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_4933361508585672451139953 | 493336150858567245113995300945428628746235557452060185124437100871650334028462454181493206271859886459374124813337266454560012402018671950623748944895265 | 2025-04-16T17:11:09 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.291041 | [
[
0.009668,
0.005546,
0.036266
],
[
0.003901,
0.002238,
0.00426
],
[
0.004518,
-0.007802,
0.000028
],
[
-0.004449,
0.007843,
0.000029
],
[
-0.00381,
-0.002181,
-0.004188
],
[
0.004893,
0.0028,
-0.007613
],
[
0.016418... | [] | null | null | null | null | null | null | 0.094409 | 0.038043 | null | CO_1658951141238902620801818 | 1658951141238902620801818309524320958242755604980303223493701292803883297022196249534525589628211366068465733602926932129714997209041723607285148679380877 | 10887284211926835210455222171011705703658878868226598957043649289984973358175831949986390816761458713153370127138511732339195543829475438217420652681922303 | [
[
11.833491965,
0.000970659,
0.014457956
],
[
5.970979275,
10.216598953,
0.014456433
],
[
-8.851092624,
-5.079437736,
14.552033468
]
] | [
[
-1.45486,
-0.83491,
4.89892
],
[
0.00062,
0.00036,
0.00089
],
[
2.98536,
5.10853,
0.00723
],
[
5.91688,
0.00026,
0.00723
],
[
8.90161,
5.10843,
0.01358
],
[
-4.42443,
-2.53908,
7.27751
],
[
-1.42404,
2.54066,
... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__08_7",
"neb__NEB_Li7-x__final_7"
] | null | data/MD/3308/MD_2448217553659988427023308.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"} |
PO_4936178646278747011391559 | 4936178646278747011391559897460901010358653305286517658479326869744413121081922202229818451733568172770244669727132435687906932192606987766972449136797736 | 2025-04-16T17:29:28 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,339.334603 | [
[
0.032954,
0.025936,
0.019939
],
[
-0.000224,
-0.006518,
-0.001116
],
[
0.012865,
-0.003214,
-0.004721
],
[
0.002013,
0.000887,
0.004095
],
[
-0.007991,
0.006467,
-0.003136
],
[
-0.009489,
-0.00017,
0.002114
],
[
-0... | [] | null | null | null | null | null | null | 0.050183 | 0.01389 | null | CO_1135510962816923415335327 | 11355109628169234153353274003790234818533129397709689010791034426330783671782951446421889373084787616974679382778774678207395231877815971017257891857794967 | 10944605282296261031349658421568848538168230045187383671699713975395524850314785089605806612875617557240286064045922501019067825857432768532833873628556780 | [
[
5.967901,
10.296181,
-0.00836
],
[
-0.027427,
0.00393,
14.651262
],
[
11.907085,
0.016687,
-0.022487
]
] | [
[
8.96911,
1.84183,
12.33687
],
[
4.40376,
2.54317,
12.66455
],
[
11.56902,
1.95236,
12.39093
],
[
7.38721,
7.71207,
12.65372
],
[
13.31925,
7.72183,
12.63676
],
[
1.65166,
0.79307,
11.56432
],
[
7.35453,
0.8123,... | [
true,
true,
true
] | Li41O96Ti40 | Li41O96Ti40 | A96B41C40 | [
"Li",
"O",
"Ti"
] | [
0.23163841807909605,
0.5423728813559322,
0.22598870056497175
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,... | 177 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li5+x__neb_hop_7__02_6"
] | null | data/MD/5234/MD_1094930711201526751785234.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"} |
PO_4937372412270473555186034 | 4937372412270473555186034977893621225446294389911438152053498262113219540808857027564026280640309927621664278226522072218048192725358447587577458721913954 | 2025-04-16T21:56:50 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.145728 | [
[
0.179419,
0.102988,
0.053465
],
[
0.015033,
0.008646,
0.006693
],
[
0.01289,
0.01067,
0.002359
],
[
0.015728,
0.005753,
0.002345
],
[
0.012301,
0.00702,
0.003943
],
[
-0.000564,
-0.000315,
-0.023912
],
[
-0.00091,
