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_4292099617072308509169154
|
4292099617072308509169154829037983105148572523142078898343595127605102967946692296888755659905994665897011081519191058808494431621416076458615557729474913
| 2025-04-16T19:00:55
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.803191
|
[
[
-0.0025708460509697656,
-0.007730535875038299,
0.00007970419799986273
],
[
-0.0051643178097588475,
0.007369810101509889,
-0.0016953854245519188
],
[
-0.008298749673682482,
0.0030565274381366713,
-0.001270639182307489
],
[
0.007845721296663907,
-0.009719541280609067,
-0.003721157605329075
],
[
-0.0049221198919657165,
0.007876317424283208,
-0.0028732077827369872
],
[
-0.010069468420860078,
0.01248450562025592,
-0.0016979565277132048
],
[
-0.0118026490618829,
-0.006276062816698869,
0.0017871738074098254
],
[
0.002277997400899303,
-0.019134149726289625,
0.002901489917511132
],
[
0.004228693369366911,
-0.0023877835058862106,
-0.012403515870675414
],
[
-0.010136831323685768,
0.023584986408791638,
-0.0019620088223772664
],
[
0.01758377452003423,
0.003945100690677076,
0.008469728033907994
],
[
-0.002816900623504826,
0.01365821421338293,
0.014979761238283878
],
[
0.006957919375071888,
-0.003983667238096365,
-0.0011418269139270658
],
[
-0.003255016602187942,
-0.011778994912799068,
-0.0002026029291093285
],
[
0.0001905187442512848,
0.0017177540220551062,
-0.004144875406308991
],
[
0.0048370163773271534,
0.006767400630820603,
0.009369357030041929
],
[
-0.0000560500489160325,
0.012964273470151867,
-0.002117046343002806
],
[
0.0008302092107792153,
-0.007141239030471572,
-0.0040631143257800996
],
[
-0.003963355523122206,
0.003928902740760975,
-0.00991803044466034
],
[
-0.013234239302086885,
0.002644122491066414,
0.008616795134733547
],
[
-0.0040685136424188,
0.001115344551365821,
0.007515077430122541
],
[
0.012555468067507411,
0.004939860503778589,
-0.0028310416908918987
],
[
0.012266218961862746,
-0.00022420019566413,
-0.00520956922539748
],
[
0.0023749279900797805,
-0.002838755000375756,
0.006032322237008966
],
[
0.004452379344398784,
-0.005595234699590363,
0.006637559921175666
],
[
0.005669539580951526,
-0.004141532972199319,
-0.007167464282716689
],
[
-0.00748268153029034,
-0.011980569400643884,
-0.007336128650097043
],
[
0.006766886410188346,
-0.001520550409584478,
-0.006279919471440797
],
[
-0.005010565840713951,
0.0019460679827772937,
0.007879659858392882
],
[
0.009254428718732449,
-0.013988858079924293,
0.003539123501510034
],
[
0.0022970235642928182,
0.0006016381397408993,
0.006754288004698045
],
[
0.00584206060307381,
-0.004184213284676664,
-0.010589859700704342
],
[
-0.005863400759312482,
-0.001036411684314344,
0.008423705287320974
],
[
0.007300133205839041,
-0.000013626846754815243,
-0.00581840645398998
],
[
-0.010244817656459775,
0.0033450052128329486,
0.014641404062258655
],
[
0.0027220269168533764,
0.005013908274823622,
-0.005123180159178274
],
[
0.0029071463444659607,
0.0005934106096247844,
0.0003329578593865233
],
[
-0.005334267728719845,
-0.0020869644360157606,
-0.014343927426497878
],
[
-0.004866326953365812,
-0.0017900020208872398,
0.0039505000073157765
]
] |
[
[
0.000004461341491026537,
0.0000014303800079129403,
-0.0000024103278498725267
],
[
0.0000014303800079129403,
0.000018059120668814294,
1.415480216163847e-7
],
[
-0.0000024103278498725267,
1.415480216163847e-7,
0.00000879316940761865
]
] | false
| null | null | null | null | null | 0.025746
| 0.012016
| null |
CO_3959506377786723293902592
|
3959506377786723293902592114017850728848734063180330217684683040639152713211926874296322394533711805922156024351639007269419132573545597542346604633594318
|
10291307833635389093288029147912979086225418530145256483561386077916621406532542407804767456287084855583691020481259276611282549855322174473490554605570779
|
[
[
7.751668741060309,
0,
0
],
[
-0.000023255006223180927,
7.90089611599446,
0.000023255006223180927
],
[
0,
0,
7.751668741060309
]
] |
[
[
5.841520203440114,
0.034323120312479825,
1.9285659444288057
],
[
1.9306539969254841,
0.025913643513498806,
5.823748966994853
],
[
1.9445357670332992,
-0.009753798471325249,
1.9423080893147269
],
[
5.799528770736415,
-0.0052680409987810465,
5.828078391503559
],
[
5.841061909325213,
3.9110143931491455,
1.9247385734468352
],
[
1.9244054620914368,
3.9368335182424086,
5.809664890224436
],
[
1.9433473902042107,
3.961593804742687,
1.935675536242554
],
[
5.7985647578210155,
3.96094356099234,
5.814640780608329
],
[
1.4957532650979286,
1.993335466489504,
2.216532530250634
],
[
5.384680180262927,
2.0778202306124958,
6.068975721606633
],
[
6.174255851197526,
5.824553021118017,
5.490201744272181
],
[
2.459879828459053,
5.90803611753232,
1.707097243587657
],
[
1.6451160420543973,
5.826672317987692,
6.132259751843608
],
[
2.1690797048437704,
2.075879667814758,
5.3866999254237555
],
[
6.152870882184429,
1.971077780933071,
1.427820588231324
],
[
7.662916054139681,
4.491083237490007,
1.7404089933538878
],
[
3.8398835957883057,
4.329754334040165,
5.5481538199092
],
[
0.003910810227909433,
3.5737272316948125,
6.061791614559239
],
[
3.965500179444007,
3.568282487154397,
2.2120732201254936
],
[
6.09427211559546,
3.618282146792739,
3.8234191668773057
],
[
2.1876218066326922,
3.5843946739911994,
0.013792055899029524
],
[
1.7316235530573214,
4.353081413786794,
3.859603421742314
],
[
5.526983443092004,
4.428299896332401,
7.817502380328461
],
[
-0.024715031043938716,
0.33642994582933183,
6.078409989172815
],
[
3.9640173210355285,
0.36415002652810324,
2.2338194057232283
],
[
7.670474504949727,
7.377488224212711,
1.7267477700190363
],
[
3.8737300298345025,
7.5595208412682044,
5.554465425137872
],
[
1.73021218601055,
7.515211912669953,
3.8439133440243016
],
[
5.522044498124895,
7.428086771776646,
7.822225604106176
],
[
6.109422535875661,
0.2970096809010599,
3.828745198166727
],
[
2.1934756297169535,
0.35712428107129307,
0.0492898197807044
],
[
4.029031517069592,
1.9954393092063751,
3.979327122177492
],
[
0.20344334373236145,
1.967594473357932,
0.059741228095761996
],
[
3.646762809336696,
5.940894893659557,
3.8439348721595055
],
[
7.555884224645377,
5.912126285037233,
7.62801385663465
],
[
7.738432296088503,
5.9196385676768655,
3.7628423704141283
],
[
3.72531369643871,
5.921421649813219,
7.538031148954122
],
[
0.06902940241973957,
1.9746768998434785,
4.026200068656877
],
[
3.991481483704187,
1.98372532211136,
0.19642886900606257
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4302312346599441512740006
|
4302312346599441512740006548517252677170389172617842145751335055781596450126531939254651859870030117359088843422953949681559790973987152731484617183987098
| 2025-04-16T16:03:51
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.378007
|
[
[
0.02166360101636269,
0.06694381301040084,
-0.01597863481644345
],
[
-0.0020998199518221902,
0.03955513658480284,
-0.014367581575581706
],
[
0.013247351928209444,
-0.0038651393823610856,
-0.006855332358936581
],
[
0.006309230047479457,
-0.004406870818444024,
0.028428687654338137
],
[
0.022429789758425887,
-0.0669659244975879,
-0.01588350399947587
],
[
-0.0010806346586884614,
-0.03867196264890114,
-0.010718414858768637
],
[
0.012222510208120886,
0.0008669759859856037,
-0.005476192623222827
],
[
0.004740342898462803,
0.0157084118741923,
0.017993865474259334
],
[
0.009483771120719152,
-0.010750553648284712,
-0.01786145366145311
],
[
-0.008278180848392195,
0.06429711941617314,
0.009064938415745679
],
[
0.0023314763466540495,
-0.06294369071207224,
0.01636687139379762
],
[
-0.0071510092224844595,
0.009931400181099025,
0.0815384229951241
],
[
-0.009874321690918477,
0.03573961949345458,
-0.003927617189180332
],
[
0.002175667495080124,
-0.03995648578827957,
0.021537359851143554
],
[
0.016914516367151515,
-0.003834029034109526,
0.0093870976418548
],
[
-0.015601968203315063,
0.04385324973952447,
0.018394443346787675
],
[
-0.015589626908140893,
0.017873023625678896,
-0.02587763909771027
],
[
0.017912618614362698,
-0.01404850767326613,
0.004250804856553969
],
[
-0.03543108711410027,
-0.003839428350748227,
-0.0014932967160748475
],
[
0.0007317359597019656,
0.00540085930059715,
-0.022922413124128262
],
[
-0.021540959395569353,
-0.02086913013952535,
0.013282318931202932
],
[
0.0002470830137995745,
0.03880643134423639,
-0.022534176546774098
],
[
0.019022049628457563,
0.036134540939028084,
0.016205406115268866
],
[
0.09709334001058763,
-0.0009780476425531545,
-0.012513301975662321
],
[
-0.03189710581891281,
-0.0070761901204910395,
0.003491815203342373
],
[
-0.019163203192012156,
-0.038493013868875645,
0.012466250787810787
],
[
-0.09094788923448208,
0.001866878005409688,
-0.010190824490072772
],
[
-0.013672355280770002,
-0.04838841860571666,
-0.042343240852901275
],
[
0.03340557204363924,
-0.005219082307094238,
-0.01790490530487884
],
[
-0.013870844444821274,
-0.03631683215316325,
0.007878374306812238
],
[
-0.006815223149620521,
0.02931160447992371,
0.030145413235128725
],
[
0.00821904547568262,
0.007740563177367314,
0.03331995430836842
],
[
-0.008400051138237146,
-0.0012374719515269013,
-0.005670825132532169
],
[
-0.004893837757191572,
0.005622745503416123,
0.021259937820040806
],
[
-0.03426612027172163,
-0.008424476618269363,
-0.040971814426671374
],
[
0.012100125697643677,
-0.013236296184615913,
-0.0110076639644133
],
[
-0.023431748660379,
0.0036460813930195273,
-0.045122860480567455
],
[
-0.005857230111725397,
-0.005110324643371844,
-0.002210120277441355
],
[
0.06961364653308011,
0.011332908514315966,
0.006819594024994706
]
] |
[
[
-0.000028837973861456316,
-2.745000095313695e-7,
-0.000002549010526921778
],
[
-2.745000095313695e-7,
-0.000010162804110708365,
-4.4068999442510047e-7
],
[
-0.000002549010526921778,
-4.4068999442510047e-7,
-0.00002915946552188868
]
] | false
| null | null | null | null | null | 0.097901
| 0.042647
| null |
CO_1864419753418125174520912
|
1864419753418125174520912955585615489594689408072806258188891217953173981186853165985546924368777938902482927392604086004418579917619067833374214555087946
|
8183967064023095955319744878588584889488062923926364071431822848426120044496908444270984149684382679721742972806495273024723926587030823600456620252991291
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.7830598392407815,
0.04047246178120521,
1.9075225917691048
],
[
1.906143474268553,
0.01565399813140004,
5.757505796612952
],
[
1.9239097023628084,
-0.01381765190564812,
1.9198191090951744
],
[
5.736554672620527,
-0.002397880088094338,
5.766425109025213
],
[
5.783134967779415,
3.975015135829363,
1.90721386799104
],
[
1.9076982521613002,
3.9979224730842904,
5.758293399671545
],
[
1.923885451056753,
4.028409959359947,
1.9204650884731687
],
[
5.735846131327988,
4.018650247871169,
5.763349346533877
],
[
1.4838828850256969,
2.0045920098181744,
2.2153527312451256
],
[
5.284085312302488,
2.033508405856739,
6.009010093155398
],
[
6.14405102797509,
5.998122031323124,
5.421298677893168
],
[
2.4414684935533577,
6.025439238347559,
1.6582703281391962
],
[
1.6057085385415966,
6.038577749477543,
6.071387148082421
],
[
2.151456179095636,
1.991874193353139,
5.311473679684106
],
[
6.070266681216957,
2.006723236607748,
1.4084727216579507
],
[
7.597413722602311,
4.55641754785174,
1.6882712906632682
],
[
3.862710043395194,
4.415477005340419,
5.468112990199673
],
[
-0.06009458975648564,
3.62856428181341,
6.0469851513619695
],
[
3.919794584519499,
3.637140238964738,
2.2337213781528438
],
[
6.079987510104593,
3.6687913551036377,
3.767558590567775
],
[
2.187630037136872,
3.6235837715759125,
0.03734797842143753
],
[
1.7046604253138715,
4.44239209228444,
3.8077866397715225
],
[
5.437148204803495,
4.5235727516570625,
7.769268841590986
],
[
-0.018784564594239966,
0.38667979841651196,
6.042176331857236
],
[
3.9196197051440733,
0.3763031665934765,
2.2358292873099535
],
[
7.597532861681405,
7.489955696691099,
1.6864850805534153
],
[
3.8228699221536937,
7.634528080416773,
5.47162897238486
],
[
1.700154354284158,
7.599259312986075,
3.798613103301182
],
[
5.439976353388652,
7.527095975979056,
7.762337819250863
],
[
6.077198255300611,
0.340666424838285,
3.7751389421371244
],
[
2.1921872102468747,
0.3948318326352804,
0.04444489049079523
],
[
3.9852824310118122,
2.0080778562435775,
3.942570539526928
],
[
0.21330324308123796,
2.0071528451459493,
0.06667110864797049
],
[
3.6101492026546285,
6.02486629312135,
3.7911854976520836
],
[
7.473347171961567,
6.02184473903467,
7.533236825610092
],
[
7.662896340107852,
6.02034893488924,
3.7236831048276673
],
[
3.6850197774140274,
6.023985401681065,
7.438371248006457
],
[
0.07410765007149284,
2.006047275916596,
4.006302159254902
],
[
3.9300428443206274,
2.0098766999575357,
0.19077861633936805
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4304739800790149465357239
|
430473980079014946535723917408539331295802282876309033388471350060959257251167483374861021168569131442682372240314800190972106812524892733444561590667469
| 2025-04-16T20:21:52
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.447006
|
[
[
-0.002778334076085538,
0.0009713627743338111,
-0.004605359982495295
],
[
-0.0016043683726423982,
-0.009724940597247768,
0.004821075537727181
],
[
-0.009558076002080314,
0.013120082321725794,
0.0011629099598496101
],
[
-0.006989286833639577,
0.013027779718235629,
-0.0017707187471775955
],
[
-0.004930090311765703,
-0.0008947439001274912,
-0.010665707243962276
],
[
-0.006635760148962765,
0.005670825132532169,
0.002895062159607917
],
[
-0.00864019217350125,
-0.008239614300972906,
0.000744591475508395
],
[
-0.002807387541808068,
-0.0036314261050001974,
-0.002361815363957223
],
[
0.005513473619061472,
-0.00016506482295455444,
-0.006489978599717856
],
[
-0.012766298526732852,
-0.012299643302959462,
0.002284168048486389
],
[
0.003205908531807382,
-0.004563965221598592,
-0.013095399731377447
],
[
-0.007856519929941309,
0.0008268667766695436,
0.004239492002644311
],
[
0.011828874314128013,
0.001769176085280824,
0.006425443910369579
],
[
-0.00020311714974158567,
-0.000003856654741928842,
0.004252861739082998
],
[
0.0070761901204910395,
-0.003234961997529913,
0.004680693305120971
],
[
0.0029043181309885467,
-0.002190065672783325,
0.0019080156559902624
],
[
0.006909325525323585,
0.0019825776476675534,
-0.00277242053881458
],
[
-0.0015022955771393483,
0.005378233592777834,
-0.002265141885092873
],
[
0.00021802954807704388,
0.0015632307220618238,
-0.006728319862769058
],
[
-0.008362255921766244,
-0.002975537688556166,
-0.0007939566562050844
],
[
0.0032899836051814304,
-0.0022342886471574423,
0.001783060042351768
],
[
0.00587857026796407,
0.0046004748864888504,
-0.0052005703643329786
],
[
0.005301614718571514,
0.0012505845776494592,
0.007689141114141597
],
[
0.00746802624227101,
-0.005130122137713746,
0.009084221689455323
],
[
0.002260771009718687,
-0.004844472576494883,
0.008881104539713738
],
[
0.0019013307877709191,
0.0031110348251559322,
-0.005181544200939464
],
[
0.0023096219697831192,
0.0016958996451841761,
-0.006409760181085735
],
[
0.00023988392494797396,
-0.0012811807052687614,
-0.006088372285924999
],
[
-0.003969011950077036,
-0.00009461659633532092,
0.008408021558037134
],
[
0.0029243727356465764,
0.0007247939811664937,
-0.0031354603051881483
],
[
0.0054489389297131974,
0.0029277151697562486,
0.005538927540358202
],
[
-0.0020193444228739418,
0.0006749145798375473,
-0.013380277961647924
],
[
0.0072757077258068245,
-0.0006224640753473151,
0.005489562359661513
],
[
-0.010480587816349692,
0.004201953896489538,
0.00008844594874823477
],
[
0.011882353259882761,
-0.0031706844184977655,
0.011628842488179972
],
[
0.007362868122974416,
0.0013287461137525504,
0.0002432263590576456
],
[
-0.015801228698314723,
-0.002579844912034267,
0.006331084424350387
],
[
0.00838308185737266,
0.0029976491757432245,
0.001628279632042357
],
[
-0.0026790894940599023,
0.00005733560049667544,
-0.00926317046948082
]
] |
[
[
0.000028256308914328256,
0.000001327800672409568,
-0.000006593730917887134
],
[
0.000001327800672409568,
0.000017653960947021647,
-3.094572132503957e-8
],
[
-0.000006593730917887134,
-3.094572132503957e-8,
0.000031230536575012616
]
] | false
| null | null | null | null | null | 0.017874
| 0.009687
| null |
CO_7346694314961564940826782
|
7346694314961564940826782180492721990472842907535678478174830853555830303106828145565722634300196641764048098865011560406944912700224222461334987851872742
|
9943838829801650547221099664891085713958309287065839380512279079267634121335337857191084905419547602903557613170897490236620862874460895112170560795263201
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.018220411022234,
0.009619915336099804,
1.9916151460460259
],
[
1.9845162079347882,
0.022395453726810784,
6.0095163341029
],
[
2.0085527895858544,
-0.003780945835379666,
1.9952899643771247
],
[
5.98155644919059,
-0.00872579223751071,
6.002125349880768
],
[
6.0187255321216275,
3.7952501102119673,
1.9854916235649283
],
[
1.9837585742341621,
3.8027253790317337,
6.000184683695139
],
[
2.0108228617282786,
3.825533220738684,
1.9943671322306267
],
[
5.9849573059736345,
3.8343900503638113,
5.986830412771619
],
[
1.5264554244438107,
1.9237389552162414,
2.308366959424399
],
[
5.506172364661751,
2.003901147705469,
6.207169721631878
],
[
6.455264958615768,
5.6390986047078275,
5.718050335708392
],
[
2.511458054543497,
5.712809284209879,
1.724388423448341
],
[
1.684076590323112,
5.706612326520697,
6.386750517455336
],
[
2.248084894164238,
1.9307550168133258,
5.497088695725248
],
[
6.313411150091657,
1.9072614827560606,
1.4002528820489228
],
[
7.875605778290589,
4.284362209898778,
1.7512723927471863
],
[
3.9222047299371257,
4.201663854233658,
5.720220395343555
],
[
0.04477014536258701,
3.424794445274038,
6.252091088462695
],
[
4.122652721844969,
3.505762344023907,
2.3211896097300193
],
[
6.305977723486301,
3.5408187270939306,
3.9380244470164523
],
[
2.284206007445686,
3.444000923056841,
0.10279996731801382
],
[
1.761297601723076,
4.223304955530676,
3.9008238779265163
],
[
5.676880336933568,
4.239613106158211,
8.03692067817056
],
[
0.06780486780488573,
0.3533742753966522,
6.264873382143331
],
[
4.1220289682509454,
0.2993969943651697,
2.362752618100892
],
[
7.8774526972350944,
7.162235600775234,
1.7362174297155863
],
[
3.8989844469340125,
7.299143783985183,
5.727448091067017
],
[
1.744619902796605,
7.2478173896868965,
3.9019392711097667
],
[
5.657854417857601,
7.192508886360623,
8.089734266497212
],
[
6.336777444163101,
0.25141587426163875,
3.910726226951418
],
[
2.2928294190635192,
0.3639607756363666,
0.1085966331023908
],
[
4.176281641858855,
1.917957171912471,
4.122225924563685
],
[
0.23334200565318006,
1.9035876951968234,
0.12384971120130943
],
[
3.685022731481207,
5.746537139782538,
3.921728393899749
],
[
7.7635108571236096,
5.721733987613819,
7.85433806867533
],
[
7.935902595695248,
5.7218519708835895,
3.83476315952212
],
[
3.821988090076926,
5.728530900344818,
7.766740985404448
],
[
0.1055039890544661,
1.8956724797036877,
4.181790073435332
],
[
4.1816272484384935,
1.9146487622411532,
0.2144293967921908
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4305052575157490282474925
|
4305052575157490282474925969745348960749119477908638550242083185773480036856534206635391933442133476677372305364029399072998021122677306012178412849613336
| 2025-04-16T21:57:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.821822
|
[
[
-0.005449196040029325,
-0.02650318849685113,
0.012398887884985098
],
[
0.0032650439045169575,
0.008935869037049127,
0.003768208793180607
],
[
-0.003049328349285071,
-0.015419419878863767,
0.0015683729283843956
],
[
-0.003278156530639516,
-0.014630348318665125,
-0.0016257085288810713
],
[
-0.00535329389211336,
0.02612112256708405,
0.012583235981649296
],
[
-0.0007489623508825812,
-0.0057518148821126755,
-0.0014174491728169139
],
[
-0.002988393204362595,
0.015833367487830794,
0.001070864466675575
],
[
-0.00289634771118856,
0.013491092507899347,
0.002218862028189727
],
[
-0.005715048106906286,
-0.0009438519705080519,
0.000509849756882993
],
[
-0.0027521088238404217,
-0.0378900901775541,
0.00654371465578873
],
[
0.0014490737417007303,
0.037841753438121926,
0.0034632759582520997
],
[
-0.0031552577995300497,
0.0010988894911335915,
0.021028795645841203
],
[
0.017128946370802756,
-0.05177481857944632,
-0.006995200370910534
],
[
-0.006427500792898608,
0.051216632083131146,
-0.00383325770316114
],
[
0.02698475611895998,
0.0005867257414054411,
-0.012074671776346947
],
[
0.01798872326793676,
0.01562485102145051,
-0.0014133354077588561
],
[
-0.028586296278124965,
-0.006178103786253876,
-0.00946191674384822
],
[
0.03368402251600651,
-0.009544449155325497,
-0.00015966550631585404
],
[
-0.009772248895415427,
-0.006587937630162847,
-0.0014344184536814006
],
[
0.0034352509337940837,
-0.0009165982769984214,
0.011504658205489864
