444192
],
[
-0.0006455423681588652,
-0.0004794782485444192,
-0.005924212497409076
]
] | false | null | null | null | null | null | 2.144419 | 0.815792 | null | CO_6756364199196292526696536 | 6756364199196292526696536282025933763221576544282796506956119106706316007333493384616262858823007266942599096285077679133624839911541966748303271461992725 | 1850044295855669011463649735022400429150622017161123541757948353515632374657449874240984036815926254205877020806152443401594004274507526945150943253468318 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
6.172371838899999,
9.81612989125,
3.5770588935
],
[
5.896857719400001,
4.63852241835,
3.4543435404
],
[
7.75672254665,
6.611702977249999,
3.48005665
],
[
3.3184016597,
9.3518487122,
1.9615495390000002
],
[
9.97068602845,
4.5987156574,
0.2... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1005"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4268/MD_8449378274529134099504268.json | null | {"jid": "Ge-117", "hash": "8449378274529134099504268512806880691207983526845765176450285869826056511120137593637856456686235533119918083756776454746121426754775171100453479313385857", "id": "MD_8449378274529134099504268"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5394609215461711275582470 | 5394609215461711275582470121519023318781135846439444274892690519252366421985307902751333694917891320603980537603380718908476370103093314978050202919849520 | 2025-04-16T20:15:15 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -566.098159 | [
[
4.44321518,
0.17881208,
0.61690479
],
[
-1.75833649,
-1.65246338,
-2.43156448
],
[
-1.43438871,
0.40172062,
-1.68277526
],
[
-3.65076679,
-0.68986053,
-3.6654622
],
[
0.1781275,
2.88247116,
0.47215591
],
[
-0.2555446,
0.074417... | [
[
0.14027588631132273,
-0.005643901866128142,
-0.017893001693961557
],
[
-0.005643901866128142,
0.1280526504172542,
-0.0007741547616521056
],
[
-0.017893001693961557,
-0.0007741547616521056,
0.13161083207212906
]
] | false | null | null | null | null | null | 7.001032 | 2.627956 | null | CO_4329606094479529690959978 | 4329606094479529690959978679195529731959783898515488184918914188575410442324315055214134787704189199371062558908882479838662422111596321131198182451028274 | 13310571358968010836928231669121159840152622937516225987142109851054094052562169257722716539165156467813425170427107076394839438999718798960191893068648015 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
8.826625485191,
8.344521784275,
0.761309845959
],
[
7.246198734818,
4.3492851124700005,
10.007755983631
],
[
8.497000027547001,
8.331799076543001,
9.007539586459
],
[
5.623445264849,
9.726467792982,
3.8291283377500003
],
[
4.367567482417,
5.9... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_120"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9348/MD_7008989230305878821439348.json | null | {"jid": "Ni-121", "hash": "7008989230305878821439348555543507991941127575223343539644722208567891179037324406811083537367066960992686146288950441868841000834084891856004461043978192", "id": "MD_7008989230305878821439348"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5417697723471174111064322 | 5417697723471174111064322707330270101122357200361397603074754720617161433955269472783141875777018310403527826762942386462597141150499923001169768809449779 | 2025-04-16T21:13:40 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -576.112436 | [
[
-0.12236604,
-0.21245504,
-0.00534552
],
[
-0.02936163,
-0.13152808,
-0.20538973
],
[
-0.2577992,
0.06968403,
0.0541981
],
[
-0.00256038,
0.04073096,
-0.22519755
],
[
-0.06467219,
-0.05067682,
0.26223048
],
[
0.08822783,
-0.25... | [
[
0.29468706749961837,
-0.000047422986338461,
0.00029454305715955685
],
[
-0.000047422986338461,
0.1113218465957533,
-0.00021965743066720952
],
[
0.00029454305715955685,
-0.00021965743066720952,
0.11174766731435756
]
] | false | null | null | null | null | null | 0.499416 | 0.27017 | null | CO_8174508192025090313546629 | 8174508192025090313546629526082092695697150634771278838465567890585596891995326420486815858960941360111423623864712553058317997719392914719318286896763917 | 9494634002757207619780775474551069582648895520642592358569376800220424777195098058475449649630897962652280611931144149309556501296840279484607407149704212 | [
[
8.742637,
0,
0
],
[
0,
9.502866,
0
],
[
0,
0,
9.502866
]
] | [
[
0.0031823198680000003,
0.009322311546,
0.003734626338
],
[
0.002876327573,
0.004076729514,
3.1791173002379995
],
[
0.009302165768000002,
9.494636518043999,
6.334154338032
],
[
8.735913912147,
3.1610713577039995,
0.011289404808
],
[
8.742173640239... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_834"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2237/MD_7181476073829253012562237.json | null | {"jid": "Mo-186", "hash": "7181476073829253012562237883662052380891955772101431663856196730119960555890691877744988201131836666157034247303656268636606308328749845175335015001655618", "id": "MD_7181476073829253012562237"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5405663160104374077820634 | 540566316010437407782063405122273489220376443211521474267308491571653751876494307349383489202432589159743258215232709166855988583820253627963945775102189 | 2025-04-16T20:35:24 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -437.906249 | [
[
-0.17383123,
0.34484353,
0.29032638
],
[
0.49076339,
0.33059643,
-0.00242484
],
[
0.27419874,
0.07505712,
-0.37739246
],
[
0.23325707,
-0.07920867,
0.8331264
],
[
0.00217014,
-0.43190021,
0.05483826
],
[
-0.44159147,
-0.051019... | [
[
-0.004866857716414882,
0.0013741969589474115,
-0.0002751324880648265
],
[
0.0013741969589474115,
-0.0002999267519957061,
0.000161897075910696
],
[
-0.0002751324880648265,
0.000161897075910696,
-0.00330076863021468
]
] | false | null | null | null | null | null | 1.46977 | 0.716332 | null | CO_9688785034237288950147775 | 9688785034237288950147775430303478987578073416719969510513964341366412174914433959503411284069132878941425795725539287402900579007502625244550565456285962 | 119799130508757527823228692825296247674578611167048788508531710808015253124893796747826697185110286480741504809238454363165976845051259348063204570800329 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
10.895404516724,
10.846480855752,
10.854285866356
],
[
10.882997500255,
10.884174712272,
3.734975813207
],
[
10.823147698506002,
10.839978529127999,
7.270610345582001
],
[
10.874701536841,
3.611496942432,
10.758592081729
],
[
0.091741946588,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_377"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1066/MD_1016890785809159283391066.json | null | {"jid": "Cu-53", "hash": "10168907858091592833910668876588561778494170410216574380875227469343850227058529485515904184264644297344124008445065474211817299374102896310581856722128223", "id": "MD_1016890785809159283391066"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1041291793562266058399878 | 10412917935622660583998780812879883163398244777910064284260993177169795356528881146685878395810583001555504804883886003233215196671511040499645809791772953 | 2025-04-16T16:59:46 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -562.904304 | [
[
2.21191143,
-1.89645817,
-1.2518451
],
[
1.74061259,
2.28072106,
3.4534773
],
[
-2.82159511,
-2.011346,
-3.10514109
],
[
-1.31405645,
-3.46161512,
-0.3697592
],
[
1.48157054,
-1.51459315,
-2.99153398
],
[
1.13559207,
1.0862998... | [
[
0.09981166116389258,
0.0031127716727696246,
0.001264741960214228
],
[
0.0031127716727696246,
0.10610406979669741,
-0.0004654855090992475
],
[
0.001264741960214228,
-0.0004654855090992475,
0.11215368372450539
]
] | false | null | null | null | null | null | 6.28979 | 2.966337 | null | CO_2736608421414543750087066 | 2736608421414543750087066070618703327584200073857346545264209548716250285565746179566072981678308703590290965865851065819524237747482660156058217536140103 | 7057308257006296185191739989638731366576012029990119422580107148238021108265735470371387879101382857884811327739332487702291701361887744449828221428935798 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
0.00642608228,
0.201174175848,
0.24747976874799998
],
[
9.22397960447,
9.367857696695,
3.0739164586379997
],
[
0.33417517880199993,
0.17400507797299997,
6.593217120006
],
[
0.18857716455499998,
3.367862472343,
0.07207607286699999
],
[
9.340849250... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_705"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4839/MD_1085988603352654604564839.json | null | {"jid": "Mo-57", "hash": "10859886033526546045648394281638924581444543026289729505558012098549214532066165658781925994263088351448395544078104672112322431962941914757419816564306138", "id": "MD_1085988603352654604564839"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1098963809736207497063176 | 10989638097362074970631769684894493159054796432383499085390798644067507996576551663190233046257275943300754270564368295009573081768660660823447590452192358 | 2025-04-16T20:38:45 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -557.321263 | [
[
-0.83610965,
-1.52011456,
-0.51583752
],
[
-1.44704113,
1.90205915,
0.37867311
],
[
-0.6562241,
-0.39435832,
1.44368291
],
[
-1.74274077,
4.77337528,
-1.19201731
],
[
4.56803362,
-3.46297727,
-0.38219119
],
[
1.78249604,
3.842... | [
[
0.12775916671271403,
0.0012455305951247595,
0.00314595153528282
],
[
0.0012455305951247595,
0.11315772409004062,
-0.003843795946120449
],
[
0.00314595153528282,
-0.003843795946120449,
0.11437521158466277
]
] | false | null | null | null | null | null | 5.745016 | 3.063374 | null | CO_3262758441363106284734333 | 3262758441363106284734333822310171882032311826092481265789899982211995912367477897851687549820492851908281103728207689668678949538994141720976057379066555 | 2833297524929110641981737958100218614561522725871701629271513581916599544218967738382548449418956565495872711097481989290806826488465677526277540120668591 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
0.09038095724399998,
9.358596578114998,
0.11155867840499999
],
[
0.144842004567,
9.050626584845999,
3.046974163667
],
[
0.099849978486,
9.399950307610998,
6.21874662526
],
[
9.357821668192999,
2.8569511305989996,
0.13713070583099998
],
[
9.013676... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_706"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9384/MD_1552516244414744104519384.json | null | {"jid": "Mo-58", "hash": "15525162444147441045193841542462312555258801658489082838412918962085445596830097038918201092678219879025099611647775274248343456498237972751951932768996", "id": "MD_1552516244414744104519384"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1098924081347082374460201 | 10989240813470823744602015778547456243385731006759252356462920201088318493569064702481689193544107797470034057315112518615484547270657239607634358507058041 | 2025-04-16T18:14:52 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -584.081129 | [
[
0.13666918,
0.23899371,
-0.07074081
],
[
-0.19654157,
-0.1959071,
0.21406281
],
[
-0.024733,
0.3512444,
-0.11033229
],
[
0.06949377,
-0.19235259,
0.12746882
],
[
-0.20967149,
0.05639698,
0.00070587
],
[
-0.17785565,
-0.1154898... | [
[
-0.0014071357494121288,
0.00011073685491142077,
0.00014746189460811785
],
[
0.00011073685491142077,
0.013006999184393542,
-0.05228629535123972
],
[
0.00014746189460811785,
-0.05228629535123972,
0.01058222906257003
]
] | false | null | null | null | null | null | 0.48196 | 0.245141 | null | CO_4637209582481262346395402 | 4637209582481262346395402205152955082378567906927578614938537304705183506061317713783828093832422302875928390667256705302403199233461708297183998475636114 | 964867343793565837209628224104102865376143413638511984664819884577449757399234302717850776280414254818467246778178711792058528011900086107373078952854922 | [
[
9.533227,
0,
0
],
[
0.757808,
9.472602,
0
],
[
0,
0,
9.502866
]
] | [
[
10.281703441134,
9.461538000864001,
0.007364721149999999
],
[
0.009149942537,
0.012011259336,
3.158838184194
],
[
0.761697162924,
9.454007282274,
6.3422887913279995
],
[
9.779334982415001,
3.173946861732,
9.49649907978
],
[
0.261924106461,
3.... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_835"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7967/MD_6133812279945252679797967.json | null | {"jid": "Mo-187", "hash": "6133812279945252679797967687272188065536611256884796394917026105057546342163094824454194947809659089585933382530598104705276327778902303440779691006140383", "id": "MD_6133812279945252679797967"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5437619665252878323790179 | 5437619665252878323790179537992547426155293057023145474633806739558127729091134319522964964727830404390959496681854191934792607782864817772119383621026766 | 2025-04-16T20:49:43 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -341.221657 | [