... | [] | null | null | null | null | null | null | 0.362448 | 0.078838 | null | CO_1278823163095359144009735 | 12788231630953591440097357302393984807144006513853361882611914358322404094687378330028409510475121477433924192675254037174310402139175929245106696599328330 | 488267255083025107857682842638193698753397541859215101892287161176869720121787121285214677158745259867077263441214781535672582241114665744717876433759448 | [
[
11.825554,
-0.000396,
0.004322
],
[
5.965795,
10.210437,
0.004322
],
[
-8.857025,
-5.082842,
14.561939
]
] | [
[
-0.29043,
-0.16668,
7.07695
],
[
0.00099,
0.00057,
0.00803
],
[
5.95326,
0.02157,
14.56324
],
[
3.02212,
5.12919,
14.56324
],
[
8.89705,
5.10581,
-0.00568
],
[
13.34315,
7.65732,
7.27729
],
[
10.37761,
2.57957,... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__01_18"
] | null | data/MD/3308/MD_2448217553659988427023308.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"} |
PO_4930616595949665158205154 | 493061659594966515820515453960938213813579397846610181246879923240375219921818014524692518530047517889406117050682951983278096131473573380574195331645777 | 2025-04-16T16:00:45 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.761373 | [
[
-0.000413,
0.000098,
0.004848
],
[
-0.015635,
-0.007142,
-0.003764
],
[
-0.003371,
0.002018,
-0.005322
],
[
0.009234,
-0.008835,
0.004874
],
[
0.000395,
-0.007924,
0.016885
],
[
0.003116,
-0.000854,
0.001997
],
[
0... | [] | null | null | null | null | null | null | 0.17093 | 0.030087 | null | CO_9621402165067525241847647 | 9621402165067525241847647568327579632978345417198990363317780809383427707178953992592404535226455893145731222178997193003500231818015256508123959678819618 | 4164871463957751132368507886622366843131901961453641229708459196317312267738450246900601849284617083622350699463426157916076077524797944708942744632439956 | [
[
11.943182,
0.017064,
-0.017642
],
[
0.009536,
14.643547,
0.0077
],
[
-5.993242,
-0.006381,
10.334813
]
] | [
[
3.01616,
12.24556,
1.74227
],
[
0.04265,
2.41297,
3.45605
],
[
-2.96866,
2.39916,
8.61653
],
[
5.99012,
2.41748,
3.43981
],
[
3.00094,
2.41408,
8.58604
],
[
2.93188,
3.61307,
5.15107
],
[
-0.06718,
3.61124,
... | [
true,
true,
true
] | Li33O96Ti40 | Li33O96Ti40 | A96B40C33 | [
"Li",
"O",
"Ti"
] | [
0.1952662721893491,
0.5680473372781065,
0.23668639053254437
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
2... | 169 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li4+x__neb_hop_5__03_18"
] | null | data/MD/9085/MD_6096295873197267269729085.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"} |
PO_1005665165497588866495849 | 1005665165497588866495849199392753128353263040153450804547990336259821965447535068485124516198783591644782765084155848499696609667299936307746165440626547 | 2025-04-16T16:06:22 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.811919 | [
[
0.006784,
-0.003125,
-0.000988
],
[
-0.000633,
0.000301,
-0.00341
],
[
0.002277,
0.001338,
0.001959
],
[
-0.00109,
0.002518,
-0.004101
],
[
0.00207,
-0.001447,
0.001371
],
[
-0.000957,
0.000395,
-0.000821
],
[
-0.0... | [] | null | null | null | null | null | null | 0.133043 | 0.026429 | null | CO_2706428758607424861137501 | 270642875860742486113750112487199851859104271890652718142206687028950494925705334156268792392342225609226247741766459834621391311981902551587991515171310 | 8304860914702285483198054493033901936395093462591323219575020540740290623056541552005246840347883459433401989018033651950748083432266727180011025440302833 | [
[
11.960373,
-0.000343,
-0.038502
],
[
-0.011744,
14.608294,
0.003513
],
[
-6.019976,
-0.000522,
10.34546
]
] | [
[
3.01516,
12.19373,
1.72169
],
[
0.0165,
2.38939,
3.44746
],
[
-3.0072,
2.37822,
8.63384
],
[
6.0098,
2.39234,
3.42451
],
[
2.98374,
2.38181,
8.59435
],
[
2.91398,
3.6109,
5.14968
],
[
-0.09186,
3.60465,
10.... | [
true,
true,
true
] | Li33O96Ti40 | Li33O96Ti40 | A96B40C33 | [
"Li",
"O",
"Ti"
] | [
0.1952662721893491,
0.5680473372781065,
0.23668639053254437
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