],
[
-0.006475066201382396,
-0.029363540763781688,
0.0001344686953352523
],
[
0.00172983820691315,
0.013398018573460799,
-0.008636592629075448
],
[
0.008055009093992578,
-0.008828654035223505,
-0.00412482080165096
],
[
-0.05175604952636893,
0.0106119711878914,
0.004532597763030903
],
[
-0.009062110202268265,
0.008425762169850004,
-0.002331219236337921
],
[
0.01729426830407344,
-0.016795474290783978,
-0.0006540886442311316
],
[
0.05586467237810379,
-0.00043785886836698786,
-0.014624691891710296
],
[
0.0067576304388077164,
-0.006873330081065582,
0.002284682269118646
],
[
0.0056697966912676555,
0.006112283545324957,
0.0014575583821329738
],
[
0.005890140232189856,
0.004891009543714157,
0.0050948980244041285
],
[
-0.011305911931122464,
0.02450569845084812,
-0.0071494665605876875
],
[
0.010850312450942604,
0.0005964959334183276,
0.00019180429583192773
],
[
0.006131052598402344,
-0.0005090784259346072,
0.0009006574373984489
],
[
0.00906262442290052,
-0.00027767914141887663,
-0.003522668441277804
],
[
-0.034217012201341074,
-0.0007255653121148795,
0.011916034711295608
],
[
-0.025147960020537336,
0.0023723568869184948,
-0.02613320675194209
],
[
0.005510131184951801,
-0.0009500226180951379,
0.005655912734196711
],
[
-0.0160609101176046,
0.0010970897189206913,
-0.0066722698138530255
],
[
-0.0025536196597891504,
-0.0018591646959258304,
0.0034373078163231125
]
] |
[
[
-0.00001465738359871365,
9.742171528253196e-9,
-0.000004302601402007354
],
[
9.742171528253196e-9,
-0.00001061323627666172,
1.690553294608643e-7
],
[
-0.000004302601402007354,
1.690553294608643e-7,
-0.000014363972315039199
]
] | false
| null | null | null | null | null | 0.057749
| 0.022593
| null |
CO_1186564099494911526153565
|
11865640994949115261535650170132179407735387405507815118101896232592467887255457259252989622117121348530216847165733664497296643533460293206543396579807980
|
4021339171479426704290665813015129370035870234530869745693145371872889956819120279998585356986288461179235819530206769704089656482714174051939448243218223
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.9012762547574065,
0.02449932608402255,
1.947151279654393
],
[
1.9454869273055486,
0.016510690787678715,
5.881927326596402
],
[
1.9681525543475547,
-0.008131682055343729,
1.9590706043395376
],
[
5.858874521755705,
-0.006430119419514821,
5.880283093584198
],
[
5.901282739308102,
3.8732020309200554,
1.9471654234932303
],
[
1.9452238957600405,
3.881476284211113,
5.881505658506327
],
[
1.9681599943513726,
3.9058960497925543,
1.959025651053311
],
[
5.858870582469473,
3.9041247099610956,
5.880560034021054
],
[
1.5091935439992732,
1.9487615685564188,
2.269938327911823
],
[
5.369418888767783,
1.9460793677682657,
6.113438207339313
],
[
6.322190946550638,
5.849380042647422,
5.5612125073602865
],
[
2.46577930858134,
5.846716878381638,
1.6850498520973252
],
[
1.6207585471045032,
5.842558926154819,
6.231866715777263
],
[
2.218487842982299,
1.9528531580007107,
5.40601265718897
],
[
6.183701900997028,
1.9489111323230766,
1.3843544306715478
],
[
7.736678551759524,
4.393830384470622,
1.7030858075424373
],
[
3.8776180296519316,
4.292053808148145,
5.596284082326634
],
[
0.007143171160448312,
3.5056396808245727,
6.151922754836068
],
[
4.023021658122367,
3.5718620124817484,
2.3089133831129267
],
[
6.214646764287748,
3.5868140158923967,
3.8259793361205605
],
[
2.245543777119415,
3.517533258777702,
0.08204380412404962
],
[
1.7246823608568715,
4.310595427708683,
3.8451662914826548
],
[
5.539579372721817,
4.37275310324867,
7.9386034663301235
],
[
0.0008274772246423172,
0.3921261524598154,
6.152284017926723
],
[
4.023081577563643,
0.32601968477969745,
2.308850699122864
],
[
7.736623245120615,
7.299269609514095,
1.7031370104318715
],
[
3.8838560969373748,
7.400611861576206,
5.59590262158351
],
[
1.7250723423622643,
7.383107069870384,
3.846043499259134
],
[
5.539402433767858,
7.320223644454858,
7.939048911106083
],
[
6.214846782916709,
0.3112329218132193,
3.82546617164669
],
[
2.2451672502735587,
0.37981570428955885,
0.08144356811075912
],
[
4.089338500238859,
1.948910921845557,
4.037434206402767
],
[
0.22576617968959997,
1.9488309092060814,
0.09868402268448043
],
[
3.655305719018988,
5.846587193047429,
3.847439134333236
],
[
7.608200892817211,
5.84654415429231,
7.68743376951981
],
[
7.795281770212298,
5.84678327234602,
3.7816898705290654
],
[
3.7488424729567456,
5.846522389357643,
7.597945333112189
],
[
0.09456408532811789,
1.9489541087144864,
4.1034711242492925
],
[
4.064616886878611,
1.9487231681022046,
0.1965312955500864
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4307479294028947297385166
|
4307479294028947297385166687107769958415353144856408952876932210834002435148601138845250791876003277904683442677423199968815195106183002480373369627453969
| 2025-04-16T21:57:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,121.251322
|
[
[
0.02427069962190659,
0.026773154328786148,
0.0027729347594468374
],
[
-0.020062317967513836,
-0.014632919421826412,
-0.02939208000887196
],
[
0.05058696891893223,
-0.014192746560614266,
0.019001737913483405
],
[
-0.005384661350681049,
0.0007564185500503102,
0.03804281370533449
],
[
0.0023070508666218335,
0.05238545558025171,
0.0020890213185447894
],
[
-0.0064616964649437105,
-0.008652790578991551,
0.009756308055815455
],
[
0.009721341052821967,
-0.01225439188732083,
0.003985209899993136
],
[
-0.015463128632605625,
-0.010916389802187652,
0.029950009394871
],
[
-0.009894633405892637,
0.02877295836763432,
-0.02481654482304758
],
[
0.0264831338921931,
0.016306964690139657,
0.002203178298905883
],
[
0.03701334399955561,
-0.02253520498803861,
0.03038221183628316
],
[
-0.02746683796170108,
0.017098607353499586,
-0.0248625675696346
],
[
-0.012062844701805032,
-0.015347428990347762,
-0.010713272652446065
],
[
-0.030167267611999657,
0.02033665467482304,
-0.013218041352170784
],
[
-0.02866317226264741,
-0.03990609216631837,
-0.02116943498876354
],
[
0.0282970471724803,
-0.013080744443358118,
-0.01859756049652926
],
[
-0.03067840292046329,
-0.011105622994858294,
0.02431929347165489
],
[
0.04150171878821239,
0.003544008597516477,
-0.0077490478177995575
],
[
0.0008399794027921018,
-0.008755891815759115,
0.03654797432736287
],
[
0.05497558490493113,
-0.0020113740030739554,
0.02950880809239434
],
[
-0.03258204770107937,
-0.0024052670073829545,
-0.018795278329632143
],
[
-0.00870909773822371,
0.0038142315397676242,
0.00031496013725752206
],
[
0.0009885891655144266,
0.002753394375421065,
-0.01776529440322102
],
[
0.02628952982414827,
-0.0002979908563930352,
-0.007269279967903611
],
[
-0.03044160431930886,
0.02813866721774509,
-0.0008471784916437023
],
[
-0.021695225585246506,
-0.027730376035732886,
-0.017378857598079746
],
[
-0.0427661873229328,
-0.014266794331659302,
-0.002316563948318591
],
[
0.020880700103751135,
0.013301859315228703,
-0.0031051212878849747
],
[
-0.0034391075885360123,
0.02679835113976675,
-0.021022882108570243
],
[
0.010096722114369709,
0.0029858221012013094,
-0.008885475415087923
],
[
-0.022848108242767104,
0.014127440540317606,
0.022767118493186595
],
[
0.04469811423832302,
0.007522790739606398,
0.026879083779031126
],
[
-0.016054225249385257,
-0.02125196740024082,
-0.009364214823719358
],
[
0.040408228613717505,
-0.031993007966828774,
-0.027487149676675243
],
[
-0.056699252464257194,
-0.021558185786749968,
0.002083879112222218
],
[
-0.06989492521892479,
-0.00026585206687696145,
-0.000036509664890259704
],
[
0.06246803662723435,
0.0012115038095979137,
-0.007941366334263743
],
[
-0.060503199591379675,
0.022289407525819677,
0.01644683270211361
],
[
0.07011115499478893,
0.004242834436753984,
-0.0043171393181151456
]
] |
[
[
0.000044864992163259674,
4.641858198755935e-7,
0.0000019633340973997325
],
[
4.641858198755935e-7,
0.00004756529288332609,
9.85678531093853e-8
],
[
0.0000019633340973997325,
9.85678531093853e-8,
0.00004886042862767034
]
] | false
| null | null | null | null | null | 0.070372
| 0.040564
| null |
CO_1302357015644442318368311
|
13023570156444423183683115015290554576351011419571375450146773607666194376577626863017605151773917165311317881786825495443301635186466731944455196357895117
|
11424004710383509038926104841369556178125791986203605540662399534663917715713793089273096404465411528068503451448832503808842665219820002848753952733114318
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.574947152193515,
0.1111616352123552,
2.4488571673525503
],
[
2.5952178103969255,
-0.0254054553271667,
6.490614515207923
],
[
2.4291068788704413,
0.057424348253736955,
2.2531212861711976
],
[
6.877404361847247,
-0.0010052050468501957,
6.508661171925705
],
[
6.767019380644337,
3.4689961413133603,
2.6834678340149667
],
[
2.64756427967997,
3.80902145500727,
6.561272842651986
],
[
2.2685603948199398,
3.8094609442619314,
2.1978248837717516
],
[
6.732713177912188,
3.943589302702967,
6.434238135330914
],
[
1.7316129632968853,
1.9095153030748737,
2.5414150084001426
],
[
6.309012730250905,
1.9463293246142945,
6.677474544385059
],
[
7.461712881691891,
5.7556203039433536,
6.2246242089444825
],
[
2.8630788825315783,
5.697339075215054,
1.991711899738243
],
[
2.3757128878145695,
5.721183335279405,
7.04496332130625
],
[
2.824955738389263,
1.8945459936398628,
5.9691765317095244
],
[
6.798454019399694,
1.9771931547132404,
1.5162865997153852
],
[
8.420244928913792,
4.170893204711649,
2.043918224907705
],
[
4.48703812589604,
4.162109201568828,
6.020641197911044
],
[
0.8137825391009763,
3.444020647990108,
6.972648477968775
],
[
4.8912527080122485,
3.4838821006531604,
2.9706398370874987
],
[
7.316616253993148,
3.608871697442353,
4.573067964125018
],
[
2.6686108096354517,
3.440322015166259,
0.34223701218396657
],
[
1.9753648319848793,
4.199396755693645,
4.105314511041463
],
[
6.41948597401441,
4.241352471987201,
8.278173991805426
],
[
0.7555789312984199,
0.34268407265213474,
6.924477347843489
],
[
4.648042047761165,
0.1621997887225902,
3.0119615739174015
],
[
8.378665764236953,
7.068480552398822,
1.9458388091318912
],
[
4.444213401489316,
7.257219516403832,
6.0285624641018964
],
[
1.975628438115713,
7.276944884332934,
4.143208829224442
],
[
6.468757949592176,
7.290972803756928,
8.376873894966083
],
[
7.330935386002706,
0.35788354642986586,
4.6270465373738725
],
[
2.728272975034172,
0.4027356079739097,
0.38522365013486126
],
[
4.81423537294046,
1.8207067796965728,
4.756409974902529
],
[
0.5073875662876087,
1.869713393822018,
0.3009711037924207
],
[
3.984723012261589,
5.693109334394566,
4.199358234840765
],
[
8.680200336668396,
5.688657751273444,
8.467234238875848
],
[
8.679569507851566,
5.803777566334418,
4.076980460415965
],
[
4.559024186825311,
5.787577670204968,
8.2710434441623
],
[
0.6924407199438551,
1.9392975880745422,
4.736712137561199
],
[
4.70068730034106,
1.993548629550655,
0.3668057097259555
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4309797294433078196182635
|
430979729443307819618263586755381458932806471519434965072446388062685898594882824924575097223555640068714152176107355827670805474131745863603556154962127
| 2025-04-16T18:44:52
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.207077
|
[
[
-0.014255995698381901,
-0.03136411613357824,
-0.03782452704694131
],
[
0.01584570878300497,
0.02254986027605794,
-0.023475200303804733
],
[
-0.0061770753449893615,
0.0026199541213503268,
0.007982503984844316
],
[
0.0051162381806428014,
-0.00355814966490355,
0.008328574470353399
],
[
-0.008164795198979486,
-0.03141168154206203,
0.02828419165667387
],
[
0.0006121796627021715,
-0.0007967848696824988,
0.018713774359419386
],
[
0.0014711852288877888,
-0.024431393569486957,
-0.014841435888206697
],
[
-0.00033784295539296654,
0.009155184136706813,
0.009234888334706677
],
[
0.03141039599048139,
0.05621074286361287,
-0.04556200490051508
],
[
-0.03134997506619117,
-0.014749133284716534,
0.0013192330320557926
],
[
0.026284644728141827,
0.022419505345780744,
0.008596483419759389
],
[
-0.014081417793730589,
-0.0675477651429869,
0.015413763451908936
],
[
0.0020275719529900564,
0.005008251847868794,
0.013393390587770481
],
[
-0.02738919064623025,
0.044718683063613304,
0.006677926240807854
],
[
-0.02336849952261137,
-0.03450446153477283,
0.016272769018094553
],
[
0.008655104571836705,
-0.0023957539256861966,
-0.03648652496180813
],
[
-0.03760881149170942,
-0.020099084742720222,
-0.0018421954150613434
],
[
0.011591818602657455,
-0.018562336383219646,
0.016912202374306358
],
[
-0.001418477614081428,
0.015153824922302933,
0.007403234442606605
],
[
0.03134997506619117,
0.00923951632039699,
0.02508856753751163
],
[
0.012135606921269422,
-0.007435630342438806,
-0.054882768080808705
],
[
0.0057384451456739885,
-0.020085972116597666,
-0.026764926798670038
],
[
0.032232634781460615,
-0.014460655510020258,
0.011267088273387049
],
[
0.006696181073252984,
-0.016269683694301013,
0.025616672126839754
],
[
0.005525043583287258,
0.004948088033894704,
-0.0014809554209006754
],
[
-0.0006530602029666173,
0.0006797996758439906,
-0.01964965591012745
],
[
0.005909166395583371,
0.010321950751298353,
0.013560512293254065
],
[
0.002392154381260396,
0.003574604725135779,
-0.03041872150117342
],
[
0.008838167116920261,
-0.0065308591399823,
0.030448289187528205
],
[
-0.0060413210980734666,
0.01123752058703226,
0.012313013039398149
],
[
-0.012881998168990716,
0.015432275394670198,
-0.007388064933955019
],
[
0.012182915219437082,
0.0038625682791998,
-0.01753749466313109
],
[
-0.028366981178467275,
0.011362733310986882,
0.008484126211611194
],
[
0.002852124736814443,
0.022706697568896376,
-0.0006610306227666035
],
[
0.016427806538720092,
0.028081074506932285,
0.016724768953848616
],
[
0.009018401448526404,
0.023303450612630835,
0.002953426201369107
],
[
0.010102121431008408,
0.015622537028605353,
0.02047112337015829
],
[
-0.05370186039883009,
0.018025747153459278,
-0.0028973761524530746
],
[
0.0013819679491911684,
-0.04203033759817278,
-0.0037481541885225774
]
] |
[
[
0.000012655080815200904,
-4.3495930529083394e-7,
-0.000009830424140920903
],
[
-4.3495930529083394e-7,
-0.000016477450467756716,
6.64759939574924e-8
],
[
-0.000009830424140920903,
6.64759939574924e-8,
0.000017865423376076086
]
] | false
| null | null | null | null | null | 0.078881
| 0.032834
| null |
CO_2413949063406072092902052
|
2413949063406072092902052971885677794847307959465036590319741301989613499089121682107042599376155485350982838767678604216262875035454160808758572241663311
|
8320054611144723918707244790329051072483264972890648822713194821264374668058093872026560605986015735707193305633430377503759095820237971410767207212358028
|
[
[
8.151239338366693,
0,
0
],
[
0,
7.512809819667798,
0
],
[
0,
0,
8.151239338366693
]
] |
[
[
6.14662392615248,
-0.019602528560814694,
1.983180138882307
],
[
2.016133635078643,
-0.014771784333958482,
6.118583385686361
],
[
2.054594646553776,
-0.007421153539867852,
2.0322224290161213
],
[
6.048879823152016,
-0.0004714964314725314,
6.1488788605493285
],
[
6.135076603363612,
3.7521553114978334,
2.0545362266214378
],
[
2.004347048961476,
3.7922038618291563,
6.158349394277088
],
[
2.062490760252091,
3.766051673180365,
2.0067289307597798
],
[
6.101031256809141,
3.739871844904247,
6.0701432031487546
],
[
1.5156287347937745,
1.8012177836448255,
2.3398399962944283
],
[
5.500826754904056,
1.840371257814233,
6.314067067749457
],
[
6.610035568469476,
5.689451191972436,
5.725834682320119
],
[
2.6764525734091804,
5.7230599495465855,
1.7758502932937197
],
[
5.937732384619055,
5.762416322170792,
2.768565466073889
],
[
1.707704579319244,
5.588348545515153,
6.694160564480918
],
[
2.2222546029659145,
1.961055930374333,
5.609849369122487
],
[
6.469108579616231,
1.7803800514831298,
1.4502805587651835
],
[
8.173109219477642,
4.109830442897882,
1.6273077074927504
],
[
3.898534255396989,
4.147810866942046,
5.747284945781168
],
[
0.10346087689555604,
3.4249809934288757,
6.479195550818955
],
[
4.100444961443686,
3.419054919094361,
2.3958995987110097
],
[
6.470578337732571,
3.2754116030836142,
4.134362961185974
],
[
2.433667314675457,
3.3755387788011015,
0.1294283615681842
],
[
1.6394183298273355,
4.0381945391153,
3.931460697629961
],
[
5.770107804585645,
4.091236741952462,
8.058676570651661
],
[
-0.1755807194582131,
0.4203940962332859,
6.307162283325757
],
[
4.33066973909498,
0.43955812462335603,
2.531227778404868
],
[
8.030876361326195,
7.0844704537431955,
1.7220074693226433
],
[
4.161614192693241,
7.176479535092274,
5.688704857892574
],
[
1.7265891749886277,
7.149592841565843,
3.9633333476412687
],
[
5.667245440589747,
7.039732377471196,
8.13782413462972
],
[
2.3737071812106807,
0.387960837960381,
0.11764964954821822
],
[
4.113952355697576,
1.979397321114769,
4.285081039405199
],
[
0.2860200027711743,
1.8805128542951723,
0.16780958871267312
],
[
3.8933428533309735,
5.671252965335924,
3.8784170374660967
],
[
7.832326419409946,
5.596756506624834,
7.957785200781499
],
[
8.077145094460258,
5.5822010761880625,
3.802700819199916
],
[
3.88285055360091,
5.601616393040981,
7.894216269124448
],
[
0.2750621042501032,
1.942590165067332,
4.299410412785209
],
[
4.291041111492062,
1.8713528458969229,
0.2949284351853999
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4316263468714883254509687
|
4316263468714883254509687006721569700690529879460753740089560619391388930048527137383279922493460312246855479933551921312114782695213520000557673064145154
| 2025-04-16T18:49:01
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.340662
|
[
[
0.031205993289159156,
0.4167141159685726,
-0.1373179918585893
],
[
-0.03260955850490513,
-0.036898929908878386,
-0.007853434606147767
],
[
-0.016228803154036568,
0.0585555889467056,
-0.05547592158011736
],
[
0.06279302406682088,
0.09713782009527788,
0.08088176324773166
],
[
0.031310637187823495,
-0.4166778634139985,
-0.13719432179653146
],
[
-0.03263964041189217,
0.036826681910046254,
-0.007813325396831706
],
[
-0.016238573346049452,
-0.058515993958021796,
-0.055509860141846334
],
[
0.06283621859993048,
-0.09712882123421336,
0.08073495325722224
],
[
0.04066919558458802,
0.000031624568883816506,
0.10195503897826312
],
[
-0.020884813868809193,
-0.000005913537270957557,
-0.1553743351396679
],
[
0.0007265937533793938,
0.000004113765058057432,
0.12008928668512865
],
[
0.027659927809113652,
-0.000021854376870930105,
-0.023169496137927837
],
[
-0.024370972645196737,
-0.00002391125939995882,
0.26280556674115385
],
[
0.054749842047370226,
0.000037280995838645475,
0.0478716268702982
],
[
-0.033087012361955916,
-0.000026482362561244714,
0.20791379979928062
],
[
-0.10266569189204253,
0.025284742708717743,
-0.045008189279574104
],
[
0.030323076463573587,
0.04592144512246285,
0.04841464385796178
],
[
0.006180417779099033,
0.16170130579896022,
-0.1953717014682119
],
[
-0.020820536289777043,
-0.07594781628122405,
-0.034247351218644244
],
[
-0.04483669669871633,
-0.03618416323004091,
-0.19292735369277744
],
[
-0.12462085600689506,
0.15862060999110744,
-0.020791225713738384
],
[
0.02974920623797457,
-0.0045379970796696045,
0.04041671325414975
],
[
0.017836771071104766,
-0.014919340313993662,
0.21928861729512558
],
[
0.00618838819889902,
-0.16171210443223763,
-0.1953886707490764
],
[
-0.0207814555217255,
0.07595501537007564,
-0.03422421129019267
],
[
-0.10264512306675225,
-0.025299655107053204,
-0.04500510395578055
],
[
0.030308164065238126,
-0.04591141782013383,
0.04844344021336818
],
[
0.029746378024497158,
0.004518713805959959,
0.040470449310220626
],
[
0.017834971298891864,
0.014913426776722702,
0.2191968289122677
],
[
-0.04483129738207763,
0.03619110520857637,
-0.1929075561984355
],
[
-0.12461082870456604,
-0.15862163843237198,
-0.020873501014899536
],
[
0.12448253065681786,
-0.000026225252245116125,
-0.19052928577424608
],
[
-0.15628219166591795,
0.000024939700664473177,
0.08408432934542938
],
[
-0.010860339753271619,
0.00003496700299348817,
0.056580724608521905
],
[
-0.01576009104773415,
-0.000006427757903214736,
0.13289723708307433
],
[
-0.08000630262131382,
0.00003213878951607368,
0.0016529622223907016
],
[
0.22073434860271662,
-0.000020054604658029976,
0.06236082162540872
],
[
-0.18616663793017615,
-0.000018769053077387032,
-0.20263661056074136
],
[
0.385611223916181,
-2.571103161285895e-7,
0.09356038715666466
]
] |
[
[
0.000017700952597922632,
0,
0.0000026458591732908834
],
[
0,
0.00001678919995666082,
0
],
[
0.0000026458591732908834,
0,
0.000027823641884691132
]
] | false
| null | null | null | null | null | 0.439864
| 0.163575
| null |
CO_7073433729860843165634061
|
7073433729860843165634061418001916770884518663993442154188666397512428207106124636728682262521750467544786777943829972469169718913030704453360416328103288
|
4336269958130938769438785293520903832604453734235948766678828620924318678939223931623370038346143189245258996428425614426758476042422464102664097288915317