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
... | [
[
0.004698694552315365,
0.0754696656849382,
0
],
[
0.0754696656849382,
0.009708281963466285,
0
],
[
0,
0,
0.022943256113452333
]
] | false | null | null | null | null | null | 1.144761 | 1.144761 | null | CO_1139778334458021037595534 | 11397783344580210375955342474340311224664802369166893428272079321522163389622345058413231825407220245132649228762854344490576752834480436211474001989070696 | 8602164137845050141741788491158293432983806974942589764602535929036113255145106038274334262658529076381751669530538827595006331311385783632593228535767057 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
-1.312495,
0,
10.858421
]
] | [
[
0,
0,
0
],
[
-0.6562475,
0,
5.4292105
],
[
0,
5.468728,
0
],
[
-0.6562475,
5.468728,
5.4292105
],
[
5.468728,
0,
0
],
[
4.8124804999999995,
0,
5.4292105
],
[
5.468728,
5.468728,
0
],
[
4.81248049999... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1427",
"mlearn_Si_1428"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1277/MD_6092752217996289828831277.json | null | {"jid": "Si-238a", "hash": "609275221799628982883127792109803492620784221537961423336579186003617744291832457960378756127092114868996610150071012012357889298111892276141900821352277", "id": "MD_6092752217996289828831277"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5433315433177724938943570 | 5433315433177724938943570257851920043541792814949080094044708358177671464582721503382403569601367358523886188072119440530425142632830447308414897443797015 | 2025-04-16T20:11:06 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -251.518977 | [
[
0.27265428,
0.18362048,
-0.17974658
],
[
-0.21600337,
-0.86749076,
0.06955948
],
[
-1.87531776,
-0.67787008,
-0.94292762
],
[
-0.44209669,
0.81457145,
1.55989194
],
[
0.35748132,
0.09560183,
0.03164955
],
[
-1.68153738,
0.5134... | [
[
0.008247336541087544,
0.0011797235557314655,
0.0011675409600384553
],
[
0.0011797235557314655,
0.011627581040783092,
-0.002301205324141502
],
[
0.0011675409600384553,
-0.002301205324141502,
0.009577296741690167
]
] | false | null | null | null | null | null | 3.384655 | 1.260863 | null | CO_5599102381762561549863069 | 5599102381762561549863069976432113096542668088738098255842465404288494816064258266301832501431299614734982973525306260492287163684577410524306998081365069 | 7729990072832346507484573486296155476879853623382512009501581263818952394240510399368826728154743293936551706338504765083152579846309353010858753348278637 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
6.5624272249499995,
0.50463133755,
0.0665257341
],
[
7.5376870874,
5.892510539,
1.0967612423
],
[
6.5421365292,
10.154365962,
5.59219668025
],
[
8.451947684450001,
6.000057007300001,
10.17220558795
],
[
8.64498099285,
4.15748840845,
5.912... | [
true,
true,
true
] | Ge64 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1009"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4881/MD_4052734052070448706974881.json | null | {"jid": "Ge-121", "hash": "4052734052070448706974881283662809677542109731814686145148542277787138420452634812861967156986911947950496864604161130629869336403322822993805902076904282", "id": "MD_4052734052070448706974881"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1100572219254455382142785 | 1100572219254455382142785281103065496543641661397107066381639647683364169191674556973649603206741380252304781468155770815383324517302595652113578650525440 | 2025-04-16T21:14:40 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -278.283639 | [
[
-0.76867308,
-0.08503191,
0.01391242
],
[
-0.24149868,
0.56966186,
0.19732199
],
[
-0.62864807,
-0.19597378,
0.72228856
],
[
-0.05980264,
-0.59423658,
0.21958051
],
[
0.2055309,
0.46693367,
-0.1389696
],
[
0.43679055,
-0.12904... | [
[
-0.0011538491799218246,
0.0034288333936972155,
0.0008442957676692121
],
[
0.0034288333936972155,
-0.0017168955309224796,
-0.002948649143089531
],
[
0.0008442957676692121,
-0.002948649143089531,
0.0003463059208309726
]
] | false | null | null | null | null | null | 1.639666 | 0.760126 | null | CO_7315782937957621978373057 | 7315782937957621978373057796197926411641357122913611126797300922666019459019713954696944157021774319654922606101049342264507647747030149613497364856814450 | 9451100899405566912818132581003400137187771044365788985761555614826433659611949702053437938772403768829259683364500421428287715773112638680662282941212444 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.5449539849,
4.3501286207500005,
4.282284858550001
],
[
4.21568975455,
4.1837449156,
10.1688180245
],
[
4.41149785895,
10.22876517975,
4.29726875695
],
[
4.327259677050001,
10.18115430505,
10.20020790425
],
[
10.2008900416,
4.31144333985,
... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_917"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9589/MD_1237779046439011186609589.json | null | {"jid": "Ge-29", "hash": "12377790464390111866095898269237121612250026132022213341309684540083738309299486507282674740239321823559656561587244099945180440143388942029537333507780147", "id": "MD_1237779046439011186609589"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5429543216840430465336343 | 5429543216840430465336343709859489063034648867084097227101329802108845362658158415675414790011740610625356633650000245705584129609045957828971760849278555 | 2025-04-16T16:50:16 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -98.06899 | [
[
-0.14745658,
0.06171458,
-0.25260864
],
[
-0.05121549,
0.0312026,
-0.01507618
],
[
0.1649008,
0.19179133,
0.0594381
],
[
0.06013536,
0.18547299,
-0.17066394
],
[
0.34871302,
-0.04611393,
-0.19125722
],
[
-0.20303985,
-0.139856... | [
[
0.0017428203818164215,
0.0002241061599193197,
0.0016355658895406595
],
[
0.0002241061599193197,
0.0015378451588999747,
0.0012162785829610827
],
[
0.0016355658895406595,
0.0012162785829610827,
0.002381083009496877
]
] | false | null | null | null | null | null | 0.60987 | 0.285465 | null | CO_1056685135930190700392882 | 10566851359301907003928823791328695331701747982502226685885895755962284439545305571257230382825622829548777033773375551072446787036077461000692865011989682 | 12968427293716282201345411981794685085713429799481521296445491502872634509644063651059763889909550492830769909431864870345865178771331605517344447920808689 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
0.012984209613,
0.242053218795,
0.07988938472099999
],
[
10.131877922148,
9.977732839854,
3.335296998381
],
[
10.196798970212999,
10.128176959787998,
7.1002757267579995
],
[
10.098014116554,
3.171765864324,
0.104562467121
],
[
9.850666465494,
... | [
true,
true,
true
] | Li53 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1458"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/0529/MD_9527221284835781901520529.json | null | {"jid": "Li-28", "hash": "9527221284835781901520529926364426813947473268654154040368167407506647570777206869559560430888904255550900794102632341487578356226956572420599592302644234", "id": "MD_9527221284835781901520529"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5432465129038938762511645 | 54324651290389387625116458146445991867244063927463061504569698274724159996662782570274407836375956295046665605711112930114943100769485642890781579537888 | 2025-04-16T18:44:03 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -568.991771 | [
[
-0.39452169,
0.95273286,
0.87695127
],
[
-0.29155778,
0.68734449,
0.3722515
],
[
-0.11348527,
1.28986187,
0.53010269
],
[
0.07945534,
-0.61448633,
-0.56630304
],
[
-0.04878499,
0.48784163,
1.50041497
],
[
0.30197945,
0.8504283... | [
[
0.02896653801927703,
0.0020939701381517003,
-0.0014411457326390666
],
[
0.0020939701381517003,
0.03142281527916801,
-0.002066988094200507
],
[
-0.0014411457326390666,
-0.002066988094200507,
0.0314142768946838
]
] | false | null | null | null | null | null | 2.216631 | 1.323713 | null | CO_7416688915800805063440900 | 7416688915800805063440900119728848703083722751311452887856215327429160010195703909564780425579588274030688245320554132689392564023221749370562872718613200 | 12253210152688356016359981950849879415965834168485028917168430046419662084151304460718306034877413887695522349128492280888691934496503823326302005726701558 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
0.013475872545999999,
9.376835311645,
3.054260206958
],
[
0.019419998655,
9.412188214306,
6.293638834185
],
[
0.015299745899,
3.036541230083,
9.384395408444998
],
[
0.011850451733999998,
3.1624735425289994,
3.1607536205069997
],
[
0.0107258873349... | [
true,
true,
true
] | Mo53 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_656"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6844/MD_4573778852933213700546844.json | null | {"jid": "Mo-8", "hash": "4573778852933213700546844619302524552270153140744106886528604448625341832386632226499691868184021271539548568497180176053145700016949391738294532364027849", "id": "MD_4573778852933213700546844"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5456854721610672515081237 | 5456854721610672515081237149075494676435021778597117541965981692619110282324156636192980939465707969764199523897909851642727216949436977231559611120368608 | 2025-04-16T18:33:43 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -582.521916 | [
[
1.3420341,
0.19371873,
0.21601887
],
[
0.83786108,
0.84279609,
0.37219467
],
[
1.39161475,
0.04251035,
-0.19381348
],
[
0.60006213,
0.36491712,
0.50634633
],
[
0.22126683,
-0.50162417,
0.36691607
],
[
0.00017649,
0.95085743,
... | [
[
0.044246963212209674,
0.0004969864056575803,
0.0011996242955038881
],
[
0.0004969864056575803,
0.041531326282101745,
0.0015830027520521413
],
[
0.0011996242955038881,
0.0015830027520521413,
0.042868307468938945
]
] | false | null | null | null | null | null | 3.044704 | 1.250045 | null | CO_6780177236781146362520557 | 6780177236781146362520557794278417725526698919233811417275469906413243143078551418989520474718803783528258719014112131347291432894695288708555765467815709 | 10183508330069308059970849537267898184981937839697633051512709965335052217336932644628313560474350156493175234748759408164576883410081649410293613707365343 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
9.370343078518,
9.420589371875,
0.002466481581
],
[
9.401764730842999,
9.398202035226,
3.153911732903
],
[
9.33407351412,
9.447711219144999,
6.321639542708
],
[
9.396831767681,
3.086806423682,
9.42630669508
],
[
9.448032523258998,
3.175836013... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_690"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2304/MD_1396085270628059018442304.json | null | {"jid": "Mo-42", "hash": "1396085270628059018442304993978008711772945538167808281692364473937276220883827584654643579545620604665485875524037309785771570349325514906192525271743615", "id": "MD_1396085270628059018442304"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1102031394956621490505080 | 11020313949566214905050808758105470325336952061751171488468114296462947075995890575333454606028858794919417709762193494175760718387869524942038490883901107 | 2025-04-16T21:51:00 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -125.982937 | [
[
0.00223154,
-0.00155676,
0.00161031
],
[
0.00165258,
-0.00884909,
0.00863749
],
[
0.0014222,
-0.00558753,
-0.0001987
],
[
-0.00195819,
-0.00432864,
-0.00397399
],
[
-0.00271203,
-0.00521004,
0.00022574
],
[
0.00010395,
-0.0004... | [
[
-0.0017497657646509581,
0.00020040019672717472,
-0.00018739298533147089
],
[
0.00020040019672717472,
-0.0064484689302489176,
0.000028332750216598346
],
[
-0.00018739298533147089,
0.000028332750216598346,
0.00009382451225941645
]
] | false | null | null | null | null | null | 0.025548 | 0.010295 | null | CO_7618662139494742088668530 | 7618662139494742088668530359020437345826753486584206065453584709771871066152294639901591461803538603197468870182447259488092149392381981073386877808931063 | 8458269408262034946318728189422065995168006894619375640684198058041973356583039282122454409181505424968031899359581760855914028779875123867958023672333141 | [
[
3.866974,
0,
0
],
[
-3.866975,
6.697797,
0
],
[
0,
0,
37.888459
]
] | [
[
-0.011148654469999969,
1.1280965531159999,
2.102695809123
],
[
-1.9447331215100003,
6.437373257046,
2.09712620565
],
[
-1.9342608968480002,
3.3626155882560003,
8.284728333398999
],
[
0.0009618784219999942,
6.685097976888,
8.289274948479
],
[
1.92... | [
true,
true,
true