2... | 169 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li4+x__neb_hop_4__01_5"
] | null | data/MD/3766/MD_2006755498388340977043766.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2006755498388340977043766053238194674708427628784159251532399872705463393632162521869494492945722566723224331236947767766077002785895187870565918121718079", "id": "MD_2006755498388340977043766"} |
PO_1006545344276116098007046 | 10065453442761160980070468012420597290497812234444058315793167687032252832251451685827047440312760646799967767192642068505073180928982593397340830458869889 | 2025-04-17T18:16:17 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,387.874716 | [
[
-0.104441,
-0.059911,
-0.112394
],
[
-0.002231,
-0.001278,
0.001592
],
[
0.000935,
0.000581,
-0.000743
],
[
0.000968,
0.000513,
-0.000747
],
[
0.003074,
0.001763,
-0.004078
],
[
0.006568,
0.003772,
-0.004932
],
[
0... | [] | null | null | null | null | null | null | 0.164711 | 0.013683 | null | CO_2365778712860761244506544 | 2365778712860761244506544194748619570343788390517851609029507047910381580787975675714712147674850474496072558301960258903702101455804416519640142700735917 | 8745794552248096676065953155272277712884399767841720187241692085157521427336568141050529888404541906360744902844747016425334666362846284920501881710553185 | [
[
11.831297,
0.002442,
0.007438
],
[
5.971142,
10.213959,
0.007435
],
[
-8.858724,
-5.083818,
14.56235
]
] | [
[
-1.28272,
-0.73612,
6.01972
],
[
-0.0004,
-0.00023,
0.01227
],
[
5.95885,
0.02497,
14.57097
],
[
3.02788,
5.13229,
14.57097
],
[
0.04387,
0.02517,
14.55952
],
[
-4.42164,
-2.53747,
7.28034
],
[
-1.42256,
2.5598... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__05_16"
] | null | data/MD/3308/MD_2448217553659988427023308.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"} |
PO_1003763358958566532869504 | 10037633589585665328695045026340560478322890389740949853238493385360057570533604062728430393696443226169334209527454702744632142284429643171291897282173423 | 2025-04-16T18:16:44 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,338.91271 | [
[
-0.450738,
0.111264,
0.278461
],
[
0.013384,
-0.024606,
0.005699
],
[
0.01031,
-0.032869,
0.007677
],
[
0.001648,
-0.032742,
0.008109
],
[
-0.003906,
-0.015041,
-0.00106
],
[
-0.000343,
-0.029826,
-0.001496
],
[
-0... | [] | null | null | null | null | null | null | 2.421763 | 0.200426 | null | CO_1023063392590800626645585 | 10230633925908006266455851431001844506432956156697647631293035466731473329654783693635267006246361992198314675951334576613933758789375056559577429337367134 | 1991725733254514337574204470177470766837574622550810477581633756792517891085896799294473420736964807765481485191456249312476470508993319797646420601342692 | [
[
11.89551,
0.0011,
-0.000901
],
[
-0.031353,
14.626222,
0.000788
],
[
5.951224,
-0.012198,
10.299802
]
] | [
[
2.84641,
2.45545,
3.50185
],
[
7.33646,
12.63022,
7.68275
],
[
10.3086,
12.63687,
2.5324
],
[
13.28421,
12.63077,
7.6823
],
[
1.49868,
11.59607,
0.87982
],
[
4.47429,
11.58997,
6.02972
],
[
7.44644,
11.59662,
... | [
true,
true,
true
] | BeLi39O96Ti40 | BeLi39O96Ti40 | A96B40C39D | [
"Be",
"Li",
"O",
"Ti"
] | [
0.005681818181818182,
0.2215909090909091,
0.5454545454545454,
0.22727272727272727
] | [
4,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22... | 176 | 4 | 0 | [
0,
0,
0
] | [
"eels__Li5__8_0"
] | null | data/MD/7124/MD_1306348139987108146997124.json | null | null | null | {"input": {"incar": {"NBANDS": "1136", "NELECT": "776", "NCORE": "4", "ALGO": "normal", "EDIFF": "0.00001", "EDIFFG": "0.048", "ISYM": "0", "EMAX": "40", "EMIN": "-20", "NEDOS": "6000", "ENCUT": "520", "IBRION": "2", "ICHARG": "1", "ISMEAR": "0", "ISPIN": "2", "LORBIT": "11", "LREAL": "Auto", "LWAVE": "True", "NELM": "100", "NELMIN": "6", "NSW": "0", "PREC": "high", "SIGMA": "0.05"}, "kpoints": "pymatgen generated KPOINTS with grid density = 1000 / atom\n0\na\n15\n", "potcars": ["PAW_PBE Be 06Sep2000", "PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "13063481399871081469971246123936825708232706640636904772604608418210175354562924894800639785804308057591302655298481655889484978937873914077394435598400634", "id": "MD_1306348139987108146997124"} |