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.073910492742022,
-0.042914768011547894,
2.041472800148085
],
[
2.2837763012211982,
-0.013895630217315836,
5.984768803555746
],
[
2.088760320991849,
0.00333237294526024,
2.0174379470150914
],
[
6.276874611220661,
0.009259733159061789,
6.017946258097158
],
[
6.073908018536509,
3.8669316038153307,
2.0414696725718664
],
[
2.2837736707168457,
3.8379188368375554,
5.984762738334449
],
[
2.0887593342791684,
3.8206876214986143,
2.0174423778329835
],
[
6.276874665635374,
3.8147601312681503,
6.017946226514089
],
[
1.6088556244585333,
1.912006980070566,
2.2679679880401507
],
[
5.824749313980531,
1.9120107199616192,
6.324428077109013
],
[
6.734716784486278,
5.7360283741055715,
5.767224769258394
],
[
2.5500491647378496,
5.736030783237845,
1.7210256988733226
],
[
5.818127308479172,
5.736028771803597,
2.5503144453117352
],
[
2.031630823306705,
5.7360271886595315,
6.47607549829102
],
[
2.5355832973521544,
1.9120127313958668,
5.5551599757596035
],
[
7.969563462256315,
4.114501095398231,
1.6494033449977843
],
[
4.1580910265703785,
4.184661329191781,
5.6484233929204075
],
[
0.41741217753132753,
3.451569980462929,
6.376271689497864
],
[
4.22610277762127,
3.3844949044031662,
2.3667384526924553
],
[
6.555717282485338,
3.434907121491563,
4.043721011268078
],
[
2.367995194402067,
3.4276804818263926,
0.11505471332902678
],
[
1.810554575259619,
4.17947673122609,
3.8919447778117666
],
[
6.020602594113846,
4.11711514922791,
8.007005808449378
],
[
0.4174118722504607,
0.37244879029471106,
6.376274831764114
],
[
4.226099906640196,
0.4395230556623436,
2.3667367191737765
],
[
7.969563935801144,
7.357558276090275,
1.649400882082978
],
[
4.1580933226645636,
7.287397560470271,
5.648422289940407
],
[
1.8105536700432736,
7.292583955725118,
3.8919377018331534
],
[
6.0206028802572495,
7.3549441763723635,
8.00701363869962
],
[
6.555719192338418,
0.3891099819935834,
4.043720017615101
],
[
2.3679957962157703,
0.3963390307910274,
0.11506062233246352
],
[
4.455720827902161,
1.9120108958665156,
4.236992472192922
],
[
0.40026228561725924,
1.9120094580351903,
0.13552862361468368
],
[
3.900238280493911,
5.736029039484961,
3.8229150665283784
],
[
8.0863523635285,
5.736028335865376,
7.8388037896510605
],
[
7.970229945884419,
5.736030385539819,
3.750168067919694
],
[
4.169504452067561,
5.736028970652611,
7.717308073821493
],
[
0.4212079990741628,
1.9120093050744111,
4.305370708138986
],
[
4.099887259869614,
1.91201012341458,
0.2885155260845113
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__no_strain",
"paper_LMO_VO__singly_charged_VO__V_OOP__unstrained__AFM__OP"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4314738315250177071395764
|
4314738315250177071395764480662124519090161102456142735081934183627485964182623010064642222851849204128771288105549295057768588305621287814011147322761690
| 2025-04-16T15:14:02
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,121.108104
|
[
[
-0.005743844462312689,
0.023926686018926537,
-0.024548635873641592
],
[
0.004361876513121521,
-0.003277642310007258,
-0.02001012457333973
],
[
0.017822115783085436,
-0.005782925230364234,
0.002905860792885318
],
[
0.016593128471990782,
-0.007797127446915605,
-0.021710652204214222
],
[
-0.004523341791650275,
-0.026592148666231618,
-0.023193921617960054
],
[
0.0043968435161150085,
0.0032714716624201723,
-0.02017570361692654
],
[
0.017556263716208477,
0.005899653313886613,
0.002919487639640133
],
[
0.01602799999714014,
0.008367912348721073,
-0.021916854677749353
],
[
0.013901697682756705,
0.00028436400963821997,
0.033521528796213236
],
[
0.010035529859131103,
0.0004448008469024598,
-0.0019429826589837506
],
[
0.0009327962269145224,
-0.0002383412630512024,
0.005339924155674675
],
[
0.006486636165608184,
-0.0005494447455667958,
0.010392141867601457
],
[
-0.00006633446156117609,
0.000035224113309616756,
-0.0097863899628025
],
[
-0.009346988432538741,
-0.00008458929400630593,
-0.015821026192656625
],
[
-0.017333349072124988,
0.002301651549983133,
0.0037715512272902788
],
[
0.0037201291640645605,
-0.008227273005798733,
-0.003457619531297271
],
[
0.003861539837935285,
0.009362415051506456,
0.006086058293079842
],
[
-0.006319000239492344,
0.017495585681602126,
-0.0032583590362976144
],
[
-0.015948552909456404,
0.005303671601100544,
-0.00009615925823209247
],
[
-0.01300541112073244,
0.017272671037518637,
-0.006681268674917525
],
[
-0.002899175924665975,
0.00748268153029034,
0.012709220036552305
],
[
0.0043621336234376485,
-0.005443025392442238,
0.01781594513549835
],
[
-0.008039582475024865,
0.0034270234036779686,
0.009597670990764117
],
[
-0.006385334701053519,
-0.017596115815208407,
-0.0032429324173298985
],
[
-0.019457851614295522,
-0.005791666981112606,
0.0010510669723336737
],
[
0.0062148705614602645,
0.006648101444136938,
-0.004760911723753091
],
[
0.0037391553274580764,
-0.009269341117067908,
0.006167048042660347
],
[
0.004097309997825201,
0.005558210814067847,
0.01799052304014966
],
[
-0.007938795231102455,
-0.0031740268526074364,
0.01042813731185946
],
[
-0.011907807181179493,
-0.016408780375326577,
-0.004859127864514212
],
[
-0.0027263977922275624,
-0.007510963665064483,
0.01263697203772017
],
[
-0.019391002932102087,
-0.0007214515470568221,
-0.007777072842257574
],
[
-0.007688884003825468,
-0.0003021046214510926,
0.0018357676571581288
],
[
-0.011888781017785977,
0.0006708008147794899,
0.023958567698126477
],
[
0.0011603388566883244,
0.00036741064174775436,
-0.007868604114799352
],
[
0.01742590878593128,
0.0008186392465534288,
0.00019463250930934223
],
[
-0.00870961195885597,
0.00011852785573527974,
-0.00966066301821562
],
[
0.00006222069650311866,
-0.00025171099948988906,
0.011232635491025817
],
[
0.026560781207663933,
-0.000038566547419288417,
0.020214013054029704
]
] |
[
[
0.00004649823856652566,
4.011482393986611e-9,
0.0000025621911119305905
],
[
4.011482393986611e-9,
0.00004789079602615245,
5.730689134266587e-10
],
[
0.0000025621911119305905,
5.730689134266587e-10,
0.00004997103618189121
]
] | false
| null | null | null | null | null | 0.036291
| 0.018262
| null |
CO_8397136675714376616885638
|
8397136675714376616885638393868131388974930992681609770119029729711548003631719531929958287691656950318527577191024494108276989642668853088163559467951290
|
12532443472177637705759916753759416775552248402922787239911155564544963714277653092511308512868112889186536114334512259624971945431756755411282057271711789
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.662534696481256,
0.19483130141640648,
2.59481149940053
],
[
2.6323197000859535,
-0.000962168418573304,
6.548611177657491
],
[
2.357696508191572,
0.031002924908699377,
2.2077785183397745
],
[
6.8109586821883905,
-0.062283406320963325,
6.47653915394869
],
[
6.662692641162791,
3.618740296845619,
2.5950039628947605
],
[
2.6323232169421615,
3.814921279404761,
6.548572510412735
],
[
2.357679747375933,
3.782955575845255,
2.207787890983624
],
[
6.81087572287281,
3.876315295128915,
6.4765120141442765
],
[
1.724664009013218,
1.9070189497977266,
2.5127519371687326
],
[
6.324170707902826,
1.9070363566721906,
6.687618117259562
],
[
7.479851239296526,
5.720889134691668,
6.227551772871301
],
[
2.8621611283703396,
5.720848874620055,
1.9728739887565885
],
[
2.3785815299193778,
5.720933315505383,
7.044693332665409
],
[
2.8295104001582505,
1.9069646925242536,
5.952538646235131
],
[
6.783159051385503,
1.9073011364383639,
1.5625703461609426
],
[
8.383380669107355,
4.279422259928601,
1.98897508394293
],
[
4.473341871548721,
4.169691687955239,
6.0330360441075115
],
[
0.7907136717258784,
3.449565568948422,
6.944373166765293
],
[
4.7470523992330875,
3.5815985958525443,
2.9919356066734704
],
[
7.306181172502945,
3.519900455638954,
4.588560899018011
],
[
2.697950681968538,
3.4283969407635557,
0.34420961263571215
],
[
1.968734296974463,
4.182638649628479,
4.100742717076435
],
[
6.462757419813918,
4.195193849835631,
8.338900274402912
],
[
0.7907026562521038,
0.36437469348964957,
6.944377194606151
],
[
4.746568129107934,
0.23226846160120046,
2.992109752897428
],
[
8.383758221859232,
7.162224984966271,
1.9887882373505215
],
[
4.473325492555195,
7.272183005748914,
6.033050421233016
],
[
1.9686957911869092,
7.259234297285905,
4.100760325881622
],
[
6.462776954319748,
7.246694093535895,
8.339024683544778
],
[
7.30634187315364,
0.29416819966107355,
4.588817961067849
],
[
2.6979695072545646,
0.3855486306949482,
0.34419289713074896
],
[
4.831709499044238,
1.906868519924233,
4.760898552437407
],
[
0.46688505719251516,
1.9069399857466944,
0.3076396655267176
],
[
3.980396085537215,
5.7210313264300074,
4.199967235081942
],
[
8.675318304625922,
5.720980753433645,
8.471406860277149
],
[
8.685767146176005,
5.7210390077282485,
4.084328834897781
],
[
4.57690984939079,
5.720940607780575,
8.265209706548244
],
[
0.6963526744109361,
1.9069387195148095,
4.725214271357869
],
[
4.715064229238924,
1.906970398195638,
0.3763247317311902
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4336795842815723719706050
|
4336795842815723719706050042894481348585419936038749777290724777443497577802614228097322748983250808051483596803931015352029209169284460520127241331005914
| 2025-04-17T18:37:27
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,124.502837
|
[
[
0.003237533100691198,
0.0017367801854486218,
0.01604959726369494
],
[
0.0026474649251760855,
0.005538413319725945,
0.0020931350836028467
],
[
0.0001174994144707654,
0.0009487370665144953,
-0.0048637558502045266
],
[
-0.0007705596174373826,
0.0008245527838243865,
-0.011928890227102036
],
[
-0.0035699767394454644,
0.011895722996321448,
-0.010452819902207804
],
[
0.00010567233992885026,
-0.005719161871964344,
-0.0006988258392375061
],
[
0.001898245463977376,
-0.002030400166467471,
0.0007962706490502416
],
[
0.0008986005548694202,
0.0002902775469091775,
0.004775052791140163
],
[
0.004396329295482751,
0.005494190345351828,
-0.002030914387099728
],
[
0.0024332920318409705,
-0.00596058845880909,
0.0031786548382977515
],
[
-0.00628660433966014,
0.004692520379662887,
0.009224603922061533
],
[
0.011130048474890509,
-0.007875546093334825,
-0.00979024661754443
],
[
-0.007796613226283346,
0.004303255361044202,
-0.0054206567949390515
],
[
0.0034527344352908275,
-0.009476314921551422,
0.017482987276111823
],
[
-0.009932171512047411,
0.004721573845385417,
-0.003274814096529844
],
[
0.0034668755026779005,
-0.0030112760224980397,
-0.0017092693816228629
],
[
-0.005002852531230093,
0.0003216450054768654,
-0.004654982273508112
],
[
-0.003538352170561648,
-0.0013598564620041097,
-0.004750370200791819
],
[
0.002957797076743293,
-0.005267419046526413,
0.013200043630041782
],
[
0.007073104796697496,
-0.0013248894590106217,
-0.0011073741315658348
],
[
0.00443849538732784,
0.00424334865738624,
0.005035762651694553
],
[
0.0053748911586681625,
-0.008626051106114176,
-0.008121086445237628
],
[
-0.005744615793261074,
0.007992017066541074,
0.009125102229719769
],
[
-0.0005581864963151678,
0.0014701567876232746,
-0.00693040857124613
],
[
-0.0041302201182896615,
0.005113924187797645,
0.01015277216328574
],
[
0.004058743450405914,
0.007564185500503102,
-0.00028719222311563445
],
[
-0.002433034921524842,
-0.0022083205052284547,
-0.003788006287522508
],
[
0.0011515971059399522,
-0.001337744974817051,
0.007671143392012595
],
[
0.0003944072249412562,
-0.017332834851492732,
-0.000026482362561244714
],
[
-0.007235598516490764,
0.002738481977085606,
-0.01052121124629801
],
[
-0.0006489464379085597,
0.020067974394468665,
0.00003445278236123099
],
[
0.007496051266729025,
-0.001061094274662689,
-0.005826376873789965
],
[
0.003367116700020008,
0.0012770669402107037,
-0.0007268508636955224
],
[
-0.004179071078354093,
0.001332602768494479,
0.007282906814658425
],
[
0.005776754582777148,
-0.011000979096193958,
-0.004647526074340383
],
[
0.00009487370665144951,
-0.0040836831510703865,
-0.0024458904373312715
],
[
-0.014486880762265371,
-0.007128640624981271,
-0.006039264215544438
],
[
-0.007658544986522293,
-0.0002095449076448004,
0.002375956431344295
],
[
0.008004101251399118,
0.0024466617682796575,
0.001565030494274724
]
] |
[
[
-0.000055902872504770555,
1.9369729273821065e-7,
0.000004006324773765771
],
[
1.9369729273821065e-7,
-0.00005742093205643777,
-8.280845799015219e-7
],
[
0.000004006324773765771,
-8.280845799015219e-7,
-0.00004460883035895797
]
] | false
| null | null | null | null | null | 0.020184
| 0.010097
| null |
CO_3153353883971228913520667
|
315335388397122891352066723759201408187649303406345863662628752751709169520069801837784385973160786736494811102593267776500103630179758854534188709272630
|
6938758482242953382408242686722057837473831928553881389500071252860411618598217366495779613861521649902700685538985842799886774331331335247995722401612222
|
[
[
7.614164806949442,
0,
-0.2114582406283654
],
[
0,
7.4380498982080985,
0
],
[
0.10485696266309132,
0,
7.616373765192382
]
] |
[
[
5.7676477515914515,
-0.0006839658783897257,
1.7914356833116498
],
[
1.9649141812070943,
-0.007721290838331863,
5.647971092349585
],
[
1.96021700686913,
-0.004184155961438594,
1.8551173913941374
],
[
5.757545370126154,
0.0064059609704325395,
5.508480242487553
],
[
5.7448159573670665,
3.7357251636955517,
1.7603131794948172
],
[
1.9609700238386263,
3.721251529341078,
5.6829901310765765
],
[
1.940151149010649,
3.727112169683223,
1.8158197930013145
],
[
5.777132752557219,
3.726358732418784,
5.537482456196813
],
[
1.6018818530735852,
1.8755551357803262,
2.1318807043744066
],
[
5.355233314571978,
1.8077410588191316,
5.7748634009849225
],
[
6.120948541489757,
5.646242979469253,
5.140179328557183
],
[
2.313740326292032,
5.569045259583827,
1.5518552290624807
],
[
5.555217602916417,
5.658673641848436,
2.3178797531848727
],
[
1.6544582548208036,
5.521527634835519,
6.031491800147432
],
[
2.21404501689357,
1.92164227477221,
5.316305575896277
],
[
6.110908211285103,
1.799050612393213,
1.4499667212590217
],
[
7.6822031042009,
4.050179664513699,
1.5140372715177604
],
[
3.821580891086082,
4.063147116077936,
5.468939043461997
],
[
0.09872629969906181,
3.3936219140435857,
5.862923135935309
],
[
3.8173833805799107,
3.4085474471196253,
1.9235923699468225
],
[
5.895302914074076,
3.3277740930110324,
3.656165546490363
],
[
2.072509964024979,
3.33910904138361,
-0.09676709632314079
],
[
1.7955931934431373,
3.960038183252962,
3.7884624257440924
],
[
5.6672828397044706,
4.05018107030513,
7.45340176084962
],
[
-0.013601577738253434,
0.3843057257615631,
5.713781834847023
],
[
3.9522702812132007,
0.3616576820070082,
2.109290716018448
],
[
7.5976001814680085,
7.092443483253124,
1.6035215009738741
],
[
3.9184281808794648,
7.120107204881387,
5.338523227726044
],
[
1.807157048351028,
7.133732908985516,
3.721379663141356
],
[
5.613536723123608,
7.034818218117643,
7.46617477982388
],
[
2.0711490678283866,
0.316912880442204,
-0.028267428278847737
],
[
3.8373901157771413,
1.9412161650657853,
3.780943129852377
],
[
0.11525788503482477,
1.8475817160684505,
0.03054620568201699
],
[
3.7524587571207677,
5.562265439911361,
3.643576481548131
],
[
7.577094585100022,
5.587824513254578,
7.368555205534303
],
[
7.680409025556964,
5.54055902352172,
3.5131500879815727
],
[
3.844063801745878,
5.566704929249705,
7.374598342488526
],
[
0.1500861277351591,
1.9131200175305898,
3.865052688043528
],
[
3.8906218957828442,
1.836294542290369,
0.012549207365021658
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4335731061743930206155051
|
4335731061743930206155051238903539157746801655626459777073108470328383135405336449199449284537550838114119191875256224852362692192444999663551768895442429
| 2025-04-16T18:43:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.444999
|
[
[
-0.0032074511937041535,
-0.007198060410335991,
-0.014301247114020532
],
[
0.0018409098634807007,
0.00016480771263842583,
-0.00252276642185372
],
[
-0.0017388370679776507,
0.003084295352278559,
0.000018769053077387032
],
[
-0.0030598698722463435,
0.0008677473169339895,
0.013443269989099428
],
[
0.0010397541184240158,
0.002151756235680165,
0.004874297373165799
],
[
-0.00309509398555596,
0.0037098447514194166,
0.0020856788844351173
],
[
-0.0019419542177192362,
-0.0012472421435397874,
-0.0004705118785153187
],
[
0.00026585206687696145,
-0.0006934265225988057,
0.000199774715631914
],
[
-0.002517624215531148,
-0.006402818202550264,
-0.0044078992597085375
],
[
0.00272511224064692,
0.0034481064496005133,
0.0034560768694004997
],
[
-0.0020496834401771153,
-0.0010466960969594877,
-0.0021471282499898508
],
[
0.0061462221070539315,
0.010119090711872896,
0.004600217776172723
],
[
0.0015670873768037525,
0.0006116654420699144,
-0.007167464282716689
],
[
0.0003594402219477681,
-0.0021239883215382776,
0.00005450738701926097
],
[
-0.00044942883259277433,
-0.005355607884958519,
-0.004912092589636701
],
[
0.0006173218690247433,
-0.0028112441965499973,
0.010574433081736627
],
[
-0.01185329979416023,
0.004105280417625188,
0.004194240587005679
],
[
-0.004149760502315433,
0.002293938240499275,
-0.0034241951902005546
],
[
0.000796013538734113,
0.00006376335839989018,
0.0031362316361365342
],
[
0.010086437701724564,
0.003446049567071484,
-0.0014413604322168726
],
[
-0.003697760566561373,
0.004608702416604966,
0.001024584609772429
],
[
-0.004296056272192601,
-0.004164672900650892,
0.006959976257600917
],
[
0.00411402216837356,
-0.00003188167919994509,
-0.0061778466759377475
],
[
0.008419334411946791,
-0.004710260991475759,
-0.0003517269124639104
],
[
-0.006703637272420712,
-0.0051018400029396015,
-0.0039078196948384315
],
[
0.0009153127254177784,
-0.006047234635344424,
0.0010896335197529622
],
[
0.0028917197254982457,
0.0036000586464325097,
-0.0005273332583797369
],
[
0.003371230465078065,
0.004992568118584949,
-0.0007317359597019656
],
[
0.001189906543043112,
-0.004275230336586185,
-0.002701972312195347
],
[
0.0020221726363513558,
0.006155478078434561,
-0.002465945041989301
],
[
-0.0009970738059466699,
0.001952495740680508,
-0.002596557082582625
],
[
-0.0004890238212765772,
0.0017244388902744497,
-0.010412196472259487
],
[
0.000048850960064431995,
-0.0007695311761728682,
0.008701641539055982
],
[
0.0023983250288474823,
-0.004683778628914515,
-0.006961261809181559
],
[
-0.0008908872453855626,
-0.0012140749127591993,
0.008399794027921018
],
[
0.005060445242042898,
-0.0017992579922678693,
-0.002697601436821161
],
[
0.0029971349551109676,
-0.0052028843571781365,
0.0074461718654000785
],
[
-0.0047832803212562785,
0.003240104203852484,
-0.005681109545177313
],
[
-0.0029526548704207215,
0.004540053962198632,
0.0057487295583191315
]
] |
[
[
-0.0000302391273547845,
1.2664822986729156e-7,
-0.0000015123288625329523
],
[
1.2664822986729156e-7,
-0.000012291182055174975,
-0.0000011226420014028244
],
[
-0.0000015123288625329523,
-0.0000011226420014028244,
-0.000025660306736505497
]
] | false
| null | null | null | null | null | 0.016329
| 0.007261
| null |
CO_2770377139994358333007152
|
277037713999435833300715236674492671382291345245949758624374373160333439043551083502631048096168365674482441085512038046989224276933731406271278538002615
|
7288160930397894984365992729407789124121431227929815295546919359227306062493239549062422195156219251746854839422367601378153287773223165735711392570636515
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.788483847907397,
-0.011289195620175337,
1.9280216936201044
],
[
1.8919038174115834,
-0.008353046075876672,
5.734113682109095
],
[
1.9520119795138198,
-0.01583630691571034,
1.9352986382078663
],
[
5.710590345326468,
0.006952267031527547,
5.739178412341815
],
[
5.770754581373214,
4.0176993142664585,
1.9145313392182186
],
[
1.891123159881824,
4.033783426858597,
5.787312628836872
],
[
1.9365902839618394,
4.011658085233948,
1.8836986650136605
],
[
5.732875451644237,
4.022670982905352,
5.74386235363819
],
[
1.5625772455510218,
1.9230025409449407,
2.254961095163349
],
[
5.264209040983703,
1.8908702201996868,
5.886529664296491
],
[
6.175866565356176,
6.170249293237908,
5.417077618793725
],
[
2.37569718977178,
6.089583968166526,
1.636077767063135
],
[
5.545492591695013,
6.1831148551444794,
2.479563660327049
],
[
1.5986628406932024,
5.975213071903875,
6.177950367739097
],
[
2.090043869710068,
2.075883064098537,
5.351377724172906
],
[
6.152117184089077,
1.8640740973262657,
1.5999813398153366
],
[
7.6737594902560415,
4.384287844659957,
1.561582719799685
],
[
3.7741416245635397,
4.396499039934093,
5.449926026993766
],
[
0.008100134837137615,
3.6621482950772677,
6.071844805843772
],
[
3.8743210303887388,
3.648261564669169,
2.213972246088284
],
[
6.095018241255776,
3.674610379746146,
3.808026916851013
],
[
2.2492595035921434,
3.5333878858024788,
0.0418877101591794
],
[
1.59766066565775,
4.292531003161184,
3.7806581731925197
],
[
5.427945695761122,
4.387704259240185,
7.693299338312237