] | Si24 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1226"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3631/MD_3436639079242136005843631.json | null | {"jid": "Si-60", "hash": "3436639079242136005843631495973601203241701927234148593133348120602574018149601820149459747828376169822268131051850874203795402743787900066327215327499724", "id": "MD_3436639079242136005843631"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1100784373893593126419650 | 11007843738935931264196506116114960932015790502652244775216453338049560361445332175702145640264021000856197102758759601395539624561611241643484005851252070 | 2025-04-16T16:31:02 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -620.876336 | [
[
0.25268568,
0.37680219,
-0.37374561
],
[
0.86761933,
0.21710233,
0.37037009
],
[
-0.5727371,
0.10615419,
0.16791916
],
[
0.63423248,
0.03690954,
-0.14771746
],
[
0.47382001,
0.29933112,
0.14050802
],
[
0.6103641,
-0.22414771,
... | [
[
-0.008222074363700515,
0.0002062967126776339,
0.00038089070335784044
],
[
0.0002062967126776339,
-0.009137280690496017,
0.0004124679585388193
],
[
0.00038089070335784044,
0.0004124679585388193,
-0.009986474769561188
]
] | false | null | null | null | null | null | 1.511668 | 0.724044 | null | CO_1234701239333383103536685 | 12347012393333831035366858828186443034504119271515612714843563457213685219797278542850359783265539453414412442437526104001319817177461683099649692102407407 | 12280327803658430257260025673047099700255496483304820335917193312489500724918236394389311110981041766664619940730726554151115330057390448631600921770001040 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
3.486682513218,
0.003856967045,
0.026082459556
],
[
3.4372051165419992,
10.557670608761999,
3.500317149164
],
[
3.592298185665,
0.002071138468,
6.963396980561999
],
[
3.4676894866010004,
3.4317496370800002,
10.563587549151999
],
[
3.466603110088,... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_115"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7809/MD_2264402469870368792497809.json | null | {"jid": "Ni-116", "hash": "226440246987036879249780917549473592601633466272472371972538808409192154377798136404340602929537027216680164752444728256021885674820845348564521668416500", "id": "MD_2264402469870368792497809"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1102746169180553978635918 | 1102746169180553978635918371166224120990715885776565825453566123764660770862596802037154061070258419823342611208728130447095208061210993145051764090444114 | 2025-04-16T17:27:48 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -440.521522 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0008606265514669031,
-0.042884387880839564,
0
],
[
-0.042884387880839564,
0.006315905549131828,
0
],
[
0,
0,
0.0011962264928338667
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1277073584105160827106587 | 12770735841051608271065878121641808107877156874856376053353496899990259105026502145168036522793621061507459295044139886468776064657477827385949538121471196 | 1130759258911913157017599332098526291897516949736798290940942182821964152113220234019022962881120158502693884356216737354504821705492966353980363881458197 | [
[
10.849222,
0,
0
],
[
0,
10.849222,
0.867938
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.6164037169259995,
0.289312377354
],
[
0,
3.6164037169259995,
3.9057160942799998
],
[
0,
3.6164037169259995,
7.522130660428
],
[
0,
7.232... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_553"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6154/MD_3129672954128782240646154.json | null | {"jid": "Cu-229", "hash": "3129672954128782240646154781474164584189166526936755212738546804460252036197767441489389844432681180874365542459246779857782164235344702734972301227899551", "id": "MD_3129672954128782240646154"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1042296010274237436194501 | 10422960102742374361945011777984237080814228059945600834248341605063168479162203509950461149862287501662642070644974954313001346718562735245797004798015398 | 2025-04-17T18:06:06 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -278.390367 | [
[
0.40401274,
0.18650024,
0.36168896
],
[
-0.39203295,
0.45627368,
0.02089717
],
[
-0.57303489,
-0.19594199,
0.00710746
],
[
0.58147515,
-0.85063775,
-0.77389692
],
[
-0.03485278,
0.68074583,
-0.42670116
],
[
0.10408764,
0.65278... | [
[
-0.00031559450652046363,
-0.004862932762125597,
0.00424618828016792
],
[
-0.004862932762125597,
0.00022327845466960894,
-0.00115480052322581
],
[
0.00424618828016792,
-0.00115480052322581,
0.000331037198467651
]
] | false | null | null | null | null | null | 1.882087 | 0.774512 | null | CO_8987293272259479116543117 | 8987293272259479116543117799789273649027330993757404540758264858627997324571202497465340187763354609355256918551595329900884354310848314886512303153269733 | 7229566806247838922445909159826970920789847776909344354260748333892099538701158268072412418796198952416124769796259773991642150045226741718365412358208865 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.38321806305,
4.3754833192,
4.36939032965
],
[
4.26505800005,
4.50297363375,
10.2797404946
],
[
4.32483173055,
10.05978010335,
4.3130272859
],
[
4.2602136687000005,
10.232834880550001,
10.23584090955
],
[
9.9703276173,
4.3022518281,
4.41... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_899"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3468/MD_9443611208986567722353468.json | null | {"jid": "Ge-11", "hash": "9443611208986567722353468861562084114265681735148537361850424466679809785218326536497743010430487264164322857509571084592634765302778927416033024956887170", "id": "MD_9443611208986567722353468"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1042293839168595449855970 | 10422938391685954498559706556782428592471498466200987542413743052397127863971691069584374014621965938747225443331590652575850381099065754203265595054980247 | 2025-04-16T16:46:49 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -292.943199 | [
[
1.37915109,
-0.8757851,
-0.28951459
],
[
-0.76484904,
0.45232747,
-0.1813478
],
[
2.65847947,
0.50621921,
-0.84812895
],
[
-0.2437444,
-0.29797221,
0.42921018
],
[
-0.23092174,
0.43241529,
0.38833985
],
[
0.71866441,
-0.047541... | [
[
-0.011577275145069949,
-0.005435430143557866,
-0.00012455098733144617
],
[
-0.005435430143557866,
-0.003246388757940363,
0.003506426274772915
],
[
-0.00012455098733144617,
0.003506426274772915,
0.0020944525943241126
]
] | false | null | null | null | null | null | 4.374016 | 1.62082 | null | CO_5670500886089982750058673 | 5670500886089982750058673413194465652288199978152625354717902878853878705691736332748068084314087545794237774999424297185866582615036793028056276127144750 | 3164309158361955946025757665463491419069829232339676217634814751646170531491931346760007527035024290563114621866262164461909378431161281235654857450742621 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.678310867247999,
10.489665613903998,
1.9719248796959998
],
[
0.15639468334399997,
6.328444853968,
10.851728219872
],
[
7.319793990895999,
0.82610605168,
9.567014638112
],
[
0.3445736138239999,
5.4660811356479995,
5.973896280271999
],
[
10.89983... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1310"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5663/MD_2055741406422386436095663.json | null | {"jid": "Si-144", "hash": "2055741406422386436095663927188310767343504771289851339467019603160251863398071370996770437699541457587100030806099703156293309676896166710032224951793393", "id": "MD_2055741406422386436095663"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1100640635072653854667377 | 11006406350726538546673776431203454094183978338892970265467223172669179382452343248833715437767308193745854018938160822563234177342841297027025858717803999 | 2025-04-16T18:26:36 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -439.924988 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.04802710176957789,
0,
0
],
[
0,
-0.08032593841978498,
0
],
[
0,
0,
-0.04802710176957789
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9744331673986361661675426 | 9744331673986361661675426459103577360458516883930373273575165405636967929860684539641350097664091990257494717543673043000782093411497441097432499036598707 | 605402961985453694216807816740832756684441686432214306066576796439156179902566625401477362499907180175677261474591857882960613346452982150530393254181684 | [
[
10.849222,
0,
0
],
[
0,
11.717159,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.905715760947,
0
],
[
0,
3.905715760947,
3.6164037169259995
],
[
0,
3.905715760947,
7.232818283074
],
[
0,
7.811443239053,
0
],
[... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_492"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7285/MD_1429341275606203989047285.json | null | {"jid": "Cu-168", "hash": "1429341275606203989047285431422042366548742369631712936477096161695771705423055719464942884010417478990172619523045428121469049581067117541237804699817143", "id": "MD_1429341275606203989047285"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1042415503132773010281294 | 10424155031327730102812944022784822514835060477351981528662009920721764351954588475778607403948429393327238831014399824653417444585956093154693192809656155 | 2025-04-16T18:41:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -442.401147 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.029160630122458973,
0,
0
],
[
0,
-0.04498233544564777,
0
],
[
0,
0,
-0.029160630122458973
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_5683712142996990390478663 | 5683712142996990390478663323788243956661198950607971773706023272030550815030704488537271547716886144332577630106501397839291449435422675881831940621780394 | 12154959724405322654211662883500514088334191240670162426693363585155071027703498499761448818458118015044001214587756648570644970719815115126646897094902803 | [
[
10.849222,
0,
0
],
[
0,
11.283191,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.761059905603,
0
],
[
0,
3.761059905603,
3.6164037169259995
],
[
0,
3.761059905603,
7.232818283074
],
[
0,
7.522131094397,
0
],
[... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_538"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/8701/MD_1814034817291647019768701.json | null | {"jid": "Cu-214", "hash": "1814034817291647019768701380455606215333314714850880566759829367910790768618512417882845098027915658964421561155560872146261678822197230858634647662438705", "id": "MD_1814034817291647019768701"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1101040373358834525940311 | 11010403733588345259403110118258655253270453615072017158983882328595039486166243290329722118100935483982156559133453231719154350161675481874730893191244702 | 2025-04-16T21:52:07 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -559.280912 | [
[
0.20521758,
-1.772142,
1.13431773
],
[
-1.43544204,
1.38756118,
-0.17476741
],
[
1.66901856,
1.07385032,
-0.10260391
],
[
-2.49664907,
-1.56563297,
1.08464827
],
[
-1.07604356,
1.50155432,
-1.22565652
],
[
0.09677138,
1.133033... | [
[
0.11257022331903947,
-0.005060122520045202,
0.0017144364512249911
],
[
-0.005060122520045202,
0.11164674211179204,
-0.003983349848666073
],
[
0.0017144364512249911,
-0.003983349848666073,
0.11198921995903838
]
] | false | null | null | null | null | null | 5.680768 | 2.867028 | null | CO_1017947715925363087940627 | 10179477159253630879406270983727052619419839200056366118259459483517079302844658978780117395214210620804944795705998804363831954921046346034180220500804206 | 3215985487418091846280038460077760537166853965201094697169076331791495040721030073659297694223787705428760543727552504897461599160034865451442686621038698 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
0.07347469077499999,
0.11964798198099999,
9.226852441254
],
[
0.007021439902999999,
9.351414486154999,
3.298687586623
],
[
9.398088633774,
9.424435571121998,
6.1940251087239995
],
[
0.319962196818,
3.3858744029689998,
9.427280057543
],
[
0.114762... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_738"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7493/MD_1314269201539802749427493.json | null | {"jid": "Mo-90", "hash": "13142692015398027494274933844329774493964917152456858589369146341842548872248565712105799825035648109265041500864655128184494357522814217705265048832630103", "id": "MD_1314269201539802749427493"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5471760341732208170637936 | 5471760341732208170637936381701485712996265449649460487436221185304284616358067874370654194660682558173829245907291368944769980724443020473203282656761859 | 2025-04-16T21:21:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -68.860706 | [
[
-0.00111403,
-0.00696161,
0.00378991
],
[
-0.00043193,
0.00140916,
-0.00343029
],
[
0.00056352,
-0.00047087,
-0.00420407
],
[
0.00014304,
0.00984951,
0.00742416
],
[
0.00286397,
0.00068218,
0.00284596
],
[
-0.00090266,
-0.0040... | [
[
-0.0003994270929259087,
0.000010989843299054086,
0.00017116488060040977
],
[
0.000010989843299054086,
-0.001527847322336861,