PO_4961080923644908474949710 | 4961080923644908474949710637300442872137381645973349618343842013863534986912390209810831692695827901708384286350389522461785285777547141990764895108593370 | 2025-04-16T15:44:05 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.139049 | [
[
-0.025282,
-0.014494,
-0.276218
],
[
0.001208,
0.000697,
-0.002123
],
[
0.001443,
0.001386,
0.002281
],
[
0.001925,
0.000551,
0.002289
],
[
0.001099,
0.000634,
0.001182
],
[
-0.004136,
-0.002369,
0.010659
],
[
0.00... | [] | null | null | null | null | null | null | 0.277751 | 0.021748 | null | CO_7487462673145768176006026 | 7487462673145768176006026877632428931327806171614109000463526145684906970766987419271021575377168590415373023256676520511072532032330468045167324277521369 | 5669715973502337224285555832964566630089393030394029961178253023084771573503757924942532295219574570052158456583348837052670135229423017520523341488144810 | [
[
11.834168,
0.003861,
0.008995
],
[
5.973816,
10.21572,
0.008991
],
[
-8.859573,
-5.084306,
14.562555
]
] | [
[
-1.41067,
-0.80956,
5.24853
],
[
-0.00025,
-0.00014,
0.01547
],
[
5.96384,
0.02747,
14.57739
],
[
3.03256,
5.13533,
14.57739
],
[
0.04737,
0.02718,
14.56272
],
[
-4.41398,
-2.53308,
7.28397
],
[
-1.41987,
2.533... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__07_20"
] | null | data/MD/3308/MD_2448217553659988427023308.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"} |
PO_1010205580879182014790605 | 10102055808791820147906051331130712902133871390630422983839333586919537370320739697717995369427615096307143252306932942470131604179063180510950689192994089 | 2025-04-16T18:45:21 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,339.300605 | [
[
-0.051483,
0.018021,
0.033437
],
[
0.003025,
-0.001412,
0.002159
],
[
0.048128,
-0.162852,
-0.00734
],
[
0.001136,
0.002893,
0.000496
],
[
-0.002848,
0.00147,
0.001988
],
[
-0.064385,
0.028932,
0.028422
],
[
-0.004... | [] | null | null | null | null | null | null | 0.206087 | 0.029741 | null | CO_7395493550782636141095581 | 739549355078263614109558199508581612335271078108919454634543091941042998613353596642702599471836771718804199762125052937625502071696277084186946564002167 | 4139754995729219629025020416292985494034961328556040477519743255676047302052521858095302302274437864454114127007835222521225805340865615906005178826052783 | [
[
5.964852,
10.293528,
-0.008458
],
[
-0.01744,
-0.00199,
14.682383
],
[
11.899422,
0.017594,
-0.014406
]
] | [
[
8.60569,
1.56814,
12.27005
],
[
4.42166,
2.53223,
12.68444
],
[
11.00963,
2.32027,
12.55244
],
[
7.38986,
7.69863,
12.68722
],
[
13.32572,
7.72612,
12.66598
],
[
1.57892,
0.83202,
11.63495
],
[
7.36054,
0.81728... | [
true,
true,
true
] | Li41O96Ti40 | Li41O96Ti40 | A96B41C40 | [
"Li",
"O",
"Ti"
] | [
0.23163841807909605,
0.5423728813559322,
0.22598870056497175
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,... | 177 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li5+x__neb_hop_6__02_1"
] | null | data/MD/5234/MD_1094930711201526751785234.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"} |
PO_1012329091796580406443026 | 101232909179658040644302624819829312841389559845630375388684811812372137771473156930060934189995596000413382115025770442883413123224231084893147132071045 | 2025-04-16T20:26:29 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.799624 | [
[
-0.004729,
-0.005969,
0.00631
],
[
-0.003395,
0.005414,
-0.000379
],
[
0.000196,