],
[
-0.10918480575962888,
0.4903902001608675,
5.886461149873293
],
[
3.9861221797025292,
0.45774900164959403,
2.345775040229472
],
[
7.618069908245556,
7.5862053150111475,
1.6701528421352005
],
[
3.877305951728295,
7.640654834449412,
5.381027892629537
],
[
1.6525505280055794,
7.594206881443306,
3.7804733889654503
],
[
5.375579134764386,
7.5692063579552,
7.676500145455931
],
[
2.2088293392468037,
0.42179914202773694,
0.055240838893690455
],
[
3.833750113916461,
2.1158382722850715,
3.9568205782461963
],
[
0.25626964098957017,
1.9903738680269507,
0.09561171261085954
],
[
3.6677656031925903,
6.029855074790785,
3.7254170763562144
],
[
7.439467401524264,
6.020830677540196,
7.563818621606615
],
[
7.635185229312433,
5.950772379808625,
3.6519048195930437
],
[
3.7106727074480403,
6.019710171550256,
7.460618803770817
],
[
0.12374178395164201,
2.099107679027648,
3.998700571067411
],
[
3.991139265497612,
1.9607332559239221,
0.21432428631281888
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4337830090375537979462849
|
4337830090375537979462849657662968315429727519377753498908819742389018557491290453717522229426938099108246415108096606652970422425680874539598825869409200
| 2025-04-16T21:21:56
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.840322
|
[
[
-0.061317467962558915,
-0.11999698408163849,
-0.07686030079316442
],
[
-0.023024485919631313,
-0.020626418001099957,
0.06893667507071354
],
[
-0.03502793813841064,
0.04544399126541206,
0.037815013965244546
],
[
-0.03254373826397621,
0.04642666689365553,
0.027714949416765174
],
[
-0.06232122663672493,
0.1212974480606169,
-0.07931878963598597
],
[
-0.009911859797073253,
0.011235977925135488,
0.06691964464068476
],
[
-0.03551567640810657,
-0.04782894655782085,
0.03954613772373834
],
[
-0.038102463298676316,
-0.04757929244086,
0.007591182083696603
],
[
0.06646301671924038,
0.013393904808402739,
-0.022856592883199345
],
[
0.09927157860882903,
0.13235936230173334,
0.07030347351125311
],
[
-0.032792106829356425,
-0.12918225012533235,
0.03390076651250291
],
[
-0.030076507670406268,
-0.013990400741821068,
0.09630092601627932
],
[
0.05370494572262364,
0.034070973541780035,
-0.03025134268537371
],
[
-0.0273843055502238,
-0.03422961060683137,
-0.008527834965353054
],
[
-0.013841276758466485,
-0.0020396561378481,
-0.04603688765440458
],
[
0.01844869362349081,
0.04718874187066066,
0.01340650321389304
],
[
0.22794886407328482,
-0.014338013889226918,
-0.057311175016643234
],
[
-0.23759332914158432,
-0.014328500807530162,
-0.01588144711694684
],
[
-0.005009794509765565,
0.009714656184602625,
0.00363451142879374
],
[
0.0101874820559631,
-0.0011729372621786251,
-0.006393048010537377
],
[
-0.07048087962938185,
0.04957446849401785,
0.009032799626229606
],
[
0.05561578959209132,
-0.01693225697896439,
-0.035224370419932885
],
[
0.03954099551741577,
-0.06546568580297758,
0.0009258542483790508
],
[
-0.05539184650674331,
0.036756233683427016,
-0.009991821105389244
],
[
-0.0064246725794211935,
-0.027750944861023176,
0.008504952147217611
],
[
0.021429887739001802,
-0.03266380878160826,
0.010208307991569516
],
[
0.049122468558263785,
0.018871125872890082,
-0.060026517065277264
],
[
0.03075090802961155,
-0.015170279982535161,
-0.07084109118227801
],
[
0.05124362866632465,
0.08227761515399377,
-0.024526524386454533
],
[
-0.001881790403745146,
-0.027000182737927692,
0.01636867116601052
],
[
-0.043022783418429134,
-0.023585243519107766,
0.038489157214133714
],
[
-0.005133721682139545,
-0.0011508257749915664,
0.0013868530451976115
],
[
-0.0209532052128994,
-0.010176940533001827,
0.003364288486542593
],
[
0.025120706327027703,
0.015665988672031082,
-0.0821392898039166
],
[
0.019004051906328562,
0.003670506873051743,
0.09765744004417375
],
[
-0.0044788617069600285,
-0.014712623619826273,
-0.03169964509612605
],
[
0.06344454160789073,
0.016941770060661145,
-0.06321725608843307
],
[
-0.0036882474848646154,
-0.01593518317301772,
0.03520791535970066
],
[
0.024621140982789856,
0.010967040534464984,
0.03388842521732874
]
] |
[
[
7.449895874546564e-9,
3.163340402115156e-7,
-0.000007039578532533076
],
[
3.163340402115156e-7,
-0.000011723270761969157,
-7.95992720749629e-7
],
[
-0.000007039578532533076,
-7.95992720749629e-7,
0.0000037008790429093614
]
] | false
| null | null | null | null | null | 0.238554
| 0.078744
| null |
CO_5296615914001655538517018
|
5296615914001655538517018224170704786007931399023380445703844744420734141683525027569913231157532889701386740999022900559119810919732252678272495951441933
|
1524520908516839289032335571184392420841829788971871188596964915019766906485371194784670185365608623074812051698454354705905607033026056534107412228837953
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.023912860817223,
0.024201135950398394,
1.9869936412069287
],
[
1.982555227582681,
0.013886413283451913,
6.0064299952781655
],
[
2.0165489074146405,
-0.00462665418813313,
1.997085810214647
],
[
5.98070453282431,
-0.015246148519853458,
5.989080881983136
],
[
6.023821726767459,
3.7929712811053546,
1.9868211146372725
],
[
1.9846747575268016,
3.8006376820587517,
6.0110686656678505
],
[
2.0163736797481047,
3.821379331734224,
1.9977339216290564
],
[
5.981503649938855,
3.831730941826569,
5.986546270166094
],
[
1.5131469682789118,
1.9120514355610605,
2.322829311390205
],
[
5.428592706732554,
1.9333360754670268,
6.186797305761198
],
[
6.513418479620326,
5.700439454060643,
5.672784531076902
],
[
2.5053651471575105,
5.721582139977518,
1.716475408301377
],
[
1.6488857252174662,
5.762553160627847,
6.423912384142342
],
[
2.277971891829313,
1.8723965524471233,
5.484038442046133
],
[
6.302176632871764,
1.9080276678657726,
1.3594046734163174
],
[
7.877305007970477,
4.2755015938160765,
1.7009817008292165
],
[
3.9349126875136844,
4.219683743240213,
5.722121831693137
],
[
0.028292423502171597,
3.419547827364042,
6.293957083185967
],
[
4.130087858612256,
3.526349260415975,
2.3906695731539127
],
[
6.368891807870815,
3.5242803125151743,
3.883697629098326
],
[
2.323438232925621,
3.43479042607992,
0.11014284324660073
],
[
1.7317307639523987,
4.21573680399054,
3.910341112869325
],
[
5.625490658198901,
4.274263933666502,
8.105980820814876
],
[
0.0840918266959991,
0.39865337632176356,
6.291566676378394
],
[
4.129805290314674,
0.28763235617286614,
2.3912673946196055
],
[
7.877616992651536,
7.17783978328747,
1.7004914996939497
],
[
3.8790715052237354,
7.236589863555063,
5.725902576175554
],
[
1.7260004748268556,
7.226445233753453,
3.899921567723178
],
[
5.628564794139209,
7.180477898360341,
8.099202210417664
],
[
6.365524826678524,
0.287549130446108,
3.8901718146891793
],
[
2.3295092598285967,
0.38934001900340603,
0.11794607239078869
],
[
4.188939820936994,
1.9083038120791298,
4.125354729745878
],
[
0.2562386524981598,
1.9079387090147442,
0.1375946981859528
],
[
3.6765886363873057,
5.726341785853951,
3.9321099478785353
],
[
7.727125651686554,
5.7261302328049775,
7.822998823875263
],
[
7.920945447532915,
5.722568557979474,
3.811926927743452
],
[
3.798780257691976,
5.728001865042642,
7.7724524627487614
],
[
0.12389809919423489,
1.9062354061914089,
4.210321112475202
],
[
4.198656065985141,
1.9107560395674692,
0.1778608204409037
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4337033553855642239871911
|
4337033553855642239871911650641912210380060413826473370701897390272423213609037716807947310624533156398701543365210882149030361567509561437633981624086061
| 2025-04-17T17:35:57
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.401586
|
[
[
0.000012598405490300883,
-0.000006427757903214736,
0.000005142206322571789
],
[
-0.000012598405490300883,
0.000006427757903214736,
-0.000005142206322571789
],
[
-0.000010541522961272166,
2.571103161285895e-7,
0.000008227530116114864
],
[
0.000010541522961272166,
-2.571103161285895e-7,
-0.000008227530116114864
],
[
0.000010541522961272166,
0.000008484640432243452,
0.000012855515806429473
],
[
-0.000010541522961272166,
-0.000008484640432243452,
-0.000012855515806429473
],
[
-0.000010284412645143578,
0.000005142206322571789,
0.000025196810980601766
],
[
0.000010284412645143578,
-0.000005142206322571789,
-0.000025196810980601766
],
[
0.0019499246375192228,
0.00003136745856768791,
0.002662891544143801
],
[
0.0019368120113966644,
0.00003316723078058804,
0.0026695764123631444
],
[
-0.0019499246375192228,
-0.00003136745856768791,
-0.002662891544143801
],
[
-0.0019368120113966644,
-0.00003316723078058804,
-0.0026695764123631444
],
[
-0.0026657197576212158,
0.000011055743593529346,
-0.0019542955128934087
],
[
-0.00266674819888573,
0.000010541522961272166,
-0.0019458108724611648
],
[
0.0026657197576212158,
-0.000011055743593529346,
0.0019542955128934087
],
[
0.00266674819888573,
-0.000010541522961272166,
0.0019458108724611648
],
[
-0.0006944549638633202,
0.002145842698409208,
-0.0007317359597019656
],
[
-0.0006887985369084911,
0.002154841559473708,
-0.0007253082017987508
],
[
0.0006944549638633202,
-0.002145842698409208,
0.0007317359597019656
],
[
0.0006887985369084911,
-0.002154841559473708,
0.0007253082017987508
],
[
0.0007157951201019931,
-0.002142500264299536,
0.0007304504081213227
],
[
0.0007229942089535936,
-0.0021445571468285646,
0.0007163093407342502
],
[
-0.0007157951201019931,
0.002142500264299536,
-0.0007304504081213227
],
[
-0.0007229942089535936,
0.0021445571468285646,
-0.0007163093407342502
],
[
0.0007260795327471367,
0.0021476424706221076,
0.0007301932978051941
],
[
0.0007191375542116647,
0.002154841559473708,
0.0007289077462245512
],
[
-0.0007260795327471367,
-0.0021476424706221076,
-0.0007301932978051941
],
[
-0.0007191375542116647,
-0.002154841559473708,
-0.0007289077462245512
],
[
-0.0007193946645277933,
-0.002150470684099522,
-0.0006947120741794487
],
[
-0.0007276221946439082,
-0.0021527846769446796,
-0.0006885414265923627
],
[
0.0007193946645277933,
0.002150470684099522,
0.0006947120741794487
],
[
0.0007276221946439082,
0.0021527846769446796,
0.0006885414265923627
],
[
0.00045302837701857463,
-0.0000035995444258002527,
-0.002289053144492832
],
[
0.0004414584127927881,
-0.000013369736438686651,
-0.002290595806389604
],
[
-0.00045302837701857463,
0.0000035995444258002527,
0.002289053144492832
],
[
-0.0004414584127927881,
0.000013369736438686651,
0.002290595806389604
],
[
0.002286482041331546,
-2.571103161285895e-7,
-0.000444029515954074
],
[
0.0022849393794347746,
0.000005142206322571789,
-0.00043991575089601657
],
[
-0.002286482041331546,
2.571103161285895e-7,
0.000444029515954074
],
[
-0.0022849393794347746,
-0.000005142206322571789,
0.00043991575089601657
]
] |
[
[
0.00002112618549347377,
0,
-0.00001504477818419007
],
[
0,
2.0630480883359714e-7,
0
],
[
-0.00001504477818419007,
0,
0.00002112618549347377
]
] | false
| null | null | null | null | null | 0.003305
| 0.002081
| null |
CO_7872009394115480443633258
|
7872009394115480443633258232659901361523045448094455702080688230349435321979335886607441790583502547562969881418598020100627144324738241136864270231464416
|
12718087375964433088393775090134567496178774763138854422950445254027488894886096363190654432616190162378162235630685479295047781173583096471742199176044360
|
[
[
8.151239269,
0,
0
],
[
-1.5e-7,
7.51421752,
-4.16e-7
],
[
0,
0,
8.151239269
]
] |
[
[
6.113428921919443,
1.6531278543999998e-7,
2.037809222209524
],
[
2.0378103470805553,
-1.6531278543999998e-7,
6.113430046790476
],
[
2.037810118845851,
1.2022748032e-7,
2.0378097112838827
],
[
6.11342915015415,
-1.2022748032e-7,
6.113429557716116
],
[
6.113428855070695,
3.757108354232254,
2.0378089000922057
],
[
2.0378102639293054,
3.757109165767746,
6.113429952907794
],
[
2.037810060148335,
3.757108587172997,
2.037809030512021
],
[
6.113429058851665,
3.757108932827003,
6.113429822487978
],
[
1.5119995977997636,
1.878552937270236,
2.327578003906411
],
[
5.587621115236037,
1.8785527945001033,
6.403197467230394
],
[
6.639240002123353,
5.635664582729764,
5.823661330016705
],
[
2.5636184846870793,
5.635664725499897,
1.7480418666927224
],
[
5.8236607877540205,
5.635662696661166,
2.563619092159823
],
[
1.748042302578755,
5.6356628394312995,
6.639239060860625
],
[
2.3275780948600397,
1.8785548233388336,
5.587619279917059
],
[
6.403196816421245,
1.8785546805687006,
1.5119993112162577
],
[
8.004978036131217,
4.127230373153186,
1.6913634491187473
],
[
3.9293590618816148,
4.127229524046606,
5.766982887989052
],
[
0.1462605937944309,
3.3869869214202883,
6.459875403881264
],
[
4.221880057118389,
3.3869877705268685,
2.38425596501096
],
[
6.459876485625343,
3.386987116789944,
4.221877638571072
],
[
2.3842566962517973,
3.3869871393325965,
0.14625858280905898
],
[
1.6913627556432493,
4.12723017778353,
3.92936121442894
],
[
5.766982422748206,
4.127230155240877,
8.004980270190954
],
[
0.14625966771763002,
0.3701212299280925,
6.459876174091841
],
[
4.2218792207052545,
0.3701203432504251,
2.384256164634884
],
[
8.004978962208002,
7.1440969362946145,
1.6913626789081222
],
[
3.929359898294732,
7.144097822972282,
5.766982688365079
],
[
1.691362630210154,
7.144097394661883,
3.929360150773665
],
[
5.7669824032812285,
7.144097056522094,
8.004979328804284
],
[
6.459876611058422,
0.3701207715608238,
4.221878702226299
],
[
2.3842567157187586,
0.3701211097006121,
0.1462595241956794
],
[
4.332609618930994,
1.8785543724857825,
4.25807426190073
],
[
0.25699088106730295,
1.8785548984810088,
0.18245456219078707
],
[
3.8186295000690063,
5.635663147514217,
3.893164591099269
],
[
7.894248237932696,
5.635662621518991,
7.968784290809212
],
[
7.968785150559557,
5.635663538253529,
3.818627678472369
],
[
3.8931654100934496,
5.635663387969178,
7.894248225911176
],
[
0.18245396844044293,
1.8785539817464714,
4.332611174527631
],
[
4.25807370890655,
1.8785541320308217,
0.25699062708882386
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4334767299458852106381324
|
4334767299458852106381324625254519338073447308647979665599359943021410763943545246810101013017003267323175106524977481476139614713621908838915905371133075
| 2025-04-16T16:04:50
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,133.144234
|
[
[
0.00422509382494111,
-0.001701041851506748,
-0.000777244485656726
],
[
0.0022103773877574836,
0.0028724364517886012,
-0.013114168784454833
],
[
0.017953242044311014,
-0.009594328556654444,
-0.0014542159480233018
],
[
0.0036005728670647666,
-0.015071549621141784,
-0.01403179550271777
],
[
0.004222265611463696,
0.0016964138658164332,
-0.0007782729269212403
],
[
0.0022116629393381265,
-0.0028729506724208586,
-0.013114940115403222
],
[
0.017952984933994887,
0.009594585666970572,
-0.0014513877345458874
],
[
0.0036000586464325097,
0.015071806731457913,
-0.014031024171769383
],
[
-0.0007430488136116236,
7.713309483857683e-7,
0.013229611316396571
],
[
0.009241830313242149,
-0.0000012855515806429473,
0.016722969181635714
],
[
0.012056674054217944,
0.0000012855515806429473,
0.006504119667104927
],
[
0.009782019087428314,
5.14220632257179e-7,
-0.012233823062030543
],
[
-0.005631230143848366,
0.000001028441264514358,
0.004470119956211656
],
[
-0.02177441556261411,
0.000002056882529028716,
-0.006898526892046184
],
[
-0.010796576394871728,
0.0000017997722129001264,
0.013961604386414663
],
[
-0.00021314445207060067,
-0.011295370408161191,
0.008744064741217198
],
[
-0.003967983508812521,
0.007760874892341473,
0.004996167663010751
],
[
-0.00395178555889642,
0.006287889891240784,
-0.006760972872917389
],
[
-0.0006828849996375336,
-0.0023399609870862923,
-0.0034265091830457117
],
[
-0.00010927188435465052,
0.00782720935390265,
-0.014191718119349753
],
[
-0.0005394174432377807,
0.0051990277024362075,
-0.003051128121497971
],
[
-0.0025801020223503953,
-0.007479853316812925,
0.009972023611047343
],
[
-0.010108292078595494,
-0.0010855197546949047,
0.007597609841599819
],
[
-0.003952556889844806,
-0.00628840411187304,
-0.006759173100704488
],
[
-0.000683913440902048,
0.0023412465386669352,
-0.0034270234036779686
],
[
-0.00021417289333511502,
0.011294856187528936,
0.008743293410268813
],
[
-0.003965669515967364,
-0.007760874892341473,
0.004997453214591393
],
[
-0.00258113046361491,
0.007479081985864539,
0.009971509390415084
],
[
-0.01010726363733098,
0.001086548195959419,
0.0075945245178062745
],
[
-0.00011055743593529347,
-0.007827723574534907,
-0.014189147016188465
],
[
-0.000540445884502295,
-0.005199799033384593,
-0.0030495854596011996
],
[
-0.003540151942774548,
2.571103161285895e-7,
-0.01913363550565737
],
[
-0.006466324450634025,
0.0000017997722129001264,
0.003633225877213097
],
[
0.002188265900570425,
-5.14220632257179e-7,
0.008112601804805384
],
[
0.0029153738745820758,
-7.713309483857683e-7,
-0.013275376952667459
],
[
-0.0018825617346935317,
-5.14220632257179e-7,
0.0114033567409352
],
[
-0.006943778307684816,
-0.000002313992845157305,
-0.006050319959137967
],
[
-0.00015658018252231098,
0,
0.01889246602912875
],
[
0.010083095267614892,
0.0000017997722129001264,
0.011653525078528317
]
] |
[
[
0.00005944329225192045,
0,
0.000002498580462540232
],
[
0,
0.00006210691656152757,
0
],
[
0.000002498580462540232,
0,
0.0000632106472887873
]
] | false
| null | null | null | null | null | 0.022841
| 0.012947
| null |
CO_3978115412766028292856109
|
3978115412766028292856109530686251509597601517936963676978796470206948083526168066846823635959394194684176506058486980173261835899554025816486717128247570
|
9857428427428697454947302628082133857556572722220141590270334353487092375219736549204613915509978058476782538382701614487714957771008108353110450315528017
|
[
[
8.359768286290048,
0,
0.25641429083777406
],
[
0,
7.659459022788565,
0
],
[
0.6032819887931202,
0,
8.341911788444833
]
] |
[
[
6.56448271982229,
0.2694439286604426,
2.500034088252031
],
[
2.50435034993618,
-0.023267797387000782,
6.367246063139434
],
[
2.2879071011455374,
0.028265502485862046,
2.168706607601934
],
[
6.631802767944774,
-0.05752660443388322,
6.340190983239252
],
[
6.564488417047291,
3.5602831010691163,
2.50003997285735
],
[
2.5043508753087385,
3.8529959836948726,
6.367249175561533
],
[
2.2879029171246255,
3.8014644454975848,
2.1687057301612134
],
[
6.63180036800184,
3.8872576170821342,
6.340189977405544
],
[
1.7153902308992157,
1.9148644876160754,
2.484792567034666
],
[
6.17576950389987,
1.9148647556971412,
6.525747077062779
],
[
7.232993415279274,
5.744594703680589,
6.075124292827401
],
[
2.786958930520093,
5.744594113902243,
1.9454008620427505
],
[
2.261318311783169,
5.74459389943739,
6.863267047474961
],
[
2.7054393895266236,
1.9148642578323047,
5.891932158373713
],
[
6.7046172314781955,
1.9148658280214041,
1.4554721011479417
],
[
8.226649831013454,
4.2836739451740655,
1.9495900539097775
],
[
4.370663274727786,
4.18199578322486,
5.898938376897947
],
[
0.6499846178626956,
3.4830343624028486,
6.744490595086629
],
[
4.688816784282425,
3.513950849613252,
2.7861476360725455
],
[
7.099064388222085,
3.559285617380038,
4.422005544210754
],
[
2.58981699203131,
3.447387776272922,
0.2977618489959515
],
[
1.9734999467930774,
4.197738177440889,
4.077284901520697
],
[
6.313446553998375,
4.213927363220635,
8.191356345418125
],
[
0.6499832989154574,
0.346694528575253,
6.744486659276539
],
[
4.688810696733826,
0.31578416893206795,
2.7861411984735605
],
[
8.226646415574145,
7.205514474116897,
1.949588500877067
],
[
4.370663202333922,
7.307190253974347,
5.898938183239076
],
[
1.9735011992931926,
7.291450555887892,
4.077285381078509
],
[
6.313448965317437,
7.275261883291901,
8.191359007958892
],
[
7.0990589523905685,
0.2704461995114106,
4.422002697343398
],
[
2.5898168418140446,
0.3823416355483929,
0.29776138660100304
],
[
4.652329798441269,
1.9148635914593697,
4.644398235893968
],
[
0.5152294960676163,
1.9148627489188772,
0.2111293905287773
],
[
3.9438371106922907,
5.744591724151028,
4.129210941342556
],
[
8.455111379386006,
5.7445932024266195,
8.276646664950714
],
[
8.53759859384018,
5.7445961436588835,
4.021317451316586
],
[
4.43205790944367,
5.744595431329195,
8.113605779116734
],
[
0.5982380044575505,
1.914865667172765,
4.650123906988454
],
[
4.56973746133475,
1.9148660884430113,
0.3593811482664074
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4338457487679201847718097
|
433845748767920184771809762895191171114825902528339671076083218024781684220747683842534108546076733276871738619798720821932767398276292738027172805519983
| 2025-04-16T20:58:52
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,123.883865
|
[
[
-0.0007705596174373826,
-0.0048102769044497794,
-0.0045940471285856365
],
[
0.002481371660957017,
-0.001124086302114193,
-0.0007245368708503651
],
[
0.00029876218734142096,
0.0011485117821464091,
0.006466324450634025
],
[
-0.0013557426969460521,
0.0004265460144573299,
0.00565796961672574
],
[
-0.0014495879623329874,
0.001155453760681881,
0.0036928754705549305
],
[
-0.0013585709104234668,
0.0008068121720115137,