0.00001583992031248594
],
[
0.00017116488060040977,
0.00001583992031248594,
0.00031287664137159783
]
] | false | null | null | null | null | null | 0.013827 | 0.006906 | null | CO_3877031367580602218715211 | 3877031367580602218715211912339453752589264154887311336492038884694071621946739537590590447133070313370320590552482836181945202611243580998669407297297652 | 5867961705100384403648318555178908161990823652858443772301127357521604309823833890603327040253352793679535635154275473029408616225499934066926252012830082 | [
[
4.849921,
0,
-0.003558
],
[
2.428732,
10.592081,
-0.020007
],
[
0,
0,
29.930474
]
] | [
[
4.848561892703,
3.272624674489,
0.829104680799
],
[
4.851021684117001,
6.816501951307,
1.738249078635
],
[
4.852051352751,
9.939831244101,
2.729648751471
],
[
4.853938304653,
0.521998935842,
14.846084300516
],
[
2.424150231415,
2.709602608934... | [
true,
true,
true
] | Li38 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 38 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1648"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/2012/MD_1722667791365389222962012.json | null | {"jid": "Li-218", "hash": "1722667791365389222962012412880378154284463107171957763716774077908138228613650155555730538145174027519059316135787305534357365842633535046801144879745865", "id": "MD_1722667791365389222962012"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5460573909059541311164602 | 5460573909059541311164602377224421544210599216174693655053389965380701101994169436915192929650377280526672217219985328802109176352398101004089596253480254 | 2025-04-16T20:24:25 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -334.354057 | [
[
-0.65585481,
-0.45431547,
0.00520371
],
[
-0.11164075,
-0.67046903,
-0.37770478
],
[
-0.22365642,
0.09482363,
-0.69123351
],
[
-0.43741764,
-0.03689627,
-1.01338497
],
[
-0.12871507,
-0.42747616,
0.89569951
],
[
0.0971341,
0.5... | [
[
-0.005440743952216333,
0.0023696894404215242,
0.00013674562289556037
],
[
0.0023696894404215242,
-0.008901447084453675,
0.005728619816844603
],
[
0.00013674562289556037,
0.005728619816844603,
0.001335257575367561
]
] | false | null | null | null | null | null | 1.849142 | 0.971335 | null | CO_7341613642706169521745505 | 7341613642706169521745505679235249722771371004955887714106622689333251292860237303267491924251649273992420425620751991431415982870847008370579074632989307 | 3911337635607558521222893300629334935840684283146394501127844207267336072478433962855789650527667099042300003425753146104088639720660438243737024262313119 | [
[
10.992402,
-0.261522,
-0.126735
],
[
0,
11.047409,
0.130398
],
[
0,
0,
10.837322
]
] | [
[
5.0858656257420005,
5.182785083775,
5.853118499634999
],
[
4.970588305968,
5.202109825898,
0.422890812002
],
[
5.078302853166,
10.587291209257,
5.898431279941
],
[
4.965059127762,
10.677558220044,
0.6068254704330001
],
[
10.494490159008,
4.95... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1221"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0475/MD_1562955283102804659290475.json | null | {"jid": "Si-55", "hash": "1562955283102804659290475034605628803688963236179833316489095987426427417685444061772524475599860768953811169027871183226816398350170783759911151544744045", "id": "MD_1562955283102804659290475"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5492567550847685381756529 | 5492567550847685381756529384909263685407602198265289419349800586609106678334142521435760085030965027922829750692567652779897900961857877556783544822662707 | 2025-04-16T20:35:19 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -439.86968 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.04738178427675132,
0,
0
],
[
0,
0.04738178427675132,
0
],
[
0,
0,
0.06458547956362741
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_3825589241035383853847412 | 3825589241035383853847412075119140591453177963613040359897376854081274059379756043859369557719613314617998686786585425814525136212490431721606053325089430 | 7112570168500016344652772797850655425250702444194941233574614995822223531656032004956418818831348917802088246540212659785390122769400009776664541127761699 | [
[
10.849222,
0,
0
],
[
0,
10.849222,
0
],
[
0,
0,
10.306761
]
] | [
[
0,
0,
0
],
[
0,
0,
3.4355835644129997
],
[
0,
0,
6.871177435587
],
[
0,
3.6164037169259995,
0
],
[
0,
3.6164037169259995,
3.4355835644129997
],
[
0,
3.6164037169259995,
6.871177435587
],
[
0,
7.232818283074,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_643",
"mlearn_Cu_644"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9598/MD_9329387357145761974249598.json | null | {"jid": "Cu-291a", "hash": "9329387357145761974249598640798020438860976426227443266453224828496428799908557533715825272942759997815968678857883811142650620131956495785303141326370821", "id": "MD_9329387357145761974249598"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1043565171306942600505783 | 10435651713069426005057831015502999853677022447670445718686742398573190272922165856112486678629919330320267899139609244534677718028397556280446858780212936 | 2025-04-16T21:29:37 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -3.797589 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0014055707346893776,
0,
0
],
[
0,
0.0014792631157085475,
0
],
[
0,
0,
0.0014055707346893776
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_8353898981626444587810665 | 8353898981626444587810665220476400921302805626089118498291457609369406562844519851117194656441316812149023455757479819321106347826884301971365867524606965 | 3544094142307566390845747416005647143045327911445557183918209209186070838336018919494248821557733576398441332787155643245946948011746643228713698796256094 | [
[
3.426817,
0,
0
],
[
0,
3.40964,
0
],
[
0,
0,
3.426817
]
] | [
[
0,
0,
0
],
[
1.7134085,
1.70482,
1.7134085
]
] | [
true,
true,
true
] | Li2 | Li | A | [
"Li"
] | [
1
] | [
3,
3
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1726",
"mlearn_Li_1727"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/9262/MD_1169654263535127135269262.json | null | {"jid": "Li-269a", "hash": "11696542635351271352692623735506011519361437540532550712342768641016882046383468696974862248732225240353139165974122220724286149219819296612449530939224122", "id": "MD_1169654263535127135269262"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1042710433991753705725266 | 10427104339917537057252664536815100235830834513228919479048511430648949602629781708449662745259592460882254617500673215390150503601836020809061830206953525 | 2025-04-16T20:38:45 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -99.338313 | [
[
-0.26437592,
0.24904804,
-0.20130011
],
[
-0.066584,
0.32193335,
0.09367351
],
[
0.12130453,
0.29220227,
0.02471302
],
[
0.29145178,
-0.13640943,
0.06300275
],
[
0.19431379,
0.05912976,
0.0318391
],
[
-0.12611399,
-0.25173262,... | [
[
0.01454472192233352,
-0.00031350471195191717,
-0.00027295915089663
],
[
-0.00031350471195191717,
0.01500463058685521,
-0.00048768060266030815
],
[
-0.00027295915089663,
-0.00048768060266030815,
0.014846684791919291
]
] | false | null | null | null | null | null | 0.78298 | 0.367029 | null | CO_1073516071778124459390930 | 10735160717781244593909301846852791519469452415906818106443510673193205659873970742457811540301085607732863808670962539289669100254549915750577037174215102 | 2313747368684653013415657269590989999879295257939980654143652210195420658253369358549288023985871162862304014367772627005892790556883278546368044219489465 | [
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] | [
[
0.266881307408,
9.62352872696,
0.065539172598
],
[
9.756353989372,
0.034273324698,
3.039705435502
],
[
9.781019269382,
9.745971742736,
6.3403764814759995
],
[
9.846439333988,
3.4533873430499997,
0.137133001456
],
[
9.564242723942,
3.142704071... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1499"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/8548/MD_2863716037850207868408548.json | null | {"jid": "Li-69", "hash": "2863716037850207868408548877835968639952969494784876646279922517259899257665317070379715362649111028973690546801493063600764847223658825314516377991632309", "id": "MD_2863716037850207868408548"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1044589744036430603249252 | 10445897440364306032492520103102537459311982760035541839259765819503826008882542568151682817925259751828833752702664983870703220135423838919500192181790893 | 2025-04-16T18:27:12 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -294.437545 | [
[
-1.78878379,
-0.157241,
1.05033991
],
[
0.60979898,
-1.37587441,
-0.74752666
],
[
0.78731257,
0.38399267,
0.20994016
],
[
1.25754718,
0.5356283,
-0.20654878
],
[
-0.31738878,
1.45246719,
-1.2410352
],
[
0.09878445,
-0.88795674... | [
[
-0.024717067004901335,
-0.009164309558248674,
0.00014060674527101427
],
[
-0.009164309558248674,
-0.029197553742010014,
-0.003596629251226183
],
[
0.00014060674527101427,
-0.003596629251226183,
-0.01889716454911336
]
] | false | null | null | null | null | null | 3.500141 | 1.304644 | null | CO_1008016034763981086451562 | 10080160347639810864515621902569928134596418767886626854632361408418621817746703432578040280437823304436844472580183107142845512603977790712715882999710969 | 6486103494615826606853830248773602327526151625095879279715344496403947430897997489036347721417456565634927653266630608824790149855112008766422545302231611 | [
[
15.487164,
6.888541,
15.69033
],
[
0,
9.116478,
0.323449
],
[
0,
0,
9.053972
]
] | [
[
6.991664700636,
4.331515046211,
8.411903974723
],
[
13.616097768504,
14.894825393406,
18.64095024387
],
[
3.02727594708,
8.255307447356,
8.382968522953
],
[
14.530181162112001,
12.640674707706001,
22.402715087939
],
[
12.558959441028,
7.70899... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1178"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4017/MD_1018386991772347143124017.json | null | {"jid": "Si-12", "hash": "10183869917723471431240174866124843626373360879382786346483769389469105256309591517020134015188963771050865690046418229108650320914261121199790999299496058", "id": "MD_1018386991772347143124017"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1045055599516642853747449 | 10450555995166428537474496432513561322972027660658104252874233890705621002530309190775854700385508093924544169792924963341953294318916505840624970242925631 | 2025-04-16T16:04:42 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -96.553443 | [
[
-0.05391147,
-0.01686411,
0.17263174
],
[
0.63477568,
0.38386975,
0.21094834
],
[
-0.04033243,
-0.08703657,
-0.38264482
],
[
0.05625316,
-0.17599636,
0.20950319
],
[
0.61496957,
0.09958771,
0.19778781
],
[
-0.48817235,
-0.1702... | [
[
0.005039486405667567,
-0.0013969049422793824,
-0.0015093750393090244
],
[
-0.0013969049422793824,
0.009127598543222983,
-0.0026976911246163657
],
[
-0.0015093750393090244,
-0.0026976911246163657,
0.004974343537743377
]
] | false | null | null | null | null | null | 1.162431 | 0.486761 | null | CO_4087136485664402792480510 | 4087136485664402792480510928570489810089000628127301599411169703539457459917332395855534204518848438052698443290775836500813136030256873954351349057845178 | 13276255906573873765570997660084575813765180957060441855054941764139971011801654688740155909291400071141280513617422552586962949761649559027771065777687109 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
7.012028335373999,
2.062679969091,
5.056357580742
],
[
1.677142495689,
6.520643338475999,
2.6881528883819996
],
[
2.2996546450919997,
0.548605987164,
8.987622604043999
],
[
6.568930616823,
8.644635917331,
10.009715322915
],
[
7.349741150723999,
... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1584"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/0200/MD_9609011414329485541390200.json | null | {"jid": "Li-154", "hash": "9609011414329485541390200362396585078687202480796780628572567098976704419898379772075055423144989773548849942738761036924038586077005283999850639168169441", "id": "MD_9609011414329485541390200"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5504746955962303617077508 | 5504746955962303617077508524932303414737474370001354969384445815202604796203967358142374032333328868110454700973398948812072779523686080818445467933676323 | 2025-04-16T18:47:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -158.881502 | [
[
-1e-8,
0.19885598,
-0.12501574
],
[
-2e-8,
0.3036794,
-0.0599723
],
[
-2e-8,
0.27650482,
0.0043818
],
[
-1e-8,
0.21561687,
-0.12030237
],
[
-2e-8,
0.35111287,
-0.04712221
],
[
-1e-8,
0.10742382,
0.05606249
],
[
-2e... | [
[
0.002527073543226677,
-0.000528034368381666,
3.1207545629416294e-11
],
[
-0.000528034368381666,
0.001386564053650183,
-8.113961863648236e-11
],
[
3.1207545629416294e-11,
-8.113961863648236e-11,
0.0027593120837030756
]