0.006096,
-0.006068
],
[
-0.000828,
-0.000508,
-0.004845
],
[
-0.004129,
0.009017,
-0.016361
],
[
0.002758,
-0.001927,
-0.003142
],
[
... | [] | null | null | null | null | null | null | 0.497259 | 0.0275 | null | CO_2681277916423092367785850 | 2681277916423092367785850051511811200968374149831694352681045294832326277039152589546398169599779796802678377680572155710205657579742314351924200159656963 | 10289450724650884966822953738106898255131645517811898523740420254986870320089702733978919468546958938279689997390643957316801462965450335732993451058433607 | [
[
11.941494,
0.018662,
-0.012212
],
[
0.011494,
14.645068,
0.008672
],
[
-5.987687,
-0.006517,
10.332976
]
] | [
[
3.01717,
12.24753,
1.74256
],
[
0.04042,
2.41233,
3.45845
],
[
-2.96691,
2.39797,
8.62307
],
[
5.98418,
2.42436,
3.44842
],
[
3.0008,
2.41341,
8.59101
],
[
2.93457,
3.61672,
5.15512
],
[
-0.06253,
3.60983,
... | [
true,
true,
true
] | Li33O96Ti40 | Li33O96Ti40 | A96B40C33 | [
"Li",
"O",
"Ti"
] | [
0.1952662721893491,
0.5680473372781065,
0.23668639053254437
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
2... | 169 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li4+x__neb_hop_5__04_9"
] | null | data/MD/9085/MD_6096295873197267269729085.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "5", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "6096295873197267269729085057216224453478672277959965840635599935394071538371851468675658263079107484032641655148265051918679532905924679359789661645106752", "id": "MD_6096295873197267269729085"} |
PO_4472382690588916205227123 | 4472382690588916205227123209096838405364549437728438563371156391265717935367160033625115614762965170895827981032565435363520958929366372093955671278681075 | 2025-04-16T16:07:10 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,339.279615 | [
[
-0.030287,
0.02155,
0.118194
],
[
0.004608,
0.0005,
0.002204
],
[
-0.006143,
-0.001174,
0.007267
],
[
0.002028,
-0.001393,
0.00699
],
[
-0.001795,
0.006809,
0.009277
],
[
0.002497,
0.000506,
0.007623
],
[
-0.101015... | [] | null | null | null | null | null | null | 0.205229 | 0.036942 | null | CO_6314242434111795258181634 | 6314242434111795258181634078453550082380435435766701198424116282679810489975868551550646898383113889248028401630757304098428698900173331620125798195055569 | 9784575438141138114379107610848821224680486048162482136614832721323606399275510593174601555830653852046919418056575948503687784704442935363942893036914993 | [
[
5.965438,
10.294926,
-0.003752
],
[
-0.015346,
0.003442,
14.656535
],
[
11.905528,
0.014704,
-0.012548
]
] | [
[
5.99558,
1.72236,
12.38934
],
[
3.2807,
1.97863,
12.36382
],
[
10.34527,
2.55021,
12.66318
],
[
7.37912,
7.70682,
12.66736
],
[
13.34516,
7.72753,
12.64941
],
[
1.36857,
0.7705,
11.56935
],
[
7.54508,
0.82331,
... | [
true,
true,
true
] | Li41O96Ti40 | Li41O96Ti40 | A96B41C40 | [
"Li",
"O",
"Ti"
] | [
0.23163841807909605,
0.5423728813559322,
0.22598870056497175
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,... | 177 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li5+x__neb_hop_2__03_0"
] | null | data/MD/5234/MD_1094930711201526751785234.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"} |
PO_1014039436543468763991787 | 1014039436543468763991787697601218337950368337699900146891905069996520220682721909024542957134727598305087791842687677718611190432648570729541265182896277 | 2025-04-16T21:27:46 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,388.341823 | [
[
0.000614,
0.000351,
-0.023514
],
[
-0.004833,
-0.002775,
-0.001996
],
[
-0.000809,
0.001209,
-0.000019
],
[
0.00064,
-0.001312,
-0.000013
],
[
0.004688,
0.002688,
0.00192
],
[
0.004861,
0.002799,
0.001644
],
[