0.0008554060217598171
],
[
-0.003291783377394331,
-0.002941599126827192,
-0.0027865616062016526
],
[
-0.0008554060217598171,
-0.00041009095422510025,
-0.003000477389220639
],
[
0.002263342112879973,
0.0009497655077790095,
-0.0003154743578897792
],
[
0.0003980067693670565,
0.0013701408746492531,
-0.005247364441868382
],
[
0.0027281975644404626,
-0.005464108438364783,
-0.000895515231075877
],
[
-0.003599544425800252,
-0.0006466324450634025,
0.0020432556822739005
],
[
0.0016663319588293883,
0.0039448435803609485,
0.0032894693845491735
],
[
0.0005466165320893812,
-0.005280017452016713,
0.0024602886150344727
],
[
-0.0015915128568359687,
0.0018118563977581696,
0.0017722614090743673
],
[
0.002474429682421545,
0.0010767780039465326,
-0.0026636628750921864
],
[
0.0010567233992885027,
-0.0028837493056982594,
0.002012916664970727
],
[
-0.0013842819420363255,
-0.004477576155379386,
-0.0012225595531914428
],
[
0.0008029555172695849,
-0.0002609669708705183,
0.0014542159480233018
],
[
-0.0029619108418013507,
-0.0011145732204174354,
-0.0005612718201087108
],
[
-0.00008201819084502003,
0.0043179106490635315,
0.0001943753989932136
],
[
0.0024870280879118463,
-0.0040260904402575825,
0.000303133062715607
],
[
0.0024651737110409156,
0.0025844728977245813,
0.003187139478729995
],
[
-0.003868738926786885,
-0.0002475972344318316,
0.0025374217098730494
],
[
0.0017133831466809202,
-0.00268860257575666,
-0.0035069847119939606
],
[
0.00475011309047569,
-0.00036406820763808267,
-0.0032228778126718693
],
[
-0.0015305777119134932,
0.0019129007519967055,
-0.0003339863006510377
],
[
0.0002077451354319003,
0.0010986323808174628,
-0.004489403229921301
],
[
0.00783260867054135,
-0.001646534464487487,
0.0005633287026377394
],
[
-0.0035548072307938776,
0.006021523603731565,
-0.004019405572038238
],
[
-0.001164195511430253,
-0.0015699155902811671,
0.00022908529167057318
],
[
-0.0001046438986643359,
0.0034275376243102264,
-0.006952520058433187
],
[
0.001521835961165121,
-0.004658067597301655,
0.007631034182696536
],
[
-0.0024255787223571128,
0.0022530577002348295,
-0.003932759395502905
],
[
-0.0013210328042686924,
0.0035098129254713746,
-0.0005754128874957832
],
[
-0.0024996264934021464,
0.002627153210201927,
-0.00034504204424456704
],
[
0.006521088947969415,
0.006395619113698662,
0.008439131906288692
],
[
-0.011043916518987432,
0.00048002496021207653,
-0.0025052829203569757
],
[
0.003998322526115695,
-0.00270505763598889,
-0.0008942296794952342
]
] |
[
[
0.000038080429297201474,
0.0000018578894173292274,
9.868246689207063e-7
],
[
0.0000018578894173292274,
0.00003818759318401226,
-6.424102519512843e-7
],
[
9.868246689207063e-7,
-6.424102519512843e-7,
0.0000408282947370823
]
] | false
| null | null | null | null | null | 0.012436
| 0.005081
| null |
CO_8420496574799694027917448
|
8420496574799694027917448079743947208198410395111361306309094434593039098325057630462618124574688633556324707354449776893747500767127523378811535094720401
|
12774209393366921745983302281473248214147629087652900085355220118502864611822730017860581894059288750003620296817194767162012164868702475354388164793491672
|
[
[
8.227688574867878,
0,
0.1833583743248889
],
[
0,
7.670486506104821,
0
],
[
0.524801623533386,
0,
8.212982048165967
]
] |
[
[
6.260156218686832,
-0.04560300592333873,
2.090361084660401
],
[
2.434639887895228,
-0.002418657805104972,
6.222621335207936
],
[
2.176704357229256,
0.007561159061933308,
2.1110373417021493
],
[
6.55158943983159,
-0.014675519955372519,
6.369672074518994
],
[
6.3060290299663615,
3.812445623686427,
2.199586287833615
],
[
2.455616873779377,
3.87938451737374,
6.261802835806772
],
[
2.244510874881294,
3.8093534818251125,
2.0928541959561673
],
[
6.559820664350635,
3.8468399547815304,
6.216720818262611
],
[
1.7133969942527172,
1.9205910099214756,
2.3814635161721878
],
[
6.033299890677142,
1.9542722849204848,
6.424026281779078
],
[
7.110799359537166,
5.731328040409154,
5.891565794790601
],
[
2.6707980528032436,
5.7523883506044236,
1.884768127116004
],
[
6.094644864361644,
5.776113372470942,
2.7970926560790694
],
[
2.1929266322015466,
5.77404838545766,
6.748156477729793
],
[
2.6682231733015995,
1.9474794401394355,
5.75043201280272
],
[
6.534869848363231,
1.8859883560833528,
1.6370918707232986
],
[
8.16920562563526,
4.176675622575185,
1.765586041817253
],
[
4.300345212145866,
4.229386653570108,
5.779629160601118
],
[
0.5957493434698067,
3.4929111738149023,
6.630123691739654
],
[
4.428905507279624,
3.4913965979018395,
2.567732882275897
],
[
6.929408745389879,
3.3858511791480006,
4.346357115684105
],
[
2.54504070809861,
3.4791272942224594,
0.21406322515498805
],
[
1.8631239929421137,
4.099971739336409,
3.994374142290038
],
[
6.243494121725865,
4.201824240714316,
8.120014537339133
],
[
0.5260882339609223,
0.38502306933415537,
6.569481036704812
],
[
4.476337047690784,
0.36164485317403805,
2.7198631289795894
],
[
8.15460001786872,
7.293091536168338,
1.8302696043756372
],
[
4.3409771826349735,
7.345735649838982,
5.802125889167516
],
[
1.8100229276538018,
7.345741103554888,
4.004032415048661
],
[
6.17560332734719,
7.231031033546474,
8.327321590226605
],
[
2.517522193259512,
0.3801917443739067,
0.2343762157372637
],
[
4.585026983418556,
2.0113144024276752,
4.466017762699176
],
[
0.3812317637350542,
1.9211969476735118,
0.2651362524476089
],
[
4.036512413520134,
5.800570818411981,
3.9566006125249853
],
[
8.342283191864452,
5.713651787780161,
8.112834854325339
],
[
8.316142117615804,
5.640598580548128,
3.8465369268626586
],
[
4.360021740559207,
5.751147472990872,
7.984152887400425
],
[
0.6433724167330761,
1.9952908328212873,
4.504228770173591
],
[
4.4057002680982675,
1.9290041912835338,
0.3902710571714413
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4342017213489447864321242
|
4342017213489447864321242413966443636536103429675206883283467846262188219558213264189847908045151498723847455438081807901453152961809678325186365721568619
| 2025-04-16T20:21:55
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,131.496741
|
[
[
-0.0225989683464385,
0.0005736131152828831,
0.024774378731202494
],
[
-0.03046345869617979,
0.005524529362655002,
-0.10119244978062572
],
[
-0.03106072596054651,
-0.014849406308006683,
-0.09394065331421886
],
[
0.0981948006048825,
-0.01169877649416695,
0.10246823116925578
],
[
-0.013356623812564092,
-0.0433948220458672,
0.023986335612268365
],
[
0.037068108496891,
-0.058769504729724587,
0.01793807253565943
],
[
0.012424856026914085,
0.0753304944121993,
0.020992285980950945
],
[
0.008630421981488362,
0.016573845198281135,
0.05956166161371678
],
[
0.01100612130251653,
-0.05545895229925288,
-0.002884006416014388
],
[
0.02745835332126884,
-0.03537272307233908,
-0.02338032659715328
],
[
0.09563321052529336,
0.07553746821668281,
-0.07873514921837407
],
[
0.08078688954108022,
0.12220324770433792,
-0.019428026817624604
],
[
-0.010042728947982705,
-0.11391375400203607,
-0.005910709057480143
],
[
-0.08508243159264056,
0.1369770635794028,
0.028211943657841736
],
[
0.005529414458661445,
-0.07205156655061139,
-0.002190837003731711
],
[
-0.006530087809033915,
0.018033717573259264,
0.0323187667373637
],
[
-0.08606433588993564,
0.014822152614497054,
0.0187346002950258
],
[
0.057051493597353356,
0.010752867641129869,
0.017559606150318145
],
[
-0.07085034715365862,
-0.026897081501160127,
0.026380032655425538
],
[
0.02988418915394208,
-0.005409343941029393,
0.06583978131294467
],
[
-0.02278280222247044,
-0.0000879317281159776,
0.0498716880194625
],
[
0.03713392873781992,
-0.1054234571428378,
-0.017498928115711798
],
[
0.022802085496180083,
0.03348424780037459,
-0.04354240336732501
],
[
0.052607598893386814,
0.009915459341499053,
-0.06387545849772225
],
[
0.06083847144361135,
-0.010818944992374915,
-0.010174369429840542
],
[
-0.023319905672863066,
-0.006370165192401933,
-0.0022641134438283585
],
[
0.005069186992791269,
-0.021750247192898024,
-0.010851598002523246
],
[
-0.05576465646512977,
-0.04107697254596797,
-0.04583402761497912
],
[
-0.009807730119041175,
-0.012984585185126025,
-0.009548048699751297
],
[
-0.046748311899132394,
0.034306486591353824,
-0.008610881597462589
],
[
-0.02217370788356181,
0.007853691716463895,
0.08575297529710393
],
[
-0.017284755222376682,
-0.04215889275623707,
-0.05807042178017096
],
[
0.0401086950954277,
0.05281585824945097,
0.06432540155094728
],
[
-0.002696315885240518,
0.015400393715470253,
-0.01390581144781476
],
[
0.020006010808281675,
-0.03979270651690566,
0.02328776688334699
],
[
-0.035088359062700865,
0.074056255685466,
0.02202458390020723
],
[
-0.03241338333369902,
-0.006033093567957352,
-0.027340082575849686
],
[
-0.06662499621840139,
0.00945111811057082,
0.007515077430122541
],
[
-0.01147997561514152,
0.010700160026323508,
-0.052364629644645305
]
] |
[
[
0.00006522498451948201,
8.361075446894951e-7,
0.0000010263664239471458
],
[
8.361075446894951e-7,
0.00006730465160630735,
-7.633277926843094e-7
],
[
0.0000010263664239471458,
-7.633277926843094e-7,
0.00007022271851347591
]
] | false
| null | null | null | null | null | 0.1637
| 0.074276
| null |
CO_1310768013244743194696788
|
13107680132447431946967882336464858938338901608273873401356982712924163635444174198322499472504684435469235589343057827215110156415468768034822105125868156
|
2528539569598817871148999813433581050249858892600265302044383025449096604461553290995588637014213093911546578820973142591868968639328368980332733778385046
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.486502949826458,
-0.06375125893574156,
2.1978054399351343
],
[
2.6060049616952434,
-0.00490029451041404,
6.466916210819579
],
[
2.2720393394679466,
0.01153118475169947,
2.2063353449841747
],
[
7.062988673621737,
0.006027851120107437,
6.859978386919707
],
[
6.529011922742946,
3.787248140074195,
2.373242555126185
],
[
2.6677014676718684,
3.845439298524811,
6.514538937467845
],
[
2.377733912649637,
3.786106700681186,
2.1939621828007065
],
[
6.8884823926821435,
3.827382023290049,
6.5609907196468855
],
[
1.7712277858715177,
1.9205425275364283,
2.4264121561832037
],
[
6.412830649012894,
1.8495358438077936,
6.734288656726757
],
[
7.429667212845777,
5.786416154171473,
6.323118895684712
],
[
2.797504002628664,
5.717001535828772,
2.009339060140378
],
[
6.328398552526732,
5.745173257777925,
2.9776887568035812
],
[
2.4445071212394383,
5.729437443262151,
7.048354246899256
],
[
2.821228585592374,
1.9359207764749047,
5.924048684225367
],
[
6.765558887564167,
1.882432777011628,
1.7447833917691502
],
[
8.397871196779013,
4.14265115349757,
1.9237956078824547
],
[
4.493295224894474,
4.146364081011492,
5.9425342435460555
],
[
0.8257116418987145,
3.5060024012621813,
6.965996579390451
],
[
4.65842303624631,
3.448536114798188,
2.7679942121765118
],
[
7.355659348410948,
3.444446063763882,
4.704159475729114
],
[
2.71639977744049,
3.5243987215259485,
0.31653174647127696
],
[
1.9093889408831584,
4.078207746278735,
4.075676102862346
],
[
6.486675789206019,
4.149141118232402,
8.42907600163639
],
[
0.6744742880612583,
0.3405465054167513,
6.881703319011935
],
[
4.7352738106858645,
0.3538936192492927,
2.890507260466701
],
[
8.378512513090977,
7.244746850106279,
1.948232720387999
],
[
4.441689566674935,
7.333409116073984,
5.941973044151826
],
[
1.7891831024858889,
7.3366804795436495,
4.073835619847647
],
[
6.527437709879061,
7.254685938960432,
8.683554983975329
],
[
2.6855380768470174,
0.35198326435819915,
0.32982893905605937
],
[
4.852538818823176,
1.9559872413388995,
4.789292400683462
],
[
0.40568619517397697,
1.9049783103247524,
0.34128450181003134
],
[
4.2037345554320735,
5.759836276399071,
4.0915275152073765
],
[
8.823095215657968,
5.619645382763348,
8.490568009240306
],
[
8.611431825375886,
5.578811395361654,
4.012142016581881
],
[
4.568773133718645,
5.722474846034469,
8.299063822377326
],
[
0.8367281373209388,
2.0237989245340047,
4.632542371530492
],
[
4.577453922305023,
1.9572632140557151,
0.5812137217543654
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4344980602213201155709057
|
4344980602213201155709057403420620482963429135026656878800474062139121814636175242369154317790810709579745864315429012949860746900111367364729932208998123
| 2025-04-16T16:08:23
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.595015
|
[
[
0.0005443025392442238,
-0.00022291464408348707,
0.0012739816164171606
],
[
0.003230591122155726,
0.002326077030015349,
0.0021885230108865533
],
[
0.003675134858742058,
0.0017169826911067202,
-0.00209802017960929
],
[
0.002068452493254502,
-0.0012138178024430706,
-0.005861086766467325
],
[
-0.0013750259706556964,
-0.003445278236123099,
0.001103517476823906
],
[
-0.0006510033204375886,
0.0006610306227666035,
-0.0057250754092353015
],
[
-0.0009114560706758497,
0.0029431417887239636,
-0.0006659157187730466
],
[
-0.0007556472191019245,
0.0020360565934223,
0.0015935697393649976
],
[
0.005405487286287465,
0.0014048507673266126,
-0.0033799722158264368
],
[
-0.0001241842826901087,
-0.0009304822340693653,
0.0025078540235182615
],
[
0.0004635698999798467,
-0.0007001113908181491,
-0.00015837995473521113
],
[
-0.0038075466715482816,
0.002552076997892379,
-0.00014552443892878162
],
[
-0.0026556924552922005,
-0.0006790283448956047,
0.0011631670701657388
],
[
-0.0015961408425262833,
-0.0014953535986038764,
0.00007867575673534838
],
[
-0.0010297268160950007,
-0.002534079275763378,
0.000403920306638014
],
[
0.0006497177688569456,
0.0008047552894824851,
-0.001727781324384121
],
[
0.00009307393443854937,
-0.00027227982478017623,
-0.0015308348222296216
],
[
0.0031249187822268766,
0.0030069051471238533,
-0.0009266255793274364
],
[
0.0014143638490233706,
-0.0018846186172225606,
0.0029583112973755503
],
[
-0.002275169187421888,
0.0016701886135713172,
0.0033462907644135915
],
[
0.002408609441492626,
-0.001917014517054763,
0.00007610465357406248
],
[
0.00023705571147055948,
-0.0010150715280756713,
-0.0027359108739243207
],
[
-0.0016794445849519465,
-0.002646950704543828,
0.007271851071064895
],
[
-0.001667103289777774,
-0.0002807644652124197,
-0.003578975600509965
],
[
-0.001989519626203025,
0.000593153499308656,
-0.001205590272326956
],
[
-0.0008667188756694751,
0.0009168553873145501,
-0.002847753861440257
],
[
-0.0008281523282501865,
-0.0032555308228201995,
0.00023114217419960192
],
[
0.002539992813034335,
-0.0017789462772937106,
-0.0012063616032753418
],
[
-0.0018056857501710837,
0.0006198929721860292,
-0.0019404115558224644
],
[
-0.00015709440315456814,
-0.004986654581313993,
0.00700857010734922
],
[
0.00018100566255452698,
-0.0006612877330827321,
0.00013472580565138085
],
[
0.001404079436378227,
0.005146320087629846,
0.00363451142879374
],
[
-0.0007232513192697222,
0.0006409760181085736,
-0.002540249923350464
],
[
-0.002742595742143664,
0.0010541522961272168,
0.005876256275118913
],
[
0.0006420044593730879,
-0.00567982399359667,
-0.0021183318945834488
],
[
0.0005167917354184648,
-0.00038360859166385546,
0.003470732157419829
],
[
-0.0000195403840257728,
-0.00004113765058057431,
-0.002332761898234692
],
[
0.001725981552171221,
0.004067485201154285,
0.0011330851631786937
],
[
-0.0026644342060405724,
0.0038638538307804427,
-0.002728968895388848
]
] |
[
[
0.000018558263692408916,
0.0000010469969048305055,
-0.0000033346880072297266
],
[
0.0000010469969048305055,
0.000014741624728987368,
1.5874008901918446e-7
],
[
-0.0000033346880072297266,
1.5874008901918446e-7,
0.000022290088456643315
]
] | false
| null | null | null | null | null | 0.008603
| 0.00387
| null |
CO_5376321113100805813418500
|
5376321113100805813418500551044265270490924090462778749417378478107456667777385999434864603021589362658889217010265733631398203165555450305378355164768648
|
4375668309997884686441920412172277454558636420906201026134469356155767500413889549291669382304816601658908319366812816867200453266985104512206564325820840
|
[
[
7.911497191653746,
0,
0
],
[
0,
7.707902722923728,
0
],
[
0,
0,
7.911497191653746
]
] |
[
[
5.957955795139853,
-0.018234724213869676,
1.9508590033910627
],
[
1.9583026225502993,
-0.006202372039374096,
5.926351792688834
],
[
2.0017403339522035,
-0.011873476883570676,
1.9820875578313544
],
[
5.886525023100653,
0.0016077220578501542,
5.946206565155981
],
[
5.951337376783695,
3.852917215277237,
1.9907622929800814
],
[
1.9513627284172552,
3.883651274952071,
5.969655538708792
],
[
2.002366916618285,
3.8517243633755456,
1.9536942466396356
],
[
5.916578150580186,
3.8459893291861653,
5.906032069443232
],
[
1.5967373906352056,
1.9843548887204343,
2.2796281759272827
],
[
5.389675847471337,
1.8717858562624596,
6.105943886548981
],
[
6.389365298650807,
5.850373072097772,
5.573821427274631
],
[
2.4545691717919307,
5.71782416917043,
1.7152023694961607
],
[
5.768695100119272,
5.89260348409965,
2.6048376335940953
],
[
1.6492237424546112,
5.732967107151982,
6.38648217502123
],
[
2.165325253774421,
2.012005748766585,
5.513500177379381
],
[
6.264782580533468,
1.8323689289571823,
1.5409780603391097
],
[
7.991817393140963,
4.194474263611109,
1.6442726246626107
],
[
3.847335506430796,
4.237761768224022,
5.640454540832858
],
[
0.05333399754001677,
3.5137596139373026,
6.230101187639331
],
[
3.9202340431634832,
3.5140513503474624,
2.2629217283870746
],
[
6.207193162706998,
3.4460910341081368,
4.01387848758399
],
[
2.3041915313285215,
3.446702787223547,
0.08571418906901161
],
[
1.6667614193587574,
4.140699332598069,
3.8645664704118166
],
[
5.658521251642712,
4.184546307622222,
7.837815305938125
],
[
-0.13635634715855133,
0.4451642024986395,
6.068533493902058
],
[
4.107441087566048,
0.3824734787427703,
2.3928466849830783
],
[
7.847502435824981,
7.334110022969763,
1.7422716758098615
],
[
4.025366907151443,
7.3570556862935375,
5.5473121679356305
],
[
1.7216818224041475,
7.382779724817012,
3.89414043015244
],
[
5.564151528628658,
7.222207485152337,
7.907080250240629
],
[
2.2575251379227037,
0.3582941887119002,
0.06121021736569293
],
[
3.9543675332311095,
2.0106534897286803,
4.103007911760694
],
[
0.2367022173637512,
1.9361089057016707,
0.11932463423430298
],
[
3.802255763786764,
5.787353059029676,
3.8169809509082606
],
[
7.664078669379465,
5.769258765095515,
7.7777809823115245
],
[
7.881900573385165,
5.743450286497711,
3.7625216378306976
],
[
3.8108199515852323,
5.740829067726629,
7.681140952328861
],
[
0.19144439482943246,
2.0260241885277934,
4.152463930722279
],
[
4.113194810925148,
1.896218790248233,
0.22416705924885957
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__epitaxial__AFM__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4345463208970402822100532
|
4345463208970402822100532164085849400109867834607219552459961527609901932212212253635101756757915489261452206584471187751162866885303420827816536492552067
| 2025-04-16T21:37:17
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,124.743244
|
[
[
0.01104983005625839,
-0.015331745261063918,
-0.026476449023973756
],
[
-0.00971697017744778,
-0.005730474725874002,
0.03322508060171697
],
[
-0.004121735477857417,
0.008986776879642588,
0.032880552778104664
],
[
-0.026503445607167258,
0.007543359564896685,
-0.02076680023370617
],
[
-0.0026551782346599436,
-0.0037173009505871465,
-0.006801596302865706
],
[
-0.018429410349781166,
0.023318105900650164,
-0.004347992556050576
],
[
0.003967212177864136,
-0.016201549460526935,
0.009849639100570134
],
[
-0.0027343682120275488,
-0.0004013492034767282,
-0.026450737992360897
],
[
-0.007858319702154207,
0.02556036496760759,
0.022659389270728716
],
[
-0.0024669734832538158,
0.007397320905335647,
-0.022141569094045736
],
[
0.0003329578593865233,
-0.005824834211893194,
-0.0021265594246995634
],
[
0.0028377265591112417,
-0.02697935680232128,
0.014744248188710092
],
[
0.012570123355526739,
-0.012386546589810926,
-0.013392362146505968
],
[
-0.018501144127981043,
-0.022174736324826326,
-0.013423215384441398
],
[
-0.021185375828363513,
0.027536771967688063,
0.010447163475252976
],
[
0.012159518180669382,
0.034051176047438125,
-0.05682986450485051
],
[
0.027411559243733435,
-0.018833330656419175,
0.0005080499846700928
],
[
-0.02109153056297658,
-0.009690744925202666,
0.014387121959607481
],
[
0.0004957086894959205,
-0.0013153763773138638,
-0.03356549466027122
],
[
-0.0010297268160950007,
-0.026999411406979305,
0.014345984309026906
],
[
-0.003684390830122687,
-0.020764486240861014,
0.027510546715442945
],
[
0.01995433163473983,
0.028467511312073552,
0.00703788068338788
],
[
0.019499503485508354,
0.0050506750500300115,
0.018591389848942177
],
[
-0.0258365014471297,
0.02294478172163145,
0.015302948905657515
],
[
0.013142193808912852,
0.00922486103237766,
0.008294635908624424
],
[
0.00938915452438383,
-0.013392362146505968,
0.01903130559983819
],
[
0.03338757432151024,
0.006211271017034464,
0.002386755064621696
],
[
-0.03342434109671663,
-0.008803714334559032,
0.035141838008455606
],
[
0.00293285737607882,