] | false | null | null | null | null | null | 0.368314 | 0.237741 | null | CO_6221849605336200846051146 | 6221849605336200846051146905239198612401280540368425425562225651402482801111402279061105602219064573334650168184309097610300706326125997956704915517844686 | 11234726309066663250040081424933937685756777378849761285865784789583564988766947486027406616932257459684496522036110152151405166609195058059920359315900681 | [
[
4.05497065,
1e-8,
0
],
[
-9.7e-7,
15.71675335,
-4.35337348
],
[
-1e-8,
0.14466041,
26.02678501
]
] | [
[
-2.142170012e-7,
3.4586944039492065,
17.39607134972524
],
[
-5.890530179e-7,
9.537377848495975,
7.793816837923342
],
[
0.0000036218006710999992,
7.00871347218491,
12.87173536260811
],
[
-1.33257374e-8,
0.21016313685870897,
8.574169965423339
],
[
... | [
true,
true,
true
] | Ge36 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_1060"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/8852/MD_9571319079829880902648852.json | null | {"jid": "Ge-172", "hash": "9571319079829880902648852125742755000615917588037643328009780961380105358110271836874098553895884773232920633488174365759207679835992837368717549535790988", "id": "MD_9571319079829880902648852"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5501273553214737660477071 | 5501273553214737660477071683187559702366340131444996927385834215316175022179917869756744085341067709957504298580049284749875083580986651624551987559778939 | 2025-04-16T15:44:05 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -382.592926 | [
[
2.41976801,
-0.24664267,
0.66638033
],
[
-1.20935845,
5.10906903,
-0.03660234
],
[
-0.93489626,
-0.97459204,
2.30272526
],
[
1.78658406,
-0.59652677,
1.88381273
],
[
-1.15498108,
-3.57726865,
3.06875936
],
[
2.57376888,
-1.821... | [
[
0.13253104093103993,
-0.001265397381087537,
-0.002748816155987189
],
[
-0.001265397381087537,
0.13603619155369467,
0.002829768248481984
],
[
-0.002748816155987189,
0.002829768248481984,
0.13494824101979558
]
] | false | null | null | null | null | null | 7.1057 | 2.696201 | null | CO_8430922166462265239474215 | 843092216646226523947421537888852338340281686143169319354096924239475039446275140860802762199512603568146342658850391252679681526083294910107579204484492 | 9609707493415142375718129839849007544303689405321378611592106986724443461847090953701270486905106469941301824327733178355123398789250327353375162068422283 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
0.8142696708110001,
4.421374815384,
8.954673666205
],
[
1.110577222817,
6.5366602177679995,
5.867630781917001
],
[
3.313002972344001,
7.549550328672,
4.64757342115
],
[
2.293132287149,
3.062563110072,
0.827886669591
],
[
7.959857508104,
8.653... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_388"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2252/MD_1453245604153502476222252.json | null | {"jid": "Cu-64", "hash": "1453245604153502476222252141922956772188719845361735722785626610137331324555474862356084798061448086751242791184097374100829356280026420628094421987883246", "id": "MD_1453245604153502476222252"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5498573501343276382869908 | 5498573501343276382869908461913100861122667968609002016687318469044734412483363564888262669038076164824867101664955850586555560600200713154818373842839237 | 2025-04-16T21:23:51 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -335.030047 | [
[
-0.48583441,
-0.16400751,
0.02609509
],
[
-0.37579628,
-0.76564038,
0.98391398
],
[
0.2120952,
-0.86600429,
-0.65838421
],
[
-0.51853496,
0.13415322,
0.0076314
],
[
0.28043913,
0.68500816,
0.44730951
],
[
0.14172942,
-0.709923... | [
[
-0.006807138612816788,
-0.0004664995171548568,
-0.0016037150877392208
],
[
-0.0004664995171548568,
-0.004244047891926398,
-0.0016794730587545471
],
[
-0.0016037150877392208,
-0.0016794730587545471,
-0.015394971671527714
]
] | false | null | null | null | null | null | 1.781089 | 0.83389 | null | CO_1292439285863121721872847 | 12924392858631217218728472757181437240980924106239163347902914715005157591864427119012609065682777676853573202651401217097835313543166542356730474690997005 | 3809019692002421593813190056921809038232341156291873109121067439946322752488831148368532418727599239740822474306315268805794180916700118300155235635633326 | [
[
10.975139,
0.160088,
-0.039014
],
[
0,
10.877325,
-0.062775
],
[
0,
0,
11.12344
]
] | [
[
4.64336180812,
5.1550114242400005,
4.47049569616
],
[
4.684013722976,
5.119285002017,
9.959166422909002
],
[
4.588134908672,
10.469671778474002,
4.458814117858
],
[
4.559599547272,
10.436841121174,
10.125049256558
],
[
10.087645359904,
5.0201... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1223"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6221/MD_7694644543769544325036221.json | null | {"jid": "Si-57", "hash": "7694644543769544325036221713102999272013885272146178286913046228178724289901963258895661201241246503773217537385683076942441856601996777522401075856175152", "id": "MD_7694644543769544325036221"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5510952526365738538026307 | 5510952526365738538026307644880253723457911984175767406959497355962465576141494158539185430360513022705871011993815272302185655578618626273224548315236001 | 2025-04-16T17:45:47 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -611.498397 | [
[
-0.31151119,
0.81712099,
-0.88262158
],
[
-0.12176842,
2.10828668,
1.37097427
],
[
0.04660915,
-0.55107831,
1.7556223
],
[
-0.3037896,
-1.39512321,
0.01678274
],
[
-2.22983822,
-0.17203591,
-0.01225108
],
[
-0.04476278,
-0.254... | [
[
0.013446515877408565,
0.0002940767040806891,
0.0009101127497865434
],
[
0.0002940767040806891,
0.016481506206734435,
0.0027955973778743086
],
[
0.0009101127497865434,
0.0027955973778743086,
0.015024492491957852
]
] | false | null | null | null | null | null | 3.593808 | 1.467688 | null | CO_1824555202354220560139421 | 1824555202354220560139421230768765042436255195995542533684095746124999864341135701310387533207455133908817424656190253749715704805260501322346138654065201 | 7812945216850069650442457722291243192672223051953122278932411893351416841521255908636212139052323982273923173805021434522045588333377821117890429531936994 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
3.5078761922829993,
10.4391719007,
0.072340492253
],
[
3.4535269327449996,
10.321412884948,
3.4004917713389995
],
[
3.538611079229,
0.108597398141,
6.954475901526999
],
[
3.5085124231349996,
3.6134286354490004,
0.038575820951999996
],
[
3.8494317... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_124"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5210/MD_1289661937939371746125210.json | null | {"jid": "Ni-125", "hash": "1289661937939371746125210537204927854284991289243523358356379959363857866297703457828861574060660945080602504025496455305568940719511902565491911724245935", "id": "MD_1289661937939371746125210"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5514087193780569213425413 | 5514087193780569213425413549761548009258304718837361401045792607479688349569298326957910045600345663661843630542996591015772814222410919980834996867334144 | 2025-04-16T17:11:48 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -346.965831 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.007921431286185448,
0,
0
],
[
0,
0.007921431286185448,
0
],
[
0,
0,
0.01973926969687561
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_9355228762743621617984905 | 935522876274362161798490589023441874811958986254274832324894790656769514651286544076783085512339574889148955083118423525602957846154632099404664892081929 | 7379287167715668069187281080951145510590362590865863743285460156985857071741241695228590522225337300526438852650705210753553053598378732687796738798035496 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.716475
]
] | [
[
0,
0,
0
],
[
0,
0,
5.3582375
],
[
0,
5.468728,
0
],
[
0,
5.468728,
5.3582375
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.3582375
],
[
5.468728,
5.468728,
0
],
[
5.468728,
5.468728,
5.3582375
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1347"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4818/MD_1298200641803930078074818.json | null | {"jid": "Si-181", "hash": "12982006418039300780748180089175790412764199101846646253262494381426451635962940358338798379279754165733220110699729101239980261684881208721105662705368367", "id": "MD_1298200641803930078074818"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5515348547076719253571289 | 5515348547076719253571289779852282266204115414991090810986062993745133877735861674433127229996709663538371434475610157814575751158392924501575176197463939 | 2025-04-17T18:26:41 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -335.295834 | [
[
1.04327667,
-0.29032443,
-0.57947997
],
[
0.17774565,
-0.08282672,
0.27822257
],
[
0.09944247,
-0.71452377,
-1.03944394
],
[
-0.67484385,
0.74395088,
-1.068105
],
[
-0.57854807,
-0.01924577,
0.41851771
],
[
-0.05351334,
0.5243... | [
[
0.0031784673199495486,
-0.0011429320876531418,
-0.0013300041720344146
],
[
-0.0011429320876531418,
-0.004921305714761307,
-0.0003285955637881694
],
[
-0.0013300041720344146,
-0.0003285955637881694,
0.002885120791296969
]
] | false | null | null | null | null | null | 2.060362 | 0.835719 | null | CO_8749120275825895627610052 | 8749120275825895627610052513713837889733513989888972819871564687291451619542547499319027562516735992087163233805230621380713211126528839695966168288328225 | 12256824544314439018258078125985890299290206635172410713052900892080677444344964080101107164133993612048493145309978784718673275457797896193990055497763932 | [
[
10.853038,
-0.069463,
0.075827
],
[
0,
11.063298,
-0.007367
],
[
0,
0,
10.827283
]
] | [
[
4.817511625668,
5.505395552154,
4.977206623993
],
[
4.919106914386,
5.509878679283,
10.308422643378
],
[
5.047075085444,
11.021281489762,
5.10715359648
],
[
5.091507423016,
10.81350495425,
10.508099378741
],
[
10.537854923442,
5.364832732347,... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1222"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5959/MD_2577652336265078218585959.json | null | {"jid": "Si-56", "hash": "2577652336265078218585959403519953146211733637743910579737673086793832177050553324967574697623500681009289069168677172247134492412185302362751488647270821", "id": "MD_2577652336265078218585959"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5521048135828294752395425 | 5521048135828294752395425495573600651650777844161220001922908474314870841708536354067544071136659456352079271233893023069604128657387478724399032439391515 | 2025-04-16T18:06:19 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -277.980067 | [
[
0.22071949,
-0.42776655,
-0.84521914
],
[
-0.29506143,
-0.054206,
0.38828808
],
[
-0.42224182,
-0.10323353,
0.11273481
],
[
0.32434478,
-0.56824422,
-0.13151658
],
[
-0.42019145,
0.01711433,
0.90426556
],
[
0.01976773,
-1.0605... | [
[
0.0004783606064712837,
-0.0003359147755702915,
-0.0030628645970066076
],
[
-0.0003359147755702915,
0.001074957777838522,
0.0009046209894613887
],
[
-0.0030628645970066076,
0.0009046209894613887,
0.00043867119322279406
]
] | false | null | null | null | null | null | 1.555261 | 0.893753 | null | CO_6494068290073847813816135 | 6494068290073847813816135748592999999015642151173946888919915210680652126203992487324315388287698725461774830811596631418592995234631716396130618972854279 | 1865665884806430107614733943684717983501455915260732753698597758431771147265635387404158778191343895601310887604218548157469226619954344552501736199196783 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
4.1481581569,
4.3054428435,
4.3709742757
],
[
4.3439893846,
4.3690087952,
10.2515069453
],
[
4.51430405075,
9.97679057965,
4.3389600668499995
],
[
4.206775722400001,
10.16184634955,
10.16223944565
],
[
10.18540899225,
4.2529067059,
4.2664... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_919"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4774/MD_6061817276312797627684774.json | null | {"jid": "Ge-31", "hash": "6061817276312797627684774652416042221906970479838300182714348517676861969520578603756566900998295922780965290080062644734225435990724612631792057790655343", "id": "MD_6061817276312797627684774"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1103237635069965908748089 | 1103237635069965908748089342630219019480022897004746162321966094407206174524052713616706062245149426459329059292887936238268413813681923018623074962188617 | 2025-04-16T21:13:01 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -427.821905 | [
[
-1.40181703,
-0.06331708,
0.44787724
],
[
0.14350083,
0.53091502,
-0.1670837
],
[
0.15605464,
-0.12153316,
-0.08562943
],
[
-1.06094926,
0.60564203,
-1.65467945
],
[
-0.60926799,
-0.19452819,
0.58405244
],
[
-1.14691528,
-1.00... | [
[