-0.0... | [] | null | null | null | null | null | null | 0.02702 | 0.010005 | null | CO_8326173326458852244192725 | 8326173326458852244192725248568831902211549238803598747314545899559303151026895308463211992585251942258377963501640907062547027781848109861141384697152255 | 1849156959724187221466461716032319298995036335725770457891755810551701480724359032845330545669029644179819733357496943200560561488884516379743165284658367 | [
[
11.835307085,
0.003422125,
0.012004293
],
[
5.974011687,
10.216931202,
0.012003125
],
[
-8.85653449,
-5.082561091,
14.559269866
]
] | [
[
-1.45062,
-0.83247,
4.91308
],
[
0.00045,
0.00026,
0.00821
],
[
2.98672,
5.10896,
0.00601
],
[
5.91794,
0.00122,
0.00602
],
[
8.90421,
5.10992,
0.00382
],
[
-4.42011,
-2.53661,
7.28545
],
[
-1.41511,
2.52164,
... | [
true,
true,
true
] | Li55O96Ti40 | Li55O96Ti40 | A96B55C40 | [
"Li",
"O",
"Ti"
] | [
0.2879581151832461,
0.5026178010471204,
0.2094240837696335
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
... | 191 | 3 | 0 | [
0,
0,
0
] | [
"neb__NEB_Li7-x__08_20",
"neb__NEB_Li7-x__final_20"
] | null | data/MD/3308/MD_2448217553659988427023308.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "7", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "191*0.6", "MAXMOVE": "0.2", "NELECT": "791", "NELM": "200", "NELMIN": "4", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "High", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "pymatgen 4.7.6+ generated KPOINTS with grid density = 1000 / atom\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "2448217553659988427023308952771182964598847877695732858058216752531665552094016002849826634019799988695338333424123662213316917112180833325441193693995841", "id": "MD_2448217553659988427023308"} |
PO_1013724549210876739058036 | 10137245492108767390580369784938315981040252948866187883054365120582290972742595728232611701631565025037418974200965202609699950824635778363853029703298494 | 2025-04-16T18:31:06 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,311.910834 | [
[
-0.030843,
0.075255,
-0.017216
],
[
0.001359,
-0.002569,
-0.005364
],
[
-0.004463,
-0.003005,
0.003218
],
[
-0.006063,
-0.005331,
-0.003801
],
[
0.001305,
0.000369,
-0.000149
],
[
0.001078,
0.002051,
-0.003311
],
[
... | [] | null | null | null | null | null | null | 0.083132 | 0.014287 | null | CO_1018226948427922545594218 | 10182269484279225455942184726169453616102635687820160342207411805461061800863070013033046483641745423719215836284616622832448889119043993531111383449326827 | 7164818086836717695704514771462664785976332036499284957130131826930835798204395240750042682971276530636162319247400850810416233593629837407581533522733030 | [
[
11.954725,
0.027776,
0.001349
],
[
0.02273,
14.6163,
0.017595
],
[
-5.982591,
-0.004755,
10.3334
]
] | [
[
2.81855,
11.77038,
1.59513
],
[
0.04878,
2.39674,
3.45628
],
[
-2.94412,
2.39713,
8.6185
],
[
6.02579,
2.41346,
3.45679
],
[
3.03859,
2.40599,
8.62559
],
[
2.96296,
3.60828,
5.16061
],
[
-0.03279,
3.60351,
... | [
true,
true,
true
] | Li33O96Ti40 | Li33O96Ti40 | A96B40C33 | [
"Li",
"O",
"Ti"
] | [
0.1952662721893491,
0.5680473372781065,
0.23668639053254437
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
2... | 169 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li4+x__neb_hop_1__03_6"
] | null | data/MD/1356/MD_4590661553078621319071356.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.03", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "169*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "4590661553078621319071356227664287680354390827033840613671064823930497301323974058176219817684822354449875033690587580620726727741487095734118973399453839", "id": "MD_4590661553078621319071356"} |
PO_1013984027260760696408395 | 10139840272607606964083958411806453754172388190092320367412747461962926158797188526540454410366155666140832012031733686999601658614147669391109892656079821 | 2025-04-16T19:04:44 | DS_0pv4lpmx2ov3_0 | 1 | VASP | DFT-PBE | -1,339.444468 | [
[
0.000508,