0.022848879573715487,
0.015930555187327403
],
[
-0.00209802017960929,
0.0008158110330760144,
-0.03495337614673335
],
[
0.013859788701227742,
-0.02736527938683029,
-0.016185608620926963
],
[
-0.010823572978065231,
-0.01395749062135661,
-0.026042703920664826
],
[
-0.01600923094406275,
0.00795242207785727,
0.011726287297992707
],
[
0.03617722125150544,
0.01552869176321842,
-0.016351187664513774
],
[
-0.0146876839191618,
0.022244670330813305,
0.014729592900690761
],
[
-0.026527871087199475,
-0.008176108052889144,
-0.01993761946419147
],
[
-0.004276772998482957,
-0.012909251862500347,
0.016785446988454963
],
[
0.023221689532101943,
0.0013511147112557375,
0.002891462615182117
],
[
0.03127309908166872,
-0.006079630535176626,
-0.008614995362520647
]
] |
[
[
0.000029354882021367165,
0.000001855024072762094,
0.0000011598914807755573
],
[
0.000001855024072762094,
0.000028683818323744548,
-6.578831126138041e-7
],
[
0.0000011598914807755573,
-6.578831126138041e-7,
0.00003254859507589393
]
] | false
| null | null | null | null | null | 0.067357
| 0.030676
| null |
CO_1017510279251439281545609
|
10175102792514392815456090760046182983575995814883686289616983779444611738720987323618291317718053886468560791914306758517298731149079708275085942582133114
|
3597543805355943758183493447375253189197041374797414827683441228674779114727177190312564692728940748903612535898297402108581875615922019185767222814880151
|
[
[
8.104942975788315,
0,
0.11382087753289528
],
[
0,
7.666786905781147,
0
],
[
0.4502336307196032,
0,
8.093230173620887
]
] |
[
[
6.156504392885746,
-0.036886514162176406,
2.042860930861299
],
[
2.356249263638107,
0.0020532192008765318,
6.091495737790378
],
[
2.130746693108332,
-0.00006357299702273727,
2.0503763119714025
],
[
6.404158815645909,
-0.011074397681072257,
6.218508688929601
],
[
6.195640533601318,
3.82799282252519,
2.116493776824491
],
[
2.3680786942698826,
3.86572410160258,
6.144928243593085
],
[
2.1671491996969077,
3.8159166748002216,
2.0292203080183375
],
[
6.421529956829317,
3.8371776332383156,
6.103737383047687
],
[
1.6929075813443262,
1.9163479796425165,
2.3256827215799563
],
[
5.911423014131748,
1.951934835421999,
6.3077764873599875
],
[
6.93407577278537,
5.723078571042986,
5.786169908183525
],
[
2.595898142337769,
5.747829872553872,
1.8046301323981622
],
[
5.9821725198332905,
5.795476990475854,
2.7256420979001246
],
[
2.1111064157604944,
5.768278810923627,
6.59528184365879
],
[
2.5803289234126012,
1.9435631564613132,
5.639605188898006
],
[
6.443782698216536,
1.872901333263687,
1.633416449391582
],
[
8.065345203657941,
4.179567358643036,
1.7132906043307448
],
[
4.220779814598588,
4.220806384399493,
5.695071284695309
],
[
0.5037172956342856,
3.4875593774677105,
6.501208162359493
],
[
4.317679821562011,
3.507784138988341,
2.460382782410409
],
[
6.752518532957607,
3.401535751349135,
4.222447832291243
],
[
2.4591955183516565,
3.4633751575170977,
0.15614938805301568
],
[
1.8258714959597842,
4.09686816632861,
3.9366201400857754
],
[
6.128295779132328,
4.183407659870928,
8.015879518378302
],
[
0.4326136000205203,
0.38128813478635015,
6.409105802211158
],
[
4.350632794370832,
0.3762521751401402,
2.594109037243691
],
[
8.042365703523352,
7.29072531162991,
1.7820476398318048
],
[
4.278104834822084,
7.352586430138391,
5.688597272746235
],
[
1.804954660509988,
7.325187035763822,
3.94428665511255
],
[
6.050383477887756,
7.227032735731805,
8.174193779980857
],
[
2.4330525231595512,
0.3795429134158395,
0.16964765879416085
],
[
4.469269786827594,
2.0167808334093587,
4.336705775353153
],
[
0.340880948778192,
1.9125556571670803,
0.2255475002713893
],
[
3.9495230727658797,
5.7884871731870655,
3.8892464291709175
],
[
8.198303386550247,
5.720099065981726,
7.964533123049859
],
[
8.181060710484434,
5.653498117471273,
3.79021002912011
],
[
4.265016148817854,
5.742944281599245,
7.843244282189157
],
[
0.5535562051645065,
1.9882343113775862,
4.387161689090368
],
[
4.306193005025955,
1.917239849296479,
0.35421048450375314
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4354781631305115452461129
|
4354781631305115452461129397873972005835657470120040839841067921156113741190941718820001083297847866548543721830523459970733634719703946139831668228435953
| 2025-04-16T20:28:34
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.614636
|
[
[
-0.0022232329035639133,
-0.013938207347646964,
0.005466165320893812
],
[
-0.0000851035146385631,
-0.007455170726464581,
0.0013068917368816203
],
[
-0.0027626503468016934,
0.0029140883230014325,
0.004264431703308784
],
[
0.0016701886135713172,
0.006532401801879073,
-0.0035082702635746035
],
[
-0.002215776704396184,
0.013889356387582529,
0.005442254061493853
],
[
-0.00012546983427075164,
0.007564699721135359,
0.0011521113265722093
],
[
-0.002776791414188766,
-0.002900975696878875,
0.004211209867870167
],
[
0.0016825299087454893,
-0.006450383611034052,
-0.0035632918712261213
],
[
-0.011552737834605909,
0.0001462957698771674,
0.009010431028726418
],
[
0.005735874042512702,
0.0005543298415732388,
0.006285575898395626
],
[
-0.010072553744653621,
-0.00050856420530235,
0.0019491533065708366
],
[
0.004775309901456292,
-0.00013524002628363804,
-0.005183086862836235
],
[
0.0014832694137458327,
-0.0010994037117658484,
-0.017480930393582797
],
[
0.011953315707134253,
0.0010955470570239198,
0.005752843323377189
],
[
0.029283836565781825,
0.00001439817770320101,
-0.005890911563138242
],
[
0.0073767520800453595,
-0.0017776607257130677,
-0.0032431895276460276
],
[
-0.005343523700100475,
-0.005754900205906218,
-0.001573258024390839
],
[
0.004197583021115352,
-0.0018517084967581015,
-0.008516779221759526
],
[
-0.0026338380784212707,
-0.0026294672030470843,
-0.006596936491227349
],
[
-0.0045002018631987014,
-0.003587974461574466,
-0.002333533229183078
],
[
-0.005248135772816767,
-0.006194044625853849,
-0.0025047686997247184
],
[
-0.00004833673943217482,
-0.006037721553647667,
0.00587857026796407
],
[
-0.0024008961320087685,
-0.010257930282582333,
0.005382347357835892
],
[
0.003998065415799566,
0.0015082091144103056,
-0.008502123933740197
],
[
-0.0025474490122020643,
0.0026482362561244715,
-0.0064704382156920825
],
[
0.007309389177219669,
0.0017223820077454206,
-0.0033352350208200625
],
[
-0.005115981070326673,
0.006018181169621893,
-0.001498696032713548
],
[
-0.00009050283127726349,
0.006113311986589471,
0.00540445884502295
],
[
-0.0025065684719376186,
0.010137345544318025,
0.005653084520719296
],
[
-0.004364190505966678,
0.003529096199181019,
-0.002531251062285963
],
[
-0.00517125978829432,
0.0061511072030603735,
-0.0018846186172225606
],
[
0.009039484494448947,
0.00005013651164507494,
-0.006149307430847474
],
[
0.0029675672687561796,
-0.0000635062480837616,
-0.004069284973367186
],
[
0.007954478960386301,
0.00010644367087723603,
-0.002940827795878806
],
[
-0.024280212703603348,
-0.000042166091845088666,
0.020274433978319923
],
[
-0.01356488316862825,
0.00006582024092891891,
0.006676897799543339
],
[
0.017288097656486354,
0.000018769053077387032,
0.00904642647298442
],
[
-0.004362390733753777,
-0.000038566547419288417,
0.007250768025142351
],
[
-0.0027235695787501484,
-0.000056307159232161095,
-0.012630801390133086
]
] |
[
[
-0.000026970342272598834,
2.8653445671332938e-9,
0.000002295140998273768
],
[
2.8653445671332938e-9,
-0.000024176058250730452,
1.1461378268533175e-9
],
[
0.000002295140998273768,
1.1461378268533175e-9,
-0.000029537117935836846
]
] | false
| null | null | null | null | null | 0.031632
| 0.010814
| null |
CO_1306251442181901374570693
|
1306251442181901374570693899958866865833077673867106833676058061509643524665063064874001024052956141420076788036605883545664074636137063798680660308341994
|
3375208081290186572470257445185224637984944845837268851966201088518069213027511140981455546587928435884077918192768103252515766474449397988481578768293340
|
[
[
7.692103412665439,
0,
-0.14312095971184532
],
[
0,
7.5207398553563145,
0
],
[
0.1763719830884295,
0,
7.691411003571526
]
] |
[
[
5.8281457730599575,
-0.03748256271993135,
1.81442060854773
],
[
2.0479335241635805,
0.01942838743426081,
5.72836305417418
],
[
1.965823833581575,
-0.008297331452820408,
1.8835264612960618
],
[
5.8896359532438955,
-0.008050658706304576,
5.675361640504433
],
[
5.828147890283359,
3.7978334629262545,
1.814406557118948
],
[
2.0479252123745626,
3.740959695309907,
5.728328790465059
],
[
1.9658243289999047,
3.768676622452098,
1.883518534239495
],
[
5.889642949411883,
3.7684581900837384,
5.6753321550798566
],
[
1.574637602403389,
1.8802277718903353,
2.177867985362184
],
[
5.500834595669979,
1.880401613792092,
5.921318238975479
],
[
6.267142470407084,
5.640351071946416,
5.376627065238765
],
[
2.4045769269985824,
5.640515197052279,
1.615861532662315
],
[
1.7780642597428513,
5.640344919981215,
6.042551694712967
],
[
2.278494810128681,
1.8803945518173677,
5.3017884033082865
],
[
6.110914604430346,
1.8801835800229454,
1.3848043771733753
],
[
7.660783007177902,
4.215697945367677,
1.5923697196258344
],
[
3.967185770474639,
4.084128159424972,
5.468055560225294
],
[
0.12172740493763974,
3.4304163962266148,
5.980044942921094
],
[
3.976120297033735,
3.488954744236628,
2.12035466511293
],
[
6.0996328282763015,
3.5267158601193223,
3.677724978161107
],
[
2.1432254486947384,
3.420912279335864,
0.0019546437852653586
],
[
1.8382764010768486,
4.109936774036264,
3.7685238840705
],
[
5.691685869446879,
4.182817368489678,
7.662177773323175
],
[
0.12165915406454447,
0.32984645867822165,
5.980051968441855
],
[
3.9761464220273766,
0.2714211774711941,
2.1203905364482063
],
[
7.660756951407052,
7.065400759616987,
1.5923502905607112
],
[
3.9672568641991783,
7.197087808935518,
5.468081899859862
],
[
1.8382757979315039,
7.171208326392569,
3.768449256774347
],
[
5.691648616387698,
7.098228834210056,
7.662296249121671
],
[
6.099689125838902,
0.2336382364014398,
3.677644690731742
],
[
2.14322257392769,
0.33943677076845463,
0.002053450958886288
],
[
4.0764657436840075,
1.8802019231074525,
3.8558259863979862
],
[
0.15395909608299987,
1.8801779469887936,
0.08018344363641804
],
[
3.7703829397574697,
5.640576378271003,
3.6954349525902495
],
[
7.716703828040385,
5.640543219328981,
7.438772142232435
],
[
7.765455149042826,
5.640561547372007,
3.616260187096413
],
[
3.880073630894852,
5.640552597691579,
7.429642552938413
],
[
0.13670172269345726,
1.88017450248994,
3.958509027003586
],
[
3.9710128074039894,
1.8801834070459285,
0.11464345389899075
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4361545721078712660155112
|
4361545721078712660155112758716053727060358355236343745455032406073275810395781871219818361041030240456591813001960925839284000421138104120636833272381733
| 2025-04-16T20:29:44
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.890643
|
[
[
0.000975733649707997,
-0.007694026210148039,
0.031778835073493654
],
[
-0.00010695789150949321,
0.010288012189569378,
0.01252255794704295
],
[
0.009667347886434963,
-0.02313812867936015,
-0.0010402683390562729
],
[
0.01687337871657094,
-0.024096635937887533,
0.00498896857415915
],
[
0.000975733649707997,
0.007680656473709352,
0.03175903757915175
],
[
-0.00010824344309013617,
-0.01028004176976939,
0.012562152935726753
],
[
0.009672232982441405,
0.023127072935766622,
-0.0010832057618497472
],
[
0.016852809891280653,
0.02408943684903593,
0.005028049342210695
],
[
-0.016049340153378812,
-0.000026739472877373302,
-0.009759393379608999
],
[
-0.004252347518450741,
-0.00011672808352237962,
0.011796478414295812
],
[
-0.0010299839264111294,
0.0001174994144707654,
-0.022027412113684645
],
[
0.005758499750332018,
0.00001979749434190139,
0.027997513654190495
],
[
0.019717533033585397,
0.000038566547419288417,
-0.011546824297334954
],
[
-0.03833951901014687,
-0.000024682590348344586,
-0.000037538106154774063
],
[
0.03478908265472718,
0.0000017997722129001264,
-0.03840765324392095
],
[
0.03335466420104578,
-0.02220096157707144,
-0.023316306128437263
],
[
-0.01235492202092711,
0.008265582442901894,
0.0023512738409959505
],
[
-0.0016876721150680613,
0.03386322840634813,
-0.016112332180830316
],
[
-0.02734548189248839,
-0.008738665424578497,
-0.006784627022001217
],
[
-0.0013624275651653956,
0.0037031598832000735,
-0.0008777746192630044
],
[
-0.0258868950690909,
-0.010127832462621267,
-0.021987817125000843
],
[
0.027783340760855375,
0.022080119728491002,
0.013346853620551208
],
[
-0.0015992261663198264,
-0.024369429983299967,
0.008891646062675009
],
[
-0.0017133831466809202,
-0.03386271418571587,
-0.016119788379998043
],
[
-0.027343939230591616,
0.008733008997623668,
-0.00679902519970442
],
[
0.03335723530420707,
0.022208417776239175,
-0.02330627882610825
],
[
-0.012343352056701323,
-0.008274838414282523,
0.002362843805221737
],
[
0.02779542494571342,
-0.02206803554363296,
0.013348910503080236
],
[
-0.0015958837322101547,
0.024388456146693483,
0.008868763244539566
],
[
-0.001369626654016996,
-0.003702645662567817,
-0.0008587484558694887
],
[
-0.025894094157942502,
0.010125004249143851,
-0.0219991299789105
],
[
0.010414253354788516,
-0.000006170647587086146,
0.005521701149177587
],
[
-0.016455574452861985,
0.00000462798569031461,
0.016288966968010656
],
[
0.0010343548017853154,
-7.713309483857683e-7,
0.015625108131766634
],
[
-0.02694747512312133,
0,
0.03222800679577031
],
[
0.014948908000348447,
0.0000017997722129001264,
0.014231570218349684
],
[
0.025535939487575373,
-0.000002313992845157305,
-0.003505956270729446
],
[
-0.023655948856043132,
0.000004113765058057432,
-0.02186029040820106
],
[
-0.022064178888891034,
-0.00000925597138062922,
-0.02406809669279726
]
] |
[
[
0.000007988580653167621,
0,
0.0000032928539765495806
],
[
0,
0.0000070957392860488874,
0
],
[
0.0000032928539765495806,
0,
0.00001071237719868453
]
] | false
| null | null | null | null | null | 0.051821
| 0.027442
| null |
CO_9499347666363690764254473
|
9499347666363690764254473437063492849301002120478393363954353429168987700583456793090441408183239501184335922774188983851819924184012718167405870230399940
|
1618772228000685084755645209908971326260195024848753707083173671464844505756782142310632084230444292663126828974204003770150074556274967261955714054335589
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
6.00569276224457,
-0.004371052516700552,
1.9473997007991224
],
[
2.2009322888371585,
0.02041523151378741,
5.908629303997685
],
[
2.0498915139765637,
-0.0026075220677086296,
1.963017559939065
],
[
6.135236081708203,
-0.012841524471738692,
5.898982627172272
],
[
6.005692719495504,
3.815269653452335,
1.9473990155846432
],
[
2.2009314129483544,
3.7904794213331074,
5.908629282268833
],
[
2.0498908923706565,
3.8135046596191002,
1.9630177897249723
],
[
6.135237789602544,
3.823737617837498,
5.8989827573733455
],
[
1.6085794331162333,
1.9054487974294838,
2.2574902988846213
],
[
5.72117958395017,
1.9054369760286436,
6.110093484666713
],
[
6.55590668994247,
5.716356186292371,
5.632201578966437
],
[
2.5066626909321816,
5.716345241397718,
1.7004760335794202
],
[
1.9506521798202678,
5.716343884718576,
6.261297888311509
],
[
2.436460292491862,
1.905447044417109,
5.430393076104023
],
[
6.254439832390353,
1.9054481495770843,
1.4325263760179165
],
[
7.844219078816171,
4.27584066017457,
1.6625849253173335
],
[
4.100508528534263,
4.144948690978008,
5.594635294776972
],
[
0.29385300393127206,
3.4537709947295356,
6.207908377402484
],
[
4.135712476608153,
3.542055258844042,
2.335144525953525
],
[
6.390652263013604,
3.5576505752116794,
3.861524937567662
],
[
2.299621463034678,
3.456680629425549,
0.08541269605141091
],
[
1.8255713151983735,
4.181810638860882,
3.8539082769577773
],
[
5.893637755284401,
4.229119374362908,
7.933414077670971
],
[
0.2938491633424283,
0.35712672969991155,
6.207908740213568
],
[
4.135712571304689,
0.2688435326364158,
2.3351453292116107
],
[
7.844219215375334,
7.156849388178669,
1.662584389378215
],
[
4.1005136457479425,
7.287737630318485,
5.5946335191929135
],
[
1.8255701114743432,
7.250876246448289,
3.853908137784548
],
[
5.893637597669126,
7.203569934676417,
7.933409674716788
],
[
6.390652939505251,
0.25324830010850075,
3.8615295048138547
],
[
2.2996233669327495,
0.35421710262569117,
0.08541299912287031
],
[
4.327415251348157,
1.9054503446534492,
4.062926176350773
],
[
0.24949921732789151,
1.9054485001795594,
0.14460903857125268
],
[
3.7685682259180973,
5.716342322251025,
3.8257720270851485
],
[
7.966383317283012,
5.71634423532105,
7.685024183640647
],
[
7.9454425455133695,
5.716344517327389,
3.7159708458322736
],
[
4.059739089187847,
5.7163429472380445,
7.622086016597555
],
[
0.28728022883926907,
1.9054498873458734,
4.164324835605474
],
[
4.140386057056645,
1.9054493385767821,
0.23545339974421706
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4375540728283555468950249
|
4375540728283555468950249870308022726171279650417368729504456525112631685865660961764365820654108708903808540969445703786350379413090148955677538857487571
| 2025-04-16T18:03:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,121.622126
|
[
[
0.0017938586756291689,
-0.001291979338546162,
-0.0008579771249211031
],
[
0.00046254145871533244,
0.0026263818792535416,
-0.0005245050449023225
],
[
0.0008201819084502005,
0.0018182841556613847,
0.00290920322699499
],
[
-0.0013004639789784055,
-0.00395358533110932,
0.0012881226838042331
],
[
-0.0010392398977917586,
0.0020993057311899333,
0.002406295448647469
],
[
0.0016989849689777192,
0.0023944683741055537,
-0.0007183662232632789
],
[
-0.00042783156603797283,
-0.003102550184723689,
0.0009230260349016361
],
[
0.0017177540220551062,
-0.0019890054055707682,
0.00267574705995023
],
[
-0.002189808562467196,
0.0019370691217127929,
0.0015873990917779112
],
[
-0.0016719883857842174,
0.00045919902460566075,
-0.003736841334612919
],
[
0.0022474012732800006,
0.0031699130875493795,
0.0014698996773071461
],
[
-0.003312352202684618,
-0.003714986957741989,
0.0025970713032148823
],
[
-0.0012621545418752456,
-0.005528386017396931,
0.0007247939811664937
],
[
0.0007196517748439219,
-0.002753394375421065,
-0.0003761523924961264
],
[
0.004566536324759877,
-0.0016218518741391423,
-0.0003365574038123236
],
[
-0.0022124342702865125,
0.00045302837701857463,
-0.0025482203431504502
],
[
0.0012626687625075029,
-0.0022394308534800142,
-0.0016683888413584168
],
[
-0.0008821454946371905,
-0.0020054604658029974,
0.004005264504651167
],
[
0.0027024865328276037,
-0.0027904182609435817,
-0.0009399953157661232
],
[
-0.0020136879959191125,
0.0003026188420833498,
0.0004386301993153736
],
[
0.0018321681127323286,
0.0021263023143834347,
-0.0031179768036914044
],
[
-0.0026531213521309147,
0.0018473376213839151,
-0.0007677314039599681
],
[
0.0011917063152560123,
-0.0026731759567889444,
0.0012503274673333305
],
[
-0.0039756968182963785,
-0.0010083866598563278,
0.0007751876031276973
],
[
-0.005117266621907316,
0.004787136975998207,
-0.002272598084260602
],
[
-0.000594953271521556,
-0.0013963661268943692,
0.0029935354106851667
],
[
0.008324460705295342,
0.0022936811301831465,
-0.000209802017960929
],
[
0.000415233160547672,
0.0004854242768507768,
-0.0009345959991274228
],
[
0.003367630920652265,
0.0007733878309147971,
-0.0007983275315792703
],
[
-0.0019141863035773484,
-0.0012410714959527013,
-0.006690267535982026
],
[
-0.001117915654527107,
0.0003738383996509691,
0.002350759620363693
],
[
0.00018280543476742708,
-0.00012624116521913742,
-0.003922474982857761
],
[
-0.0023291623538088915,
-0.002638208953795456,
0.0013380020851331796
],
[
0.004363419175018292,
0.0025068255822537472,
-0.0026875741344921456
],
[
0.0012361863999462582,
0.0011189440957916214,
-0.0003787234956574122
],
[
-0.00740040622912919,
0.0015776288997650248,
-0.00029207731912207763
],
[
0.004002179180857624,
0.0029593397386400645,
0.0018280543476742708
],
[
-0.004140247420618676,
0.003536295288032619,
0.0042256080455733685
],
[
0.002647979145808343,
0.00042834578667023005,
-0.0020080315689642836
]
] |
[
[
0.00004623634607308967,
0.0000018510125903681075,
9.16910261482654e-8
],
[
0.0000018510125903681075,
0.00004906272195410996,
-4.928392655469265e-7
],
[
9.16910261482654e-8,
-4.928392655469265e-7,
0.0000503727574902033
]
] | false
| null | null | null | null | null | 0.008637
| 0.004128
| null |
CO_5124749115862651799290041
|
5124749115862651799290041714401609753971437319425188332269523371435161298088965444571703903327570682879834095630773082815354698162679084250532792412988864
|
9144481735889453492355767733810192528816759943623797678485980795429864599117767270533969152988421746063379753381936858801755446218665807179282440015971318
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.446254393238148,
-0.08153975738319992,
2.229687560090001
],
[
2.585855353267947,
-0.016818816544508456,
6.480638048498964
],
[
2.335659754430956,
0.03331786377069087,
2.219728782663677
],
[
7.094393738688096,