0.021917908459097146,
0.000649335763918794,
-0.0005818112359763127
],
[
0.000649335763918794,
0.0269544368388277,
0.0010061834875577283
],
[
-0.0005818112359763127,
0.0010061834875577283,
0.018851087931191463
]
] | false | null | null | null | null | null | 3.310944 | 1.304536 | null | CO_9263657707251115072951482 | 9263657707251115072951482270802885411972191230731743415647488726858449530463703595002803532211291567699063021116697959927595942576066164447597165209314432 | 9545193811638830572600832413043634942030666218140585770380958936266393652915485054619121740614305820717540526836787289878212416824447241686318750276158758 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
0.28028679233599996,
0.084301137288,
10.903151368951999
],
[
10.796537653905,
0.12311871803999999,
3.765253392061
],
[
10.887147687048001,
0.11115050947199999,
6.987944956634
],
[
0.17635597797900002,
3.5338836008159995,
0.233126029607
],
[
0.066... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_430"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2376/MD_5099076109173753664492376.json | null | {"jid": "Cu-106", "hash": "5099076109173753664492376072811378781889643042198590134283617733480653826686660277593403346923303689894327559073165575609155125956188404383476854534202682", "id": "MD_5099076109173753664492376"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1047225321584499993866654 | 1047225321584499993866654706823744912502284385979021199485166385540278535204951052734859689335675536480956983329588912096604844073221515983243603867651637 | 2025-04-16T18:30:27 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -560.143848 | [
[
1.26405639,
-1.14918139,
-4.27497346
],
[
1.2881081,
-0.82880689,
0.57591136
],
[
0.27293311,
-5.01635039,
3.81375952
],
[
-0.34298803,
-1.3435241,
-2.96499768
],
[
-0.09297938,
-2.61173636,
1.20082341
],
[
-0.7057165,
-0.5801... | [
[
0.1425671467955551,
-0.00026178145689741426,
-0.014499831353424779
],
[
-0.00026178145689741426,
0.18391036057739485,
-0.014148559881420036
],
[
-0.014499831353424779,
-0.014148559881420036,
0.1178444776367567
]
] | false | null | null | null | null | null | 6.307379 | 2.701965 | null | CO_6979158081815109821776849 | 6979158081815109821776849578151037931016763789297279628417306113304576816921038894008202837673819945675657099024888911368887357888362623495744938629501519 | 5118110781286053105856022305002915798587205343362497743465909984753832429223220275494915236117444239719754270350303884938628134068555790814823830759159047 | [
[
10.568971,
0,
-0.001282
],
[
0.000324,
10.567033,
0.00026
],
[
0,
0,
10.568299
]
] | [
[
9.03732269654,
8.500237582563,
1.2400532019469999
],
[
7.201795900183,
4.264896786932001,
10.158875400353999
],
[
8.137582250377,
8.026876772295001,
9.257357426456
],
[
5.128088583419999,
10.429577034736,
3.627573149631
],
[
4.381950022462,
6... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_50"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6855/MD_1258918583481429225816855.json | null | {"jid": "Ni-51", "hash": "125891858348142922581685537418123805238244252014464949392640541082498120824424284775121565608145779217793342087590926617579619305727360061109780897952911", "id": "MD_1258918583481429225816855"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1047982221908974119634021 | 10479822219089741196340210920960961110749693517224840469926384659582113286574431469076885073291018301238358785232905128549408222699217742835577414674901663 | 2025-04-16T18:40:35 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -518.389578 | [
[
-2.95478302,
3.0423726,
-5.54875156
],
[
3.26168998,
1.31974257,
2.5228971
],
[
-2.92077095,
-0.48872696,
-0.64544601
],
[
-6.07825881,
-5.12159533,
1.39803991
],
[
-2.55279591,
-3.41019695,
-1.90125422
],
[
1.18370972,
-3.009... | [
[
0.2287806570395313,
-0.023306718819398716,
0.01433361322457265
],
[
-0.023306718819398716,
0.2727569572084971,
0.015116148672739391
],
[
0.01433361322457265,
0.015116148672739391,
0.23681266788835673
]
] | false | null | null | null | null | null | 8.588274 | 4.303648 | null | CO_1660847369173498654019255 | 1660847369173498654019255845147420539729209144328843898001665744506591985496472379720719174161571615949368510584732669985455754610013878309571896137886272 | 4985800583734728344043387218853085572045060343739615336621131809979012265182922982760764605335109597228769052206081370268689472864909820774422101818057039 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
9.369681570048,
2.4241639391619993,
4.793167522046999
],
[
5.7024014639409994,
2.470110427464,
7.366142516595999
],
[
5.4847746274319995,
5.077852417172,
2.432876950724
],
[
5.984222972403,
0.38555548667899997,
2.4145437159839997
],
[
0.819826347... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_744"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2373/MD_9706250880989228540912373.json | null | {"jid": "Mo-96", "hash": "9706250880989228540912373557567796324692755595604505728560703155157534414682471433674905809000244463113652764743187615359007954446137773624201123266205579", "id": "MD_9706250880989228540912373"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5554809378791937271956564 | 5554809378791937271956564963844370271679601098897151718279226326101819428887571264271060388723670245141758733276730035000291848907704161871381917847348615 | 2025-04-16T21:57:13 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -426.012823 | [
[
0.13816189,
0.98585432,
1.41897682
],
[
1.24985004,
0.35286085,
-2.20417407
],
[
0.52489066,
0.33727353,
-1.02243621
],
[
1.31499127,
1.38679832,
0.21151439
],
[
0.52524605,
-0.72557437,
0.08290717
],
[
-3.32156019,
0.11529226... | [
[
0.025472832096140395,
0.002126397536807697,
-0.003089764190622248
],
[
0.002126397536807697,
0.02796356743592298,
-0.00041985968417396593
],
[
-0.003089764190622248,
-0.00041985968417396593,
0.030012901072036417
]
] | false | null | null | null | null | null | 3.338511 | 1.382827 | null | CO_7997175429754884182694598 | 7997175429754884182694598149596194400938902899407588242635014432956571925985407307160082196540181690261116786294805819954632117628206474980807857409738837 | 7057978853848967298527016154489989298184001938919180961825574452573564693475047745704578455568621812597669802561376610713287379793858246309898669744721844 | [
[
10.911091,
0,
-0.005015
],
[
0.005996,
10.909944,
-0.005924
],
[
0,
0,
10.911182
]
] | [
[
10.858759736706002,
10.836771005591999,
0.023814169976
],
[
10.653936414888001,
10.717067100024,
3.748025163286
],
[
10.796813947054,
0.010397176631999999,
7.336598867874
],
[
10.813336098622,
3.469864049424,
10.736962081808
],
[
10.6993642012820... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_475"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/4417/MD_8056340978195883259454417.json | null | {"jid": "Cu-151", "hash": "8056340978195883259454417158766763657923026560830381628198832136821528771375094253538271176664130571398939834756581573552251103238376118951384389122207874", "id": "MD_8056340978195883259454417"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5532634053846547039264041 | 5532634053846547039264041519869620470049327709664575058025213131352082444817130318469375093186193619797018589656344422194614862980973367679457512435379247 | 2025-04-16T17:14:02 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -442.804274 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.0017288899638398718,
0,
0
],
[
0,
-0.001985793625181826,
-0.005174830054541763
],
[
0,
-0.005174830054541763,
-0.0006195780522027201
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_5363644676483256221788625 | 5363644676483256221788625205649959952975043665636350374489477363246410415817360664814633631501391881528497059766485554163029532521761762437690463798288162 | 2752815239881178224611663441568108522651925678142580928953202847690962680464659254166272005951436047883200386634047830375249820402747136984599972066625414 | [
[
10.849764,
0,
0
],
[
0.108487,
10.848679,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0.036162297171,
3.616222717107,
0
],
[
0.036162297171,
3.616222717107,
3.6164037169259995
],
[
0.036162297171,
3.616222717107,
7.232818283074
],
[
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_535"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1222/MD_1082449044541288132861222.json | null | {"jid": "Cu-211", "hash": "10824490445412881328612220331617821264459271569000741441513877352203097644277303999732119527989245081687589950706132765162837355398815473973481988946773271", "id": "MD_1082449044541288132861222"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5551010500175171729878916 | 5551010500175171729878916478110448528102297719674416765942541309432436026068661487623458851608267658380822741666121918038027031265348614547325761531826669 | 2025-04-16T17:55:11 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -619.179482 | [
[
-0.00245162,
0.00176218,
-0.00038493
],
[
-0.00197377,
0.00364283,
-0.00166585
],
[
-0.00160664,
0.00336106,
0.00217225
],
[
0.00009866,
0.00020641,
0.00009031
],
[
-0.00007169,
0.00037533,
-0.00375042
],
[
0.00063356,
-0.0001... | [
[
0.00781678264893578,
0.000013742436204696366,
0.00006912309701829349
],
[
0.000013742436204696366,
0.029215750693345782,
-0.08608264483420928
],
[
0.00006912309701829349,
-0.08608264483420928,
-0.011901356805767715
]
] | false | null | null | null | null | null | 0.006348 | 0.003811 | null | CO_5631802287020390677376906 | 5631802287020390677376906763181348466741645858845893694778161998159054231841895089483072325746980428399063005351775371116459120395962134605344268042110619 | 7425495823849512395662057406150956106449946828916987482379524908943769856862235016563359736676479400456994326319976091838918817596040189127953838844497279 | [
[
10.576598,
0,
0
],
[
1.047188,
10.471879,
0
],
[
0,
0,
10.524108
]
] | [
[
0.174531682396,
1.7453166572930001,
0
],
[
0.174531682396,
1.7453166572930001,
3.508032491964
],
[
0.174531682396,
1.7453166572930001,
7.016075508036
],
[
0.523594,
5.2359395,
0
],
[
0.523594,
5.2359395,
3.508032491964
],
[
0.5235... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_215"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1990/MD_9127541094266301344001990.json | null | {"jid": "Ni-216", "hash": "9127541094266301344001990522395307977048028640194489548767521753741081180899334228261148097147215182123059899537733486820771766273037159386428866280912382", "id": "MD_9127541094266301344001990"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5555670751691476329126256 | 5555670751691476329126256992117437502011106227864429751316862462524533919607668609108143072020219362047714046711817432232897291602864840170950416586939556 | 2025-04-16T20:04:36 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -166.729821 | [
[
0.00088822,
-0.00121228,
-0.01478701
],
[
0.00063697,
0.00402417,
-0.0106041
],
[
0.00173745,
-0.00266503,
-0.02892482
],
[
0.00051181,
-0.00742627,
-0.00852063
],
[
0.00151116,
-0.00695956,
-0.02515762
],
[
0.00049611,
-0.007... | [
[
-0.010338115801321272,
0.00015136286901934053,
-0.00022233356508605972
],
[
0.00015136286901934053,
-0.01130598483015887,
-0.000009092630494586731
],
[
-0.00022233356508605972,
-0.000009092630494586731,
-0.00665012041848414
]
] | false | null | null | null | null | null | 0.040857 | 0.016001 | null | CO_1174654943391468094209560 | 11746549433914680942095607742893313442829529832643374013409700234498235391915250946504086285897299597457619104526801539419547994206311445373091780410446018 | 7688110341732335805135605926829311423411939865279922152505308511055846118043322120309092160062734589914721906704609996588106137134746596803534462233660591 | [
[
3.499603,
0,
0.210214
],
[
1.743459,
6.322179,
0.210709
],
[
0,
0,
29.235547
]
] | [
[
2.838853382631,
5.203007906883,
11.210258649247
],
[
1.2123239794990002,
1.8590557014870002,
9.052928902919
],
[
1.032352704707,
3.741731063718,
12.049097522564
],
[
2.9025933614180004,
0.364650640362,
10.149144082476
],
[
3.012016303208,
3.3... | [
true,
true,
true
] | Ni30 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 30 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_37"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/0978/MD_1253555175320281353040978.json | null | {"jid": "Ni-38", "hash": "12535551753202813530409784036010477388037888800112430863453609054604988535589249858504152619607304492082204208255823845487681917917373193590412226651562996", "id": "MD_1253555175320281353040978"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1104908691719053865262255 | 11049086917190538652622552602365848661467406214694442732830485663858327679790902642379089671295527829924773413780821994464612777200836133368021538694818572 | 2025-04-16T16:31:50 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -624.21464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.003180229429047477,