0.000908,
0.002316
],
[
-0.002222,
-0.002394,
-0.000111
],
[
0.001635,
-0.000273,
0.000281
],
[
-0.00159,
0.002159,
-0.000719
],
[
0.001363,
0.002211,
-0.00097
],
[
-0.001311,
-0.000491,
-0.000539
],
[
-0... | [] | null | null | null | null | null | null | 0.041836 | 0.007533 | null | CO_5081859032926484129142535 | 5081859032926484129142535265190628352081686475527566936983683792981776029441760418266198381115183093602859383724247595306210497068202626616091054373147184 | 10950178889195986668754797671859909915832247064911962421094070045723027371592238213689216770461231264918740019368822593576488651631894294932048270334680101 | [
[
5.955672696,
10.298063765,
-0.009907443
],
[
-0.027245774,
0.001640726,
14.661883109
],
[
11.896482469,
0.008655234,
-0.022229885
]
] | [
[
5.52914,
1.96666,
12.4025
],
[
2.82599,
1.6859,
12.29923
],
[
10.35304,
2.53901,
12.65963
],
[
7.35345,
7.71789,
12.65177
],
[
13.32587,
7.71087,
12.65546
],
[
1.42977,
0.82174,
10.31737
],
[
7.59095,
0.79765,
... | [
true,
true,
true
] | Li41O96Ti40 | Li41O96Ti40 | A96B41C40 | [
"Li",
"O",
"Ti"
] | [
0.23163841807909605,
0.5423728813559322,
0.22598870056497175
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,... | 177 | 3 | 0 | [
0,
0,
0
] | [
"NEB_Li5+x__neb_hop_1__initial_2",
"NEB_Li5+x__neb_hop_1__00_2"
] | null | data/MD/5234/MD_1094930711201526751785234.json | null | null | null | {"input": {"incar": {"ALGO": "Fast", "EDIFF": "1e-05", "EDIFFG": "-0.05", "ENCUT": "520", "FDSTEP": "0.005", "IBRION": "3", "ICHARG": "2", "ILBFGSMEM": "20", "IMAGES": "3", "INVCURV": "0.01", "IOPT": "1", "ISIF": "2", "ISMEAR": "0", "ISPIN": "2", "ISYM": "0", "LASPH": "True", "LAUTOSCALE": "True", "LCHARG": "False", "LCLIMB": "False", "LGLOBAL": "True", "LLINEOPT": "False", "LORBIT": "11", "LPLANE": "True", "LREAL": "False", "LWAVE": "False", "MAGMOM": "177*0.6", "MAXMOVE": "0.2", "NELM": "200", "NELMIN": "6", "NPAR": "4", "NSIM": "4", "NSW": "200", "POTIM": "0.0", "PREC": "Accurate", "SIGMA": "0.05", "SPRING": "-5.0"}, "kpoints": "Fully automatic kpoint scheme\n0\nGamma\n1 1 1\n", "potcars": ["PAW_PBE O 08Apr2002", "PAW_PBE Ti 08Apr2002", "PAW_PBE Li 17Jan2003"]}, "hash": "10949307112015267517852342390991107734407249126113360371672596216915031996086957248406360915855502847097160871697613808538913131610070243995536174035382359", "id": "MD_1094930711201526751785234"} |
End of preview. Expand in Data Studio
Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523
Cite this dataset
Chen, T., and Seo, D. LiTiO Science 2020. ColabFit, 2024. https://doi.org/10.60732/03896523This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0pv4lpmx2ov3_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
LiTiO Science 2020
Description
This dataset contains configurations of lithium titanate from the publication Kinetic Pathways of ionic transport in fast-charging lithium titanate. In order to understand the origin of various EELS (electron energy-loss spectroscopy) spectra features, EELS spectra were simulated using the Vienna Ab initio Simulation (VASP) package. For a specific Li in a given configuration, this is done by calculating the DOS and integrated DOS considering a Li core-hole on the position of the specific Li and calculating the EELS based on the DOS. The minimum energy paths (MEP) and migration energy of Li were calculated in various compositions, including Li4Ti5O12 with an additional Li carrier, Li5Ti5O12 with an additional Li carrier, and Li7Ti5O12 with a Li vacancy carrier.
Dataset authors
Tina Chen, Dong-hwa Seo
Publication
https://doi.org/10.1126/science.aax3520
Original data link
https://doi.org/10.24435/materialscloud:2020.0006/v1
License
CC-BY-4.0
Number of unique molecular configurations
848
Number of atoms
149914
Elements included
Be, Li, O, Ti
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 8