0.033905441132649206,
6.7862937880860725
],
[
6.530566636495449,
3.7591258087964525,
2.4516819393283282
],
[
2.683996513497934,
3.8362041506916666,
6.588184970896992
],
[
2.421877450181847,
3.7932603387375097,
2.1872395179845974
],
[
6.86329074102075,
3.8541968557282065,
6.468874712126006
],
[
1.7752057550148823,
1.9270364130133606,
2.4484849298999705
],
[
6.334992186520554,
1.9383612858747716,
6.6981534692066855
],
[
7.528304760888898,
5.7121498005483495,
6.178255924309813
],
[
2.8534752991391525,
5.736156840061022,
1.9932807742742331
],
[
6.317605997478335,
5.706300251659007,
3.0296874472298416
],
[
2.3951218855349037,
5.735855392965511,
7.085090682568199
],
[
2.8395008678957803,
1.9330064141177195,
5.9413381681153306
],
[
6.727495393240265,
1.8909499408544874,
1.7603164571706678
],
[
8.362793541987898,
4.135334118132789,
1.9122445658582707
],
[
4.49169851021362,
4.179845250555806,
5.974702006515047
],
[
0.8466996572720107,
3.4647237986550627,
6.998401887742116
],
[
4.653369293433585,
3.450399695388574,
2.8325237817221733
],
[
7.3462960633026295,
3.370364450321587,
4.63233018628695
],
[
2.751165584090058,
3.496616686253291,
0.3130354783516019
],
[
1.9211018401024993,
4.100883381104069,
4.053551726303264
],
[
6.514671424769856,
4.202439449889563,
8.345127812307384
],
[
0.7103963202595049,
0.36311061267348693,
6.9216301131339835
],
[
4.701273264746914,
0.318269283588852,
2.9700501234823675
],
[
8.337729694219673,
7.233789672677242,
1.935971708500034
],
[
4.417654536546143,
7.295020832674045,
5.977070716686723
],
[
1.7947372053769621,
7.34936008321953,
4.076232481741662
],
[
6.458441107675754,
7.245668438081315,
8.687783229057677
],
[
2.7097363470174147,
0.3888757465070592,
0.3568266571550971
],
[
4.842113837868407,
1.934157434156796,
4.780618295102809
],
[
0.39425694769220565,
1.886161013726711,
0.3841448058597349
],
[
4.191092889240142,
5.744699229378839,
4.110763545237081
],
[
8.732728173843405,
5.605129361459382,
8.479368319402862
],
[
8.604145729651252,
5.607132410626764,
4.005290085460617
],
[
4.611786306476448,
5.777628520146862,
8.265594968937677
],
[
0.8514691449408155,
2.03997809565122,
4.651406122962359
],
[
4.637410106175496,
1.9589769444932295,
0.4632320519906453
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4365307786276036448264029
|
4365307786276036448264029154913438546666148992588936954572803598764051755871785627659473858504393449780304415434759192511560415842509656959527970636031103
| 2025-04-16T16:50:51
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.512513
|
[
[
-0.009224089701429275,
-0.01112619182014858,
-0.040109209316059956
],
[
-0.0004329737723605447,
0.012370605750210954,
0.021300561249989122
],
[
0.010874995041290948,
-0.009045655142036034,
-0.010970640078890783
],
[
-0.005786267664473906,
-0.014039508812201626,
-0.014466311936975087
],
[
-0.002568532058124609,
-0.0030899517792333884,
-0.028179290647693405
],
[
-0.004568336096972778,
0.010622255600536545,
-0.008905272909429825
],
[
0.008416249088153248,
0.0060840014105508124,
0.009734453678944524
],
[
-0.004127906125444504,
-0.004739828677830547,
0.011747370343915252
],
[
0.0244884720596675,
0.027981572814590523,
-0.016089449362694873
],
[
-0.020740060760828793,
0.009064167084797294,
0.00925597138062922
],
[
0.008186392465534289,
-0.02362998071411414,
-0.018964971138277015
],
[
0.01678416143687432,
-0.022302005931309977,
0.018294684544129785
],
[
0.0010173855209208284,
-0.005934106096247845,
0.018690634430967808
],
[
-0.014658116232807014,
0.003673592196845286,
-0.023986335612268365
],
[
-0.003899077944090059,
-0.01199008248234064,
0.011217723092690358
],
[
0.006868444985059139,
0.012639286030565328,
-0.02102571032204766
],
[
0.01891560595758033,
-0.0014660430225652173,
0.02296843587071528
],
[
-0.012607147241049256,
0.016436805399784597,
-0.008712697282649512
],
[
0.010730241933310552,
-0.0015614309498489238,
-0.007715623476702841
],
[
-0.009915459341499053,
-0.0023276196919121204,
0.0018131419493388127
],
[
-0.02757122475004929,
0.0018627642403516308,
0.007173377819987646
],
[
-0.020579881033880684,
0.0022052351814349116,
0.02419202386517124
],
[
0.004589162032579193,
0.0002779362517350052,
-0.018977312433451188
],
[
0.012309927715604607,
-0.011400014306825529,
-0.00009898747170950695
],
[
0.002069738044835145,
0.019216682137766904,
-0.013458696608067143
],
[
-0.0006160363174441004,
0.005687537303080527,
0.003502099615987517
],
[
0.0065848523063693045,
-0.00024991122727698896,
-0.012605861689468612
],
[
-0.02003223606052679,
-0.030453945614483034,
-0.013444298430363943
],
[
0.012410200738894756,
-0.003861025617303028,
0.00760635159234819
],
[
0.03187653699362253,
0.02003737826684936,
0.06316352003236218
],
[
-0.006280176581756926,
0.008497238837733753,
-0.019776925516611102
],
[
0.015950609791985433,
0.005197227930223308,
0.020910010679789797
],
[
0.026261761910006384,
-0.0019198427305321777,
-0.0018810190727967604
],
[
-0.006792597441801204,
-0.010824858529645874,
0.011741199696328166
],
[
-0.04860927636727112,
-0.002685517251963117,
0.01746704643651185
],
[
0.031285440376842895,
-0.0028732077827369872,
0.01197748407685034
],
[
0.0031938243469493382,
0.023327876092663048,
-0.012476278090139802
],
[
-0.017080352521054457,
-0.010716615086555737,
-0.003946643352573848
],
[
-0.016724511843532488,
0.0010556949580239885,
0.003035444392214127
]
] |
[
[
0.00003999447946804651,
0.0000010235010793800122,
-5.008622303348997e-7
],
[
0.0000010235010793800122,
0.000044293642456573304,
-1.3581733248211812e-7
],
[
-5.008622303348997e-7,
-1.3581733248211812e-7,
0.00004616413938999791
]
] | false
| null | null | null | null | null | 0.073534
| 0.025229
| null |
CO_1299843403107245023587330
|
12998434031072450235873308360346144658486760862404633641038230344503323936360001390881707352043763181537124571588671056822271881850459420021426721633828959
|
6365365086645341556573529708808678151063417920055118075045550396156683897367243871904347263365278828903081762152675109210448009552294438718834516508673761
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.884311424914603,
-0.02107526999231489,
1.9400837302590679
],
[
1.9458790546646743,
-0.005772985215514064,
5.861948746996485
],
[
1.97330510941278,
-0.005927241851322777,
1.9677937033844533
],
[
5.840545367507499,
0.000012636446666965942,
5.887125578948236
],
[
5.88614208875932,
3.8960779516873623,
1.966742211560641
],
[
1.9438793695963765,
3.9120406681493116,
5.902842148445198
],
[
1.9728522089698357,
3.8974946057156745,
1.9287483518946433
],
[
5.86531194981714,
3.8994536681086314,
5.849876714275079
],
[
1.5996987391602513,
2.009865468903595,
2.2208983337350974
],
[
5.404449081649737,
1.8885409644062738,
6.031722515215222
],
[
6.288478879566169,
5.924795057947608,
5.527125127425321
],
[
2.3682068616251892,
5.7840426130528,
1.7179709213706096
],
[
5.684813705863268,
5.950347021086741,
2.5258329205363172
],
[
1.6714011494299665,
5.777152857502268,
6.274653786155659
],
[
2.157138581772951,
2.0382897096224175,
5.496422635964244
],
[
6.188512333360369,
1.8530073855152576,
1.5940484086816837
],
[
7.861265723063221,
4.231544179385647,
1.6800548841445486
],
[
3.84565531118624,
4.255240175139332,
5.609856207775748
],
[
0.038083648764706976,
3.5673953287103286,
6.1462899357770135
],
[
3.912876959577584,
3.566420396837437,
2.180424109933076
],
[
6.1316245996616265,
3.5269815634710864,
3.954273109494822
],
[
2.240407660546836,
3.518091328228931,
-0.002960001603215403
],
[
1.6800313893956496,
4.151248221577255,
3.9140564429618148
],
[
5.628577927951727,
4.2258506845135395,
7.779567017642584
],
[
-0.10177696540854975,
0.42044812449028257,
5.995311355814062
],
[
4.029948528792867,
0.37393529758418004,
2.3441873340147086
],
[
7.772433173897448,
7.424395026205048,
1.7667726083092519
],
[
3.9747944412890566,
7.4732784146467415,
5.51414883663987
],
[
1.7092197852586748,
7.492166363273332,
3.8976141206713613
],
[
5.540736543926177,
7.331084705444702,
7.827528947434493
],
[
2.2010778033110245,
0.32723739857423995,
0.019539282616585003
],
[
3.9255067654694367,
2.0424185146104405,
4.02833712577646
],
[
0.18803643232755968,
1.9504079159228205,
0.09499602845504435
],
[
3.770871783882735,
5.85727945106619,
3.8101362004112795
],
[
7.628123343462009,
5.837496232410316,
7.725042824356756
],
[
7.804558452530772,
5.8022882310609685,
3.7467591935718647
],
[
3.791765115867871,
5.79931584413637,
7.6458582371947275
],
[
0.1708724374983389,
2.0506419336826727,
4.0821534066147915
],
[
4.048076168579767,
1.9131174655809828,
0.17889338030923949
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4384644760541146255727432
|
4384644760541146255727432182148642379185072208731977377523041203433765092703224758281031552823936084451351655949471042473940860862965106312065027401789243
| 2025-04-16T15:45:10
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.807905
|
[
[
0.003505956270729446,
0.0003437564926639241,
0.003119005244955919
],
[
0.0008662046550372178,
-0.0003882365773541701,
-0.005383118688784278
],
[
0.0028071304314919395,
-0.0010086437701724564,
-0.00260658438491164
],
[
-0.0010456676556949733,
0.0004854242768507768,
-0.005003623862178479
],
[
-0.0011150874410496925,
0.0002997906286059353,
-0.003198195222323524
],
[
-0.00015529463094166802,
0.0009806187457144402,
-0.00008844594874823477
],
[
0.0012647256450365315,
0.0009687916711725251,
0.0018378245396871574
],
[
0.0006990829495536347,
-0.0024839427641183028,
-0.0017223820077454206
],
[
-0.003892650186186844,
-0.0021733535022349666,
0.002284168048486389
],
[
-0.0027760200832403804,
0.0038471416602320835,
0.0022833967175380026
],
[
-0.002178495708557538,
0.0010423252215853017,
0.00032935831496072306
],
[
0.003286641171071759,
0.004533883314611547,
-0.0015326345944425218
],
[
0.0035234397722261903,
-0.0011557108709980095,
0.0003594402219477681
],
[
0.00025916719865761817,
0.0034270234036779686,
0.0014053649879588702
],
[
-0.0023510167306798222,
0.004575535185824378,
-0.0077945563437543195
],
[
-0.0023373898839250066,
-0.002145842698409208,
-0.00042603179382507273
],
[
-0.001951467299415994,
-0.0008561773527082029,
0.001992090729364311
],
[
0.002319649272112134,
-0.0009181409388951929,
0.001012757535230514
],
[
-0.0030133329050270686,
-0.00209802017960929,
-0.0043148253252699885
],
[
0.0011937631977850408,
0.0041057946382574454,
-0.00040237764474124253
],
[
-0.0035437514872003486,
-0.0000707053369353621,
0.00791282708917347
],
[
-0.0018781908593193458,
0.00014192489450298138,
-0.0032514170577621427
],
[
0.0003386142863413523,
0.0003111034825155932,
0.0004172900430767007
],
[
-0.00013961090165782406,
-0.002087478656648018,
-0.005315241565326329
],
[
-0.0013986801197395267,
-0.0004237178009799154,
-0.0036265410089937546
],
[
-0.0003730670687025833,
0.0010086437701724564,
0.00007301932978051941
],
[
0.004285771859547457,
-0.0030416150398012132,
-0.004129963007973533
],
[
-0.0005738702255990117,
-0.0013318314375460932,
0.007133782831303843
],
[
0.001985148750828839,
0.0007597609841599819,
0.0010222706169272717
],
[
-0.0036995603387742744,
-0.0004908235934894772,
0.001498181812081291
],
[
0.000547387863037767,
-0.0016437062510100725,
0.00006530602029666172
],
[
0.0022484297145445144,
-0.0014963820398683906,
0.007184947784213433
],
[
0.0012351579586817438,
0.000536075009128109,
-0.00018511942761258442
],
[
0.0007337928422309943,
0.00041034806454122875,
0.0038101177747095673
],
[
0.0019555810644740516,
-0.0017326664203905645,
-0.001352657373152509
],
[
-0.0007245368708503651,
0.003952299779528677,
0.002787847157782296
],
[
-0.0000606780346063471,
-0.002115760791422163,
0.0006466324450634025
],
[
-0.002060482073454516,
-0.002854952950291857,
0.0006258065094569867
],
[
0.0022134627115510262,
-0.0012122751405462993,
0.0025322795035504775
]
] |
[
[
-0.000017988633192462816,
3.833831030824347e-7,
-0.0000034275251712048458
],
[
3.833831030824347e-7,
-0.000016795503714708512,
-7.770814466065493e-7
],
[
-0.0000034275251712048458,
-7.770814466065493e-7,
-0.00001287685848469702
]
] | false
| null | null | null | null | null | 0.009339
| 0.004083
| null |
CO_1071729115855295677649563
|
10717291158552956776495635154616243546141935575032502185091745711226690300848777086174346479557634072986744300994702883280567557410653586292720811611014549
|
4477353914807963724550621628756504615779094284936793100864944722443754637226337115807943890258051973768426550349020565110611817725392488356698453377152198
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.9063960189847515,
-0.010688866992048338,
1.9392043453025245
],
[
1.9350830609138918,
-0.011310828063808905,
5.86457128568968
],
[
1.9885864465179692,
-0.010300613922185143,
1.966384691966644
],
[
5.82514657232098,
0.0017771552473832368,
5.876669460235027
],
[
5.89172998585848,
3.8928773915400976,
1.961928278479715
],
[
1.9254100378446553,
3.926207387728101,
5.90850368591899
],
[
1.9768975426668607,
3.89434993904318,
1.932668818832853
],
[
5.849876541980254,
3.90233019421604,
5.849360973210412
],
[
1.5762583492785496,
1.8983207711937438,
2.2798892468710377
],
[
5.327305906230051,
1.8474342915800854,
6.029434894167584
],
[
6.339156066162011,
5.971293408677609,
5.519263823601606
],
[
2.4495796478890983,
5.890235569019403,
1.6890287348128807
],
[
5.680871600261323,
6.014265294309201,
2.6163697396293135
],
[
1.620408287387916,
5.786515833049931,
6.326971039361567
],
[
2.1391928383320287,
2.040802133006524,
5.4631371161460365
],
[
6.247719601807337,
1.8116175502654226,
1.4807179944810116
],
[
7.802507165162309,
4.25797838633421,
1.6033641392728293
],
[
3.815937531641021,
4.282389140359609,
5.568835817209236
],
[
0.03770792074031303,
3.55730873144872,
6.188716346096642
],
[
3.9863776344332855,
3.5473994653954897,
2.276936082239752
],
[
6.223760518354191,
3.48259659413356,
3.8545015070522206
],
[
2.2992030190561064,
3.480333298178561,
0.08446690372542344
],
[
1.63768090627288,
4.168593050367837,
3.8235555943293833
],
[
5.539386120580539,
4.257828339248802,
7.881337310542447
],
[
-0.1314134531225781,
0.4775279674952495,
6.012066925760004
],
[
4.089094123523976,
0.44663859067515954,
2.382057352859259
],
[
7.762203152984478,
7.3704480631314535,
1.7086929938304427
],
[
3.9741884177359537,
7.415680695601412,
5.49257531601094
],
[
1.6924390680998276,
7.415650948111911,
3.844269379443433
],
[
5.495845996510431,
7.29715330482273,
7.830120308595899
],
[
2.2546501068452063,
0.39015295689116086,
0.07285910374751432
],
[
3.9248427568760507,
2.0493425234284945,
4.063042660386543
],
[
0.2604766168706206,
1.9415504450146195,
0.10041502963595136
],
[
3.7456174584175317,
5.861862903088458,
3.7836040033850384
],
[
7.564351076630282,
5.826810553762923,
7.70514754147327
],
[
7.785010539509758,
5.790515030658382,
3.7140904265754244
],
[
3.7628773353170093,
5.820950945354711,
7.612283175922672
],
[
0.1754428944964241,
2.0283779100434822,
4.0954848831825155
],
[
4.089887525531132,
1.9238114152153674,
0.2301494853495381
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4383067500589074198754362
|
4383067500589074198754362247162132379360899909755024158162129639334747451078387747282274865099979132086186590537363617878896034552186264736069476937680111
| 2025-04-16T16:25:26
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.687209
|
[
[
0.0005815835350828694,
0.000006170647587086146,
0.005290816085294114
],
[
-0.0007489623508825812,
-0.0004532854873347032,
-0.004563965221598592
],
[
0.0010019589019531132,
0.0006299202745150441,
0.003853055197503042
],
[
-0.00002416836971608741,
-0.0003193310126317081,
0.0040584863400897845
],
[
-0.0005365892297603662,
-0.0018637926816161452,
0.0038034329064902243
],
[
-0.0001979749434190139,
0.0003080181587220502,
0.0012899224560171335
],
[
-0.0019941476118933397,
-0.00019026163393515621,
-0.0021684684062285237
],
[
0.0025111964576279336,
-0.0017223820077454206,
-0.0020625389559835445
],
[
-0.00020311714974158567,
0.0025333079448149917,
-0.0038286297174708263
],
[
-0.002510168016363419,
-0.004398643288327908,
0.005283874106758642
],
[
-0.004082654709805872,
0.0037592099321161064,
-0.002010859782441698
],
[
-0.0015683729283843956,
0.0030691258436269723,
-0.004907978824578644
],
[
-0.0014963820398683906,
0.000042166091845088666,
0.0007209373264245648
],
[
-0.0031547435788977928,
0.003754067725793534,
-0.0013292603343848075
],
[
0.0012313013039398147,
-0.0046192439395662385,
0.002479314778427988
],
[
0.004821846868675567,
-0.000536075009128109,
0.0006846847718504337
],
[
-0.002350759620363693,
0.003365316927807107,
0.0005095926465668643
],
[
0.0005468736424055098,
0.003475874363742401,
-0.0027515946032081644
],
[
0.0016305936248875142,
-0.002289053144492832,
0.001303806413088077
],
[
-0.0012816949259010185,
0.0026639199854083155,
0.0016907574388616042
],
[
-0.0033542611842135783,
0.0009415379776628944,
-0.0015488325443586228
],
[
-0.0003810374885025696,
-0.005008251847868794,
0.0008083548339082853
],
[
-0.0025718744922342803,
0.005096954906933157,
-0.0016005117179004693
],
[
0.002895062159607917,
-0.0008626051106114177,
-0.0006139794349150716
],
[
-0.0021838950251962387,
-0.0034892441001810872,
-0.0013667984405395814
],
[
0.0016537335533390871,
-0.0011747370343915251,
0.0011994196247398698
],
[
-0.0004211466978186295,
-0.0006162934277602289,
-0.0006851989924826909
],
[
0.00027433670730920494,
-0.0003998065415799566,
0.003017703780401254
],
[
0.005620431510570965,
-0.0005008508958184923,
0.0011341136044432081
],
[
0.0040790551653800715,
0.0009181409388951929,
-0.0047817376593595065
],
[
0.0007487052405664524,
-0.0004337451033089304,
-0.000591867947728013
],
[
0.001869449108570974,
0.005614775083616136,
-0.0033797151055103085
],
[
0.0034745888121617582,
0.0005779839906570691,
-0.0005676995780119255
],
[
-0.00011132876688367923,
-0.00240423856611844,
-0.002629981423679341
],
[
0.002614040584079369,
-0.002776791414188766,
0.004830074398791681
],
[
0.0025659609549633228,
-0.002182609473615596,
0.001227444649197886
],
[
-0.0008728895232565612,
-0.007698654195838354,
0.0012847802496945614
],
[
-0.00211627501205442,
0.004991282567004308,
-0.003054470555607643
],
[
-0.0059585315762800605,
0.002191865444996225,
-0.000026482362561244714
]
] |
[
[
0.000031354319460312775,
8.899760225516009e-7,
7.994311342301889e-7
],
[
8.899760225516009e-7,
0.00004536356211794087,
-2.6762318257024964e-7
],
[
7.994311342301889e-7,
-2.6762318257024964e-7,
0.00003116979127018939
]
] | false
| null | null | null | null | null | 0.007854
| 0.004415
| null |
CO_2567073625250667279131040
|
2567073625250667279131040013035016817890853782949677063959296910422592552809654788062649836317286048965717756620308955768332570457112761888161005133246327
|
4374685996672874872089158425433624405819310134248892683068949618322455167735835970667767698506357079265253077198873089455627374908976674275844745069796611
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.770261909378148,
-0.01725075389904705,
1.9172761209408438
],
[
1.9018335014432806,
-0.003524850643770928,
5.731076773701182
],
[
1.9418828381732536,
-0.011873640545932313,
1.9336266861128109
],
[
5.72542265128401,
-0.00160426430052209,
5.750857808668885
],
[
5.762853077936413,
4.017196852883079,
1.9196360882258214
],
[
1.901332445469047,
4.025318065979735,
5.783117048711751
],
[
1.9335017711329665,
4.010076547294961,
1.8920771310965747
],
[
5.742152451947603,
4.024870685908644,
5.746845663346897
],
[
1.5896496106087792,
2.1227436250395337,
2.1802893267095347
],
[
5.315437057649177,
1.8849648755359227,
5.888903107025548
],
[
6.1431123137475385,
6.165016504326324,
5.414728766771244
],
[
2.3001047554816116,
5.894758363187267,
1.6783459266705103
],
[
5.564025662470315,
6.1688369181278135,
2.4359814330205647
],
[
1.6276066251631942,
5.90458132302356,
6.117045823464615
],
[
2.1236862801945526,
2.1438930180007514,
5.4106318675446925
],
[
6.083014636484993,
1.8683914635768561,
1.6448868612757999
],
[
7.698194928197466,
4.360666634645745,
1.6340128949946013
],
[
3.796823339703392,
4.381364816979526,
5.492143549283782
],
[
0.003693308361152587,
3.6642478655710193,
6.030502811201471
],
[
3.8353366395414805,
3.6572905071920663,
2.1518850474364943
],
[
6.011152115373434,
3.679648950617534,
3.8431446533894844
],
[
2.1991411616078866,
3.603239951841252,
0.0017351845565429355
],
[
1.6347912860979557,
4.275185842510821,
3.8335921905845414
],
[
5.496637582153353,
4.370982547733948,
7.663915383194993
],
[
-0.06784958763332756,
0.46248613102522557,
5.847622925648431
],
[
3.913871088503116,
0.3900692063699394,
2.289834546227077
],
[
7.651912433849449,
7.648616344665549,
1.7189163877462588
],
[
3.859268205589673,
7.671619477951136,
5.416427464429186
],
[
1.672214776569696,
7.686179358369632,
3.824954201965685
],
[
5.440025492945466,
7.559311733790162,
7.676080540488005
],
[
2.1594929545986483,
0.35067666434856576,