0.00805131595514042,
0
],
[
0.00805131595514042,
-0.0025331767217858033,
0
],
[
0,
0,
-0.00265853185267001
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2562694924436850148600410 | 2562694924436850148600410039705175100805146502393461568905862251032237549971873614408871020655855978723803185964253942797496901385169895966222444599596072 | 12025918633831521440000987580701229747125185137724708532428173832198547095102965808115782590382823641856356535714244283750114329382993750339108310964350830 | [
[
10.524108,
0,
0
],
[
0,
10.524108,
-0.105241
],
[
0,
0,
10.524108
]
] | [
[
0,
1.7540215080360002,
-0.017540201747000002
],
[
0,
1.7540215080360002,
3.490492290217
],
[
0,
1.7540215080360002,
6.998535306289
],
[
0,
5.262054,
-0.0526205
],
[
0,
5.262054,
3.455411991964
],
[
0,
5.262054,
6.963455008... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_206"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3384/MD_1074418628894669176823384.json | null | {"jid": "Ni-207", "hash": "10744186288946691768233842365345055415975509608330887994556078101093657252717793987521252985883425853588487821547825303264641440347640354509444118866559032", "id": "MD_1074418628894669176823384"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1104541208486862691472045 | 11045412084868626914720456316700471271018603873363571877197863767845680948910661391707260353979136502119920279927929141808012861740245120171882721968936643 | 2025-04-16T17:10:24 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -582.322875 | [
[
0.91433733,
-0.62881961,
2.72610866
],
[
0.13619917,
0.02198587,
0.22641946
],
[
0.029965,
-1.32792179,
-0.81514791
],
[
0.46878429,
0.28886028,
1.62916143
],
[
0.43829845,
-0.44351279,
0.03555797
],
[
0.10948055,
-0.23397386,... | [
[
0.04362143916761366,
-0.00010928882479421586,
0.003530877886094292
],
[
-0.00010928882479421586,
0.045402035615573,
-0.0005927311556486295
],
[
0.003530877886094292,
-0.0005927311556486295,
0.0449420114269589
]
] | false | null | null | null | null | null | 2.943314 | 1.290965 | null | CO_6169221211246282918670980 | 6169221211246282918670980001736134809115893302351011689935161987482637755187162015171404605498752481346276832155702584830483097275016110641708417690856884 | 9827371832305852542903211742401340831949942494295267964479859838633457137439428542243826203025952715261032311378917826222202452353782623632101965360855976 | [
[
9.450121,
0,
0
],
[
0,
9.450121,
0
],
[
0,
0,
9.450121
]
] | [
[
9.400186560636,
0.036657019358999995,
9.283090111324999
],
[
9.448023073137998,
0.021886480235999997,
3.1333955202119994
],
[
9.441171735412999,
0.082622407903,
6.303259057362999
],
[
0.000264603388,
3.089112253206,
9.338543421353
],
[
9.41833079... | [
true,
true,
true
] | Mo54 | Mo | A | [
"Mo"
] | [
1
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Mo_676"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3942/MD_1589747739323720439813942.json | null | {"jid": "Mo-28", "hash": "1589747739323720439813942252526083209260938525646994114773780209344223211783025988784339557769014261488563826763460650319332363796201414959822975926741851", "id": "MD_1589747739323720439813942"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1049514555994103459122123 | 10495145559941034591221236097957107010964756798542559025342114513075217882320248873348401319443796144062135086771345807579258286193608366821288597242880591 | 2025-04-16T19:00:56 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -621.009308 | [
[
-0.00101616,
0.004095,
0.00001429
],
[
-0.00174906,
0.00173991,
-0.00218454
],
[
-0.00179168,
0.00165009,
0.0021328
],
[
0.00011265,
0.00003624,
0.00001983
],
[
0.00001424,
-0.00004033,
-0.00292876
],
[
-0.00017625,
0.00008832... | [
[
0.003961061095019069,
0.00001880091720784146,
0.000057286561798767703
],
[
0.00001880091720784146,
0.01772768931418925,
-0.06967137104039312
],
[
0.000057286561798767703,
-0.06967137104039312,
-0.008529578807095773
]
] | false | null | null | null | null | null | 0.006458 | 0.00352 | null | CO_2896415478624877179670718 | 2896415478624877179670718984168115173494085464644322669402408589868271248880063275267586011341239434054494781165331114252819298395572425380575223084777491 | 12910572176574477478194285246033038139531506682188446405037894698410160121400199535816717387443359039704645566469035268546930562067317388798966990721448266 | [
[
10.557731,
0,
0
],
[
0.839247,
10.490592,
0
],
[
0,
0,
10.524108
]
] | [
[
0.139874779749,
1.748435496864,
0
],
[
0.139874779749,
1.748435496864,
3.508032491964
],
[
0.139874779749,
1.748435496864,
7.016075508036
],
[
0.4196235,
5.245296,
0
],
[
0.4196235,
5.245296,
3.508032491964
],
[
0.4196235,
5.2... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_259"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/6987/MD_9574779291852312477436987.json | null | {"jid": "Ni-260", "hash": "9574779291852312477436987683984948369197500639778506688005300958032151772077366440325474953132936969185943758382669690046579279266982175098140024611866314", "id": "MD_9574779291852312477436987"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1103824533861475300028845 | 11038245338614753000288456585140837189834894119534674406728113197009163773571015450428250401003619559593194093451629358902666530355571322544493369361978361 | 2025-04-16T20:11:06 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -294.879657 | [
[
0.76575152,
1.3477545,
0.41619521
],
[
-1.17609312,
0.6240314,
0.21611547
],
[
-0.07149011,
0.10850583,
0.69135107
],
[
-0.69267649,
0.68195662,
-1.04651358
],
[
0.80500193,
1.66595797,
0.08874504
],
[
0.42241427,
-0.2091556,
... | [
[
0.029032696967437866,
0.004517663980383055,
0.0024110010468578673
],
[
0.004517663980383055,
0.01518945669538508,
-0.005609425404992154
],
[
0.0024110010468578673,
-0.005609425404992154,
-0.008410013649601247
]
] | false | null | null | null | null | null | 8.446407 | 1.769289 | null | CO_1789345450080037628029958 | 1789345450080037628029958109512230274563649197889747724774597333277995737986592814310978264669017159680330118996867611846873444595466077888419181973669372 | 1296202686858152455270785314548031097452776061791821538008310630923160945801949400641998387539510508178546411054084262410356353169179242800162796814624575 | [
[
14.221725,
-4.553182,
3.318283
],
[
0,
9.082515,
0.378626
],
[
0,
0,
8.892528
]
] | [
[
7.598994767174999,
-1.0753608438259996,
8.592464568097
],
[
7.403702039475,
-0.5617988537019997,
2.195315727101
],
[
12.067631422875,
-0.5247654443099997,
9.669833903509002
],
[
11.2185517752,
4.242536640006001,
7.918947616948
],
[
4.870642156274... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1176"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/5346/MD_7460591678611071300125346.json | null | {"jid": "Si-10", "hash": "7460591678611071300125346006194876664077052440744091949606523560555276221217919170442422952949559503916835182498229479294564589819833095669739324693451781", "id": "MD_7460591678611071300125346"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1103774847477919204045340 | 11037748474779192040453407089047960978502789959334057255413447083555127334660714192748057583863020566050431353714515968822191212316189705601879980394364411 | 2025-04-16T18:14:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -99.002486 | [
[
0.00050375,
0.00590605,
-0.01724481
],
[
0.00032018,
-0.0044866,
0.00159389
],
[
-0.00058376,
0.00139704,
-0.00327582
],
[
-0.0005934,
-0.01038215,
0.00544502
],
[
-0.00072987,
0.00789931,
-0.00643536
],
[
0.00089977,
-0.00212... | [
[
-0.015347851423347896,
-0.00008828755092517201,
-0.000007541740306987259
],
[
-0.00008828755092517201,
-0.0132969918193928,
0.000025620034312761334
],
[
-0.000007541740306987259,
0.000025620034312761334,
-0.009357453576194389
]
] | false | null | null | null | null | null | 0.019332 | 0.008237 | null | CO_1076417303643867644032978 | 10764173036438676440329780145801539952777975732562212560274420400151561108473913011597112339602706016696440953860624275728145052248309247162217297328312317 | 8672817865968460088189980745972094917272619303034165160813220108014571529178717244165264973268542230600663497401269103129782849324251767440489262387210861 | [
[
2.479992,
0,
0.000095
],
[
-0.000185,
7.440219,
-0.000041
],
[
0,
0,
21.043853
]
] | [
[
2.4798696991280003,
3.3228018054,
19.892578402544
],
[
2.479800019768,
6.623818649567999,
18.712273629256
],
[
2.4797732130670003,
7.402697975583,
20.96749697519
],
[
2.4799255650710004,
2.472362453043,
17.549076488658
],
[
2.479845710813,
5.... | [
true,
true,
true
] | Ni18 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_44"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/7647/MD_1244502929259717000357647.json | null | {"jid": "Ni-45", "hash": "12445029292597170003576474850116984733766998849752649377882345831210697671408692738182110156048968861715872371623394867340350687316186651601889373425354691", "id": "MD_1244502929259717000357647"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5569594788116605077257716 | 5569594788116605077257716859499989050652932484304912249831231259729959135224466636554648559868225959390640781064730643642747220430233855513539768998165308 | 2025-04-16T15:43:53 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -344.595123 | [
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
-0.7381676,
0,
0
],
[
0.7381... | [
[
0.00442503982267571,
0,
0.049827724542714794
],
[
0,
0.002183497259030782,
0
],
[
0.049827724542714794,
0,
0.010181563679199581
]
] | false | null | null | null | null | null | 0.738168 | 0.738168 | null | CO_4985972126221771064587860 | 4985972126221771064587860945109678432387794008459495299023940277764584420861489617531141588273422534798852560746969767384569854456485522820977322306011966 | 9536452414274150464559827159872280437610764806442648348000022412096359226926127593448936735111759091328977060766550530098429529286776649032318506613189507 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
-0.874996,
10.9024
]
] | [
[
0,
0,
0
],
[
0,
-0.437498,
5.4512
],
[
0,
5.468728,
0
],
[
0,
5.03123,
5.4512
],
[
5.468728,
0,
0
],
[
5.468728,
-0.437498,
5.4512
],
[
5.468728,
5.468728,
0
],
[
5.468728,
5.03123,
5.4512
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Si_1373"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1289/MD_7719619512897206074541289.json | null | {"jid": "Si-207", "hash": "7719619512897206074541289388817049939712932730686716808834449593285146851309733454854940504249341978054662629389726064992158947903702788300678449471063917", "id": "MD_7719619512897206074541289"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5577781024199922454074557 | 5577781024199922454074557266735789996670730872577674882519823032384717915394849682095662608477832945823034789600642767330792235748506358525112295504036710 | 2025-04-16T21:23:51 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -624.21464 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
-0.00318045183274216,
-0.008052792134463782,
0
],
[
-0.008052792134463782,
-0.002533537605843462,
0
],
[
0,
0,
-0.002658388054541259
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1157492127666228892534759 | 11574921276662288925347594225005282406731685323559293093210072621401028707589941987495549293297546577455352844048141934227231952240264128091749009263646104 | 3267799999437550390702637613889031646876968161012158120230484451712978944052041417030929049824615454663436989824928516639925443315309648056515704170463210 | [
[
10.524108,
0,
0
],
[
0,
10.524108,
0.105241
],
[
0,
0,
10.524108
]
] | [
[
0,
1.7540215080360002,
0.017540201747000002
],
[
0,
1.7540215080360002,
3.525572693711
],
[
0,
1.7540215080360002,
7.0336157097830005
],
[
0,
5.262054,
0.0526205
],
[
0,
5.262054,
3.560652991964
],
[
0,
5.262054,
7.0686960... | [
true,
true,
true
] | Ni108 | Ni | A | [
"Ni"
] | [
1
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ni_236"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/2483/MD_1267193987564666545412483.json | null | {"jid": "Ni-237", "hash": "12671939875646665454124832362164539185513420260699853066033765548699092267150626668345927764153143020560623189869495567465491791186647284435467031683471985", "id": "MD_1267193987564666545412483"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_5585182448911390440258110 | 5585182448911390440258110531200506609335629883370140338816215123539954870309257777718741811496358646048669512583966323494700875064501598400647947804482819 | 2025-04-16T21:38:17 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -98.135601 | [
[
-0.05274964,
-0.08283382,
-0.25191843
],
[
-0.0460121,
0.03176838,
-0.050442
],
[
0.05896187,
-0.25961268,
-0.07625421
],
[
0.04462833,
0.03385344,
0.23460388
],
[
-0.20911115,
0.16996203,
-0.26331419
],
[
-0.22673183,
-0.2111... | [
[
0.0020452262487539105,
-0.0006381811884693805,
-0.001414261905075478
],
[
-0.0006381811884693805,
0.0014188568354373532,
-0.000007876310162171105
],
[
-0.001414261905075478,
-0.000007876310162171105,
0.0019262876326699675
]
] | false | null | null | null | null | null | 0.600122 | 0.29158 | null | CO_3574642985643363810120820 | 3574642985643363810120820814862646111699215782245646628350779988086534160435607731906107395921258938597699308502053851614886333830394935021623951996255289 | 4661456973184007710314547734403653856905757014176992558904505044816291468733573579446756041912905008182286227832319634487972265365696948505746787185374493 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
10.155502398546,
10.000370392955999,
0.208312778613
],
[
9.992793700568999,
10.132042409363999,
3.613331795676
],
[
10.136504125098,
0.159943256658,
6.726406565240999
],
[
10.200859748357999,
3.1154701146479997,
10.192512022146
],
[
10.1907540650... | [
true,
true,
true
] | Li53 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 53 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1452"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/7446/MD_2848741886371109515687446.json | null | {"jid": "Li-22", "hash": "2848741886371109515687446886670443651285703927259562586232230602905956072238368833756203403601744205795580268384833364433136551921136569961524567086745154", "id": "MD_2848741886371109515687446"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5582488909131026450590342 | 5582488909131026450590342564895863248392605110655153601046260317813876026158651663171768939347794137097651568905696631717530410711496284840181396657786018 | 2025-04-16T20:20:36 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -249.858546 | [
[
0.20548658,
-0.26963265,
-1.69894913
],
[
-0.21924485,
-0.19562266,
0.22387098
],
[
0.59662818,
1.68403632,
-1.34441825
],
[
1.07074962,
0.48230065,
-0.27070063
],
[
-0.9021096,
-1.8952027,
0.30367686
],
[
-1.5730644,
-2.57189... | [
[
-0.0015486406041557938,
0.004305414659312448,
0.0006045642642796452
],
[
0.004305414659312448,
0.007749119428419012,
0.0004197649130993986
],
[
0.0006045642642796452,
0.0004197649130993986,
-0.002545532107417455
]
] | false | null | null | null | null | null | 3.069204 | 1.025423 | null | CO_5573132538679000545502834 | 5573132538679000545502834032142854563260686835911917426798836157103912017621388826146119904737788727325915982968175825532268885100690544619964772800582418 | 6808830922698611022978136441928203965568417872924920151442614557622666068925919567791206082841703215203101028243065236975389184041276675390245539015806756 | [
[
11.56165,
0,
0
],
[
0,
11.56165,
0
],
[
0,
0,
11.56165
]
] | [
[
0.80798591025,
8.82513462315,
8.22744356475
],
[
6.0833471339,
7.82958406495,
10.21544615895
],
[
3.2958911271500004,
8.571483583800001,
8.894862934299999
],
[
7.67974508095,
10.027234058600001,
0.061080196950000006
],
[
2.9804777535,
6.60789... | [
true,
true,
true
] | Ge63 | Ge | A | [
"Ge"
] | [
1
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 63 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Ge_944"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/8954/MD_9323797739355473631978954.json | null | {"jid": "Ge-56", "hash": "9323797739355473631978954842874614445202130306441527721457313960611473991851924346462716563929349987188687693270441631786306635765974103361913281807060882", "id": "MD_9323797739355473631978954"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1107037272690595133908025 | 11070372726905951339080253613764756970898714726857407800722601439159983169772750926265449896022611062743013543037222674990089610725529791080618014956251760 | 2025-04-16T20:10:30 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -441.067114 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.0040163216317480295,
0,
0.037263316487659986
],
[
0,
0.0010837170493306952,
0
],
[
0.037263316487659986,
0,
-0.0000970929471697856
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_1814871296378826004273197 | 1814871296378826004273197434378898055987075253612972687856310705450616152623628459912356485968280497193558682837779653097964306137950875244476750961085734 | 6089300465783839744179998010278284633450734429694262863714346595255361488859367096711414555804150507624263646830717024465342135484130660198159922916934797 | [
[
10.849222,
0,
-0.759446
],
[
0,
10.849222,
0
],
[
0,
0,
10.849222
]
] | [
[
0,
0,
0
],
[
0,
0,
3.6164037169259995
],
[
0,
0,
7.232818283074
],
[
0,
3.6164037169259995,
0
],
[
0,
3.6164037169259995,
3.6164037169259995
],
[
0,
3.6164037169259995,
7.232818283074
],
[
0,
7.232818283074,
... | [
true,
true,
true
] | Cu108 | Cu | A | [
"Cu"
] | [
1
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 108 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Cu_493"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/1146/MD_9538104096211881642211146.json | null | {"jid": "Cu-169", "hash": "9538104096211881642211146887325494830182357126035977670136349968746097829024256074976745810121797786904992604786504254558320315541193867282381836305090929", "id": "MD_9538104096211881642211146"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1105737044453027295659135 | 11057370444530272956591353029831062165858745113018562078839073910107371441356570381175184366850065820431338277627090450630257955103329750069388615340248994 | 2025-04-16T16:25:12 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -100.065919 | [
[
0.00705597,
-0.03670301,
-0.01554469
],
[
-0.17066216,
-0.2014495,
0.47842092
],
[
0.28472139,
-0.15837164,
0.25946405
],
[
-0.0633448,
-0.06415245,
0.31546956
],
[
-0.36005748,
0.05191153,
0.0095696
],
[
-0.24175506,
0.132574... | [
[
0.0026867296989083614,
0.0001741889604285006,
0.00044774376974855934
],
[
0.0001741889604285006,
0.004281886616579445,
0.00014182089355825408
],
[
0.00044774376974855934,
0.00014182089355825408,
0.003637527251577282
]
] | false | null | null | null | null | null | 0.667552 | 0.328613 | null | CO_7466567616640294455009309 | 7466567616640294455009309457872780464151199386568708114038725145272564777717397399801428923325941544191929589932769721858622231962782637698201202903624017 | 763820717273265887169094199511933177585666594749913323484910339966869075469824251600226860494884282791684817112858246307435859542647549927673576275335463 | [
[
10.280451,
0,
0
],
[
0,
10.280451,
0
],
[
0,
0,
10.280451
]
] | [
[
0.044925570869999994,
10.151421059499,
0.136195414848
],
[
0.22401102729,
10.217729968449,
3.092452184859
],
[
10.252313405613,
10.214357980521,
6.6146066606159994
],
[
10.041276307484999,
3.200417481261,
10.201137320534999
],
[
0.26862818463,
... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1632"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/4237/MD_7417706011667540562094237.json | null | {"jid": "Li-202", "hash": "7417706011667540562094237601315438338800606809813194762749743823600135202029071539754408827359702766418847545418803753058233050758098101895234852839957450", "id": "MD_7417706011667540562094237"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_1106770655844710775332658 | 11067706558447107753326584429064402705323629083327308781433285606403536318333297851386873085018230452855961530754555119708066163991208828904696730680859947 | 2025-04-17T17:35:57 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -3.797713 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.0009447586429292627,
0,
0.0005888254002414164
],
[
0,
0.0009590463873032694,
0
],
[
0.0005888254002414164,
0,
0.0009472695396355144
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_7125099832131582981881001 | 7125099832131582981881001702364731516560442323764573828906845688881339999134159067042293963232129068353587986996447559993714083760466803811467252641124314 | 1427235024326474084975552155320411197842553801940873263977214734907629173120728490392739346836452283347603410030482859081844110656607597493711563231686872 | [
[
3.426817,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0.034268,
3.426646
]
] | [
[
0,
0,
0
],
[
1.7134085,
1.7305424999999999,
1.713323
]
] | [
true,
true,
true
] | Li2 | Li | A | [
"Li"
] | [
1
] | [
3,
3
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1662"
] | null | data/MD/7622/MD_9830731687262188022137622.json | data/MD/3956/MD_4024996734631143710323956.json | null | {"jid": "Li-232", "hash": "4024996734631143710323956402613448317145428376230996901207490182046023675073147527715455197072281623149778425964651853874090553283608907782579298763134965", "id": "MD_4024996734631143710323956"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "4 x 4 x 4"}, "hash": "983073168726218802213762273790287756043102234574384778421190608143552963294618976215246710676642871907280986481064026021297517426820839542062... |
PO_1108502785083168687126529 | 11085027850831686871265292640158443036328235733461225890897213015106313421415284028965175495251473885215690646847117594204028761555735952360029220693329843 | 2025-04-16T16:43:28 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -96.123531 | [
[
0.01502109,
-0.10938446,
0.32239881
],
[
-0.03537443,
0.00589702,
-0.19874647
],
[
0.51123829,
-0.04100295,
0.37733883
],
[
0.04929659,
-0.68233233,
-0.19001881
],
[
-0.09454372,
-0.64333113,
-0.10743277
],
[
-0.21100147,
0.24... | [
[
0.019900166489809263,
0.0014200842406899765,
-0.00027184398670261763
],
[
0.0014200842406899765,
0.014695933965284834,
0.0007753160942891223
],
[
-0.00027184398670261763,
0.0007753160942891223,
0.018217038191099287
]
] | false | null | null | null | null | null | 1.159653 | 0.527343 | null | CO_3194542376379285833117269 | 319454237637928583311726975530667671923828801503378314584761817599382356340283807709151084132817116939274712025498743277488886312067189496644072471713597 | 6293919139932206874121759175426475317720302617351977724482863392328699697984829885319211890185925735663145166051189511960723096669932471474907391940181730 | [
[
9.925666,
0,
0
],
[
0,
9.925666,
0
],
[
0,
0,
9.925666
]
] | [
[
3.327192425526,
7.73675887702,
9.890310777708
],
[
4.996411528078,
6.218102202022,
6.015023075662
],
[
6.312356326358,
4.871546649798,
7.602941048008
],
[
7.410988593233999,
9.069587233165999,
3.304919231022
],
[
3.5982822153179996,
0.1349791... | [
true,
true,
true
] | Li54 | Li | A | [
"Li"
] | [
1
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | 54 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1617"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/7316/MD_2557704670861740660327316.json | null | {"jid": "Li-187", "hash": "2557704670861740660327316984585872209890709584548564825885095443598358634264147231005697936702660968005649379771578657339106693922534660516012668912168723", "id": "MD_2557704670861740660327316"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
PO_5597283624716702301241682 | 5597283624716702301241682402046247316859056729180864395431352603360949876148750234588168094606871567551621186237462926492906811314720528239619833733918714 | 2025-04-16T21:57:13 | DS_g9sra4y8efji_0 | 1 | VASP 5.4.1 | DFT-PBE | -3.79804 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [
[
0.000029457064462989325,
0,
0
],
[
0,
0.00009036923777336397,
0
],
[
0,
0,
0.00009036923777336397
]
] | false | null | null | null | null | null | 0 | 0 | null | CO_2930320424333501339569988 | 2930320424333501339569988712878541843498231273429659141507269198944336558299209664098548249387397089142211546085088338497436996305658745242566879772414654 | 9183620945910067440854223545286366277117498099620405151515513683233112095234457306656100302107425359939055338324635337349512476348062656525177173464314713 | [
[
3.460916,
0,
0
],
[
0,
3.426817,
0
],
[
0,
0,
3.426817
]
] | [
[
0,
0,
0
],
[
1.730458,
1.7134085,
1.7134085
]
] | [
true,
true,
true
] | Li2 | Li | A | [
"Li"
] | [
1
] | [
3,
3
] | 2 | 1 | 0 | [
0,
0,
0
] | [
"mlearn_Li_1653"
] | null | data/MD/3200/MD_4097858349793281488333200.json | data/MD/1963/MD_5507238471724451295131963.json | null | {"jid": "Li-223", "hash": "550723847172445129513196376590199392820977967080582170801820277841263849313383782495564008322889304243045971203012682972594137461496320955462412264956524", "id": "MD_5507238471724451295131963"} | {"input": {"ediff": {"value": 0.0001, "units": "eV"}, "ediffg": {"value": 0.02, "units": "eV/angstrom"}, "encut": {"value": 520, "units": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "409785834979328148833320059245685107271080217830490764889569438234857399224018817615988518136029725030929254007942584829697167168892341819602... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.