0.0049984397172682
],
[
3.8515736616953387,
2.110648808009702,
3.92683267371118
],
[
0.18957373366070823,
1.9981292670080366,
0.08203888739817805
],
[
3.700447632671963,
6.019745827043266,
3.7540692988104345
],
[
7.47660010395691,
6.015306485278409,
7.5948606251398605
],
[
7.663408399040501,
5.976181367485135,
3.6820818728776463
],
[
3.729657895111364,
5.98815143044201,
7.4961886392014
],
[
0.1221922477743813,
2.1343783095381603,
3.980460565839259
],
[
3.942433390357088,
1.9556177446744851,
0.16195716122994075
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4382112913831844947245137
|
4382112913831844947245137216424897976740976186357030949133551892145162085098419870599837676228419591737297662772347821651967049890421075622384036019570806
| 2025-04-16T20:35:09
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.364
|
[
[
-0.006357309676595503,
0.0025453921296730354,
-0.0011138018894690496
],
[
-0.003542208825303577,
0.0034673897233101574,
0.0029238585150143195
],
[
-0.0026389802847438426,
0.0002712513835156619,
-0.0014534446170749163
],
[
-0.0024957698386602178,
-0.005035248431062296,
0.0018740770942612887
],
[
0.01017102699573087,
-0.002514796002053733,
-0.002114732350157648
],
[
0.007023739616000806,
-0.003038015495375413,
-0.0017462932671453795
],
[
-0.004602274658701751,
0.00888958918014598,
-0.0023859837336733104
],
[
0.0030850666832269447,
0.0019409257764547215,
-0.0018517084967581015
],
[
0.010119604932505152,
-0.0011773081375528111,
-0.003678991513483986
],
[
-0.012790724006765068,
0.0013009781996106626,
0.0032701861108395294
],
[
-0.003732213348922604,
0.001248784805436559,
-0.0001858907585609702
],
[
-0.007147409678058657,
0.0018069713017517266,
-0.0042999129269345295
],
[
-0.0029444273403046064,
0.004093453343083273,
-0.0005545869518893674
],
[
0.00009075994159339209,
-0.00410296642478003,
-0.005884226694918898
],
[
0.0006324913776763301,
0.00041471893991541477,
-0.0012374719515269013
],
[
0.0033406343374587626,
0.0019422113280353648,
0.00435442031395379
],
[
-0.00887159145801698,
0.005537641988777559,
-0.0037029027728839453
],
[
-0.004470634176843914,
-0.000842293395637259,
-0.0037183293918516607
],
[
-0.002173610612551095,
0.001764290989274381,
-0.0007232513192697222
],
[
0.002935685589556234,
0.0036414534073292127,
0.0035553214514261354
],
[
0.0020124024443384696,
0.0012223024428753143,
0.0014138496283911132
],
[
0.002773191869762966,
-0.0031416309527752344,
-0.0022885389238605745
],
[
0.003032359068420584,
-0.005449710260661583,
0.0010400112287401442
],
[
0.0027559654785823504,
0.004786108534733692,
0.0003524982434122961
],
[
0.0021838950251962387,
0.00248085744032476,
0.0014233627100878712
],
[
0.0074225177163162485,
-0.00395178555889642,
0.0024227505088796984
],
[
-0.005317812668487615,
-0.003068354512678587,
0.00002802502445801625
],
[
0.005021107363675224,
0.0014668143535136028,
0.004269316799315228
],
[
-0.004740085788146675,
-0.001094775726075534,
0.00646735289189854
],
[
-0.001452416175810402,
-0.0019290987019128067,
0.002889662842969217
],
[
-0.001048238758856259,
-0.0020211441950868415,
-0.0021766959363446383
],
[
0.0040260904402575825,
-0.014697968331806945,
0.007427917032954949
],
[
0.0024430622238538566,
-0.0014768416558426178,
-0.0018874468306999753
],
[
0.007387293603006631,
0.011579220197167155,
0.0021540702285253225
],
[
-0.007016283416833078,
-0.0007793013681857547,
-0.0031102634942075467
],
[
-0.0076410614850255494,
0.003411082564077996,
0.006022294934679951
],
[
0.0057330458290352874,
0.0004658838928250041,
-0.0007533332262567671
],
[
-0.006040035546492824,
-0.0032686434489427583,
0.003201537656433196
],
[
0.012833147208926286,
-0.006686925101872355,
-0.010222706169272717
]
] |
[
[
0.000021801833742403804,
4.5845513074132695e-7,
0.0000015633319958279248
],
[
4.5845513074132695e-7,
0.00001660237949088373,
-0.0000018894082075676936
],
[
0.0000015633319958279248,
-0.0000018894082075676936,
0.000017369718765962025
]
] | false
| null | null | null | null | null | 0.017717
| 0.007164
| null |
CO_9244883867230061467994497
|
9244883867230061467994497426070454761834545451504224509032479163217535788054109231614261861701904185172132315246089657230997325226669461864901341514826229
|
10494580191541727693110407083077661792966941507890702077546074196864732812564629671454321929273528072759119188377354761191471586448636680940920939119402603
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.142424329791092,
0.0034519194423073135,
2.0362535371487027
],
[
2.3017373107320185,
-0.014685083743302022,
5.96804715809301
],
[
2.092280068049944,
-0.005556124402486535,
1.9935706319298843
],
[
6.241387671108499,
0.035537179001344114,
6.036733627548929
],
[
6.054583044523369,
3.8149409615014163,
2.0624490072350534
],
[
2.275764005313761,
3.8233360532634366,
5.99443261375002
],
[
2.1436994675742627,
3.7965321393629856,
2.0178029323762865
],
[
6.283642318601582,
3.8238513245925616,
6.042013933686179
],
[
1.5009022627267523,
1.9714026984467206,
2.2174627554711868
],
[
5.827396120587884,
1.926305531924625,
6.3272318056204355
],
[
6.6906854814266,
5.763399933105973,
5.80477070473962
],
[
2.552186706394807,
5.681960876218813,
1.7195264577796656
],
[
5.96968257487321,
5.769285535027031,
2.536484859199171
],
[
2.0113666455988675,
5.7387985626507,
6.413229194629031
],
[
2.5009644015134933,
1.9065672817652293,
5.543696119873635
],
[
6.444838434785099,
1.8866688204856146,
1.545099515956076
],
[
4.148054597332504,
4.188053922795843,
5.638367044476924
],
[
0.40153661373001776,
3.4944050865006275,
6.37929990145201
],
[
4.114046503790825,
3.3811937736970745,
2.458766854785749
],
[
6.583645624094762,
3.506281037884395,
4.110579705891817
],
[
2.3162236667868448,
3.460777859917815,
0.1303129862276084
],
[
1.688268805529665,
4.193283338269864,
3.847153154094058
],
[
6.077376406070562,
4.204498690288111,
7.976943502708868
],
[
0.40842277095039214,
0.2526931346780484,
6.356824499864155
],
[
4.23342013575265,
0.3462862485898246,
2.382868755301473
],
[
8.00659814416375,
7.224900898807909,
1.6504522759631717
],
[
4.1595433056065065,
7.28321884788521,
5.614314403310274
],
[
1.8407771971868432,
7.3256398508532,
3.8814698502801157
],
[
5.9909964665629705,
7.304918919463392,
7.913974990274537
],
[
6.573492917433658,
0.3878385108118879,
4.162567709188421
],
[
2.39162315767323,
0.3350440672508913,
0.1042264519638085
],
[
4.472917540722081,
1.9005069986342324,
4.224295575547617
],
[
0.32007145418123756,
1.8231608433349578,
0.09731936228494482
],
[
3.9200173264765077,
5.729586843880255,
3.794577097575461
],
[
8.060001660628519,
5.797897590651322,
7.764253529534368
],
[
7.9812411915476345,
5.836679503719438,
3.9173834922855177
],
[
4.172803429340568,
5.736158933778726,
7.694016598646638
],
[
0.3868936366942754,
1.9465211650281176,
4.256180543193637
],
[
4.214808969715001,
1.8957287409787016,
0.35539674360047807
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4393045515448486087599964
|
4393045515448486087599964774328055228745555714459930191270788213182450643360139185409197829398923472633506824106718885905349743797790623271806999243304294
| 2025-04-16T15:44:31
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,111.860385
|
[
[
0.08097560851311861,
0.11904336191911757,
-0.107721252038079
],
[
0.019847373743230336,
0.012082642196146933,
-0.031299581444229965
],
[
-0.0061115122143765716,
-0.009305593671642038,
-0.05308402430917309
],
[
-0.04818478723534282,
-0.04192749347172134,
-0.02457794644968025
],
[
0.08098692136702826,
-0.11914517760430449,
-0.10752867641129867
],
[
0.01988825428349478,
-0.012133035818108135,
-0.03124970204290102
],
[
-0.005848488360977024,
0.009345959991274227,
-0.053204094826805146
],
[
-0.048721890685735444,
0.04191798039002458,
-0.02436685888013868
],
[
0.02285582155225096,
0.00040237764474124253,
-0.09366708793785804
],
[
-0.06840857048138542,
-0.0018517084967581015,
0.06089606415442416
],
[
-0.0027734489800790942,
0.0016593899802939164,
-0.048240580173942726
],
[
-0.04893966312349636,
-0.000566156916115154,
0.12721972708232282
],
[
0.005703221032364371,
-0.0003735812893348405,
-0.05615623547659361
],
[
-0.06954191275488024,
0.0003352718522316807,
0.06846822007472725
],
[
0.0670325160694652,
-0.00029413420165110634,
0.035687940319912737
],
[
-0.1185129433369443,
-0.04706969979429313,
-0.025696633435155748
],
[
0.10405768714356273,
0.010068439979595563,
-0.029934068555271025
],
[
0.017980495737820647,
-0.03401800881665754,
0.041083400303871184
],
[
0.10791074234106576,
-0.0014683570154103744,
-0.08535162609362719
],
[
0.005582893404416191,
-0.012155404415611323,
-0.10425180543223982
],
[
-0.07206185096325654,
-0.056623919141631514,
0.10198126423050824
],
[
-0.04313282663373217,
0.07388270622207921,
-0.0451817387429609
],
[
0.02541278364614978,
-0.0058788273782801985,
0.23858114697615043
],
[
0.01887292564510298,
0.03479088242694008,
0.04182953444127634
],
[
0.10643930000186184,
0.0012451852610107588,
-0.08435789472179021
],
[
-0.11710243614266284,
0.04640969761279105,
-0.025326908800562833
],
[
0.1029531412254743,
-0.010935158855265038,
-0.03097407978401117
],
[
-0.04340767756167363,
-0.0735957711092797,
-0.04502104479538053
],
[
0.026258162365580585,
0.00650720499089847,
0.23115348705351157
],
[
0.004895894639720601,
0.012868885542868158,
-0.0983387823819145
],
[
-0.07167592837874753,
0.05642825819105766,
0.10201725967476626
],
[
0.053368902539443576,
-0.00021725821712865808,
0.03904888637234565
],
[
-0.03270597487345335,
-0.000006427757903214736,
0.02462036965184147
],
[
-0.07179059957974088,
0.00008433218369017733,
0.013901440572440573
],
[
-0.024839684751499155,
0.0002604527502382611,
-0.09835189500803707
],
[
0.029544032205703955,
0.00006659157187730468,
0.0556867520393428
],
[
-0.019654283895817762,
0.00008356085274179157,
0.06458713985276619
],
[
-0.007233027413329479,
0.00021828665839317244,
-0.011162444374722712
],
[
0.020080829910275093,
-0.00013601135723202384,
0.06828130087490175
]
] |
[
[
0.0000212837794446661,
-9.16910261482654e-9,
-0.000012842474349891421
],
[
-9.16910261482654e-9,
-0.00000835591782667411,
-5.7306891342665875e-9
],
[
-0.000012842474349891421,
-5.7306891342665875e-9,
0.00002786948739776527
]
] | false
| null | null | null | null | null | 0.240003
| 0.097172
| null |
CO_8212680777023752634344370
|
8212680777023752634344370775309585792991928212703326393330281488804477705246277145782391020656067556727971893344324555161346229390241000271066262082467654
|
9007334049482148196163661197100021156092205639448015929907161076140868798381083050295685978128412604120670562633491385183780540437804940408439761583013223
|
[
[
8.231153563663412,
0,
0
],
[
0,
7.461886413910556,
0
],
[
0,
0,
8.231153563663412
]
] |
[
[
6.1635757383469905,
0.0012096911778775236,
2.045797888434286
],
[
2.038684879464171,
0.015343257696351921,
6.229440482580766
],
[
2.0929162380448925,
0.009965498543505825,
2.060328747146746
],
[
6.197451091994016,
-0.032673481430772776,
6.126481065305067
],
[
6.163606012529798,
3.7297883233331106,
2.0458125728122436
],
[
2.0386906330405123,
3.715594069292432,
6.229451718105381
],
[
2.092932453417413,
3.7209779695777967,
2.0603203760635718
],
[
6.197367438780348,
3.7635576797882897,
6.1266417621160905
],
[
1.5076078224720968,
1.865535313063841,
2.3924105550205788
],
[
5.634598177000939,
1.8649275573392008,
6.27938073502991
],
[
6.827086919938586,
5.596910973646237,
5.863545235797013
],
[
2.5778823398487103,
5.596346795338254,
1.7613069971594568
],
[
1.7327963390033174,
5.59643912872074,
6.719168915826526
],
[
2.351093053265889,
1.8654463002208095,
5.627393226045518
],
[
6.379258309637529,
1.8654669994937216,
1.328062945616709
],
[
8.085457708994799,
4.158426561075795,
1.7110361651208887
],
[
3.935921920302401,
4.097829312773297,
5.907207447493541
],
[
0.14272055605226291,
3.326423032237383,
6.5316307410520045
],
[
4.245812900339354,
3.54181496517317,
2.597502825362265
],
[
6.589275814181337,
3.4881383031203432,
4.050343745709328
],
[
2.45130884597344,
3.3548348363281253,
0.16756610376764897
],
[
1.7304282608165125,
4.104965540078445,
3.9879981241767015
],
[
5.77481510422951,
4.132633946273314,
8.205431719108484
],
[
0.14277932648870748,
0.40461892532269644,
6.5316820622944745
],
[
4.245540630241775,
0.18917605008836233,
2.5976212305062782
],
[
8.085742358747337,
7.034336156516452,
1.7110092492487357
],
[
3.9358382012395046,
7.094890140801523,
5.907148759368632
],
[
1.7303976820810232,
7.087856051797608,
3.9880048161045485
],
[
5.774964425586308,
7.060303282456495,
8.20425103421016
],
[
6.589195955529462,
0.2427568343626564,
4.05140235436915
],
[
2.4513277693954825,
0.37611781737535305,
0.16757152809784742
],
[
4.320932910032029,
1.865424026489864,
4.264591421154881
],
[
0.24812230475106403,
1.8654258173426035,
0.2234950060724185
],
[
3.6987270233943885,
5.596468431548688,
4.020171851447509
],
[
7.952236488566906,
5.596455112081439,
8.054196479176904
],
[
8.128968064139231,
5.596460790577,
3.823265792571029
],
[
3.899109970923082,
5.596414220943891,
7.977212961010876
],
[
0.17862711146419272,
1.8654963844024197,
4.399275416344879
],
[
4.401240554871282,
1.8654403307116785,
0.040859479214639435
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4393035525302117214082575
|
4393035525302117214082575355672553908470676502713982637090688699171919664072507310025724914977012953031048498862927833218946623091301156299413500830061596
| 2025-04-16T18:26:59
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,111.433846
|
[
[
0.0002519681098060176,
0.0028343841250015704,
-0.0005923821683602701
],
[
0.0021414718230350215,
0.0017532352456808514,
0.00020903068701254323
],
[
0.0013068917368816203,
-0.0004214038081347581,
-0.0011893923224108548
],
[
0.0015439474483521798,
-0.004421783216779481,
-0.003272757214000815
],
[
0.00024554035190280294,
-0.0028333556837370558,
-0.000603695022269928
],
[
0.0021389007198737357,
-0.001754006576629237,
0.00021391578301898642
],
[
0.001311519722571935,
0.00042011825655411517,
-0.0011937631977850408
],
[
0.0015377768007650934,
0.004419726334250453,
-0.0032750712068459723
],
[
-0.002660063330666387,
-5.14220632257179e-7,
0.004224579604308854
],
[
-0.0013791397357137537,
-0.000001028441264514358,
-0.001889503713229004
],
[
0.005161232485965305,
-7.713309483857683e-7,
0.006050577069454097
],
[
0.00006736290282569042,
0.000001028441264514358,
-0.0016575902080810162
],
[
0.0006160363174441004,
0,
0.0003126461444123648
],
[
-0.0002627667430834184,
-0.00000462798569031461,
-0.002100591282770576
],
[
-0.0035018425056713887,
0.000011569964225786526,
0.0055168160531711445
],
[
-0.0011953058596818123,
0.0015722295831263244,
0.0001951467299415994
],
[
-0.00028693511279950584,
0.0015076948937780487,
0.0014231055997717427
],
[
0.00018769053077387032,
0.0010469532072756164,
-0.0027963317982145387
],
[
0.00012032762794817988,
0.0020458267854351862,
0.0001558088515739252
],
[
-0.0005666711367474112,
0.0004430010746895596,
0.003016418228820611
],
[
-0.0009219975936371218,
0.0007924139943083127,
0.0017126118157325344
],
[
-0.001792316013732397,
-0.0003658679798509828,
-0.0019226709440095919
],
[
0.0029914785281561383,
0.0015902273052553256,
0.0002002889362641712
],
[
0.00017920589034162686,
-0.0010479816485401308,
-0.0027927322537887383
],
[
0.00012521272395462306,
-0.002046083895751315,
0.00015478041030941086
],
[
-0.0012058473826430847,
-0.0015748006862876104,
0.00019488961962547082
],
[
-0.00028950621596079176,
-0.0015102659969393345,
0.0014218200481910996
],
[
-0.001793087344680783,
0.0003643253179542113,
-0.0019247278265386207
],
[
0.0029945638519496814,
-0.0015940839599972547,
0.00019823205373514248
],
[
-0.0005641000335861253,
-0.0004404299715282738,
0.0029989347273238673
],
[
-0.0009214833730048647,
-0.0007926711046244414,
0.0017090122713067342
],
[
0.00680982383298182,
0,
0.0022078062845961974
],
[
-0.005069444103107399,
0,
-0.0026194399007180695
],
[
-0.0023672146805959232,
0.000002056882529028716,
-0.003446563787703742
],
[
-0.0003905505701993274,
0.000005142206322571789,
0.002498340941821504
],
[
0.003727328252916161,
-0.000002313992845157305,
-0.0013392876367138225
],
[
-0.0024248073914087272,
0.0000066848682193433255,
-0.0016267369701455853
],
[
-0.003203594538962225,
0.000002056882529028716,
-0.002844154317014456
],
[
-0.002661605992563158,
-0.000006170647587086146,
0.0024728870205247733
]
] |
[
[
0.00002323737137053758,
0,
-0.000017468286619071412
],
[
0,
-0.000004425811218394085,
0
],
[
-0.000017468286619071412,
0,
0.000030052879957920837
]
] | false
| null | null | null | null | null | 0.007953
| 0.003278
| null |
CO_6913133686607568807397864
|
6913133686607568807397864448966465894921791153969315472516286115730800361421040242202929012165697076493784656873127430361867954500001070085862675452732042
|
12743995639370534549620009203908498988552730481916198403459498575388450360242528914290796822296735075516296184977966441573522381405417602210810814467124068
|
[
[
8.311067259782922,
0,
0
],
[
0,
7.4160234933751195,
0
],
[
0,
0,
8.311067259782922
]
] |
[
[
6.211211356762678,
0.0035227891439170225,
2.0761679318262933
],
[
2.0651314993906826,
0.02122074357763509,
6.303295879301056
],
[
2.1138447340560176,
0.014662338705127844,
2.067698713267624
],
[
6.262316516585379,
-0.035464529332820335,
6.174353801365952
],
[
6.211213102086803,
3.704486799480806,
2.076171181453592
],
[
2.0651308095721,
3.6867919820250257,
6.3032951479271375
],
[
2.1138435705066017,
3.6933499122720295,
2.067698862866835
],
[
6.262317829734007,
3.743476164780028,
6.1743531946580426
],
[
1.4886585539879698,
1.8540060809924375,
2.3716061770181347
],
[
5.715271747200931,
1.8540063405532599,
6.377550577825282
],
[
6.861468760504058,
5.562017671943504,
5.893714948977598
],
[
2.61095342820493,
5.562017449462799,
1.7867300278639973
],
[
1.78205235143351,
5.562017931504327,
6.79459689938164
],
[
2.3624954105555482,
1.8540065704499882,
5.685146280950638
],
[
6.411721613974552,
1.8540048276844672,
1.3336467108925398
],
[
8.137612360575577,
4.139790225279586,
1.6962611435566521
],
[
3.9558000751592823,
4.0542159292589925,
5.938474542458916
],
[
0.1796670230528043,
3.3196192155067794,
6.651446819256054
],
[
4.294173817412401,
3.533112752909399,
2.680957206980324
],
[
6.68011391760107,
3.42060698958805,
4.246979596510135
],
[
2.521057301097793,
3.3385851468053476,
0.19115428102085488
],
[
1.6924459730642503,
4.08294509998273,
3.9934290970633306
],
[
5.846702449560968,
4.092748059629731,
8.10660221445975
],
[
0.17966829464609504,
0.388393428519623,
6.651446004771462
],
[
4.294172803462195,
0.17489889736985584,
2.6809568911597683
],
[
8.13761277612894,
6.984244896126718,
1.6962616837760238
],
[
3.9558006818671925,
7.06982040095914,
5.9384750993004225
],
[
1.6924468457263127,
7.041091156075168,
3.9934295458609625
],
[
5.84670174312025,
7.031287254593184,
8.10660376031826
],
[
6.680111814901053,
0.28740457911494577,
4.24698125041252
],
[
2.5210569104776317,
0.36942731923649075,
0.1911541979101823
],
[
4.397249701468639,
1.8540054728785111,
4.329870831999104
],
[
0.21436929431025242,
1.8540053171420179,
0.26158150036206745
],
[
3.6822227044460676,
5.562017353054494,
4.042183779021091
],
[
8.027457682891095,
5.562016678196356,
8.106295037413828
],
[
8.199603597316091,
5.562018472874041,
3.7958237739464997
],
[
3.927991925615564,
5.5620170712456005,
8.031468238263708
],
[
0.21422878740715856,
1.8540054061342999,
4.467933358790153
],
[
4.452330651469604,
1.854007089571633,
0.03934500796117534
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4396411653659763234726589
|
4396411653659763234726589927031151174894171328857855083146029788185322103209875947539552268088956545275099818815945897434673625904718708066641682075079859
| 2025-04-16T21:51:46
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,111.976968
|
[
[
-0.0003188167919994509,
-0.005215225652352308,
0.004196297469534708
],
[
-0.001692300100758376,
0.0008188963568695575,
0.00356534875375515
],
[
0.0005152490735216934,
0.00038386570197998407,
0.0009027143199274776
],
[
-0.001799772212900126,
0.00018949030298677044,
0.0025186526567956623
],
[
-0.0013907096999395405,
0.008184592693321389,
-0.00007121955756761928
],
[
-0.0024746867927376735,
-0.000030853237935430735,
0.0018020862057452837
],
[
0.0007939566562050844,
0.00016249371979326852,
0.0013948234649975978
],
[
-0.00301847511134964,
-0.0019730645659707955,
-0.00021365867270285786
],
[
0.0029081747857304754,
-0.0002992764079736782,
-0.0027865616062016526
],
[
0.0012094469270688846,
-0.0007057678177729781,
0.0009315106753338795
],
[
-0.0009469372943015948,
0.000014141067387072421,
0.0013506004906234804
],
[
-0.002474429682421545,
0.0005425027670313238,
-0.0032128505103428536
],
[
-0.00016146527852875416,
-0.0009273969102758221,
-0.0020525116536545297
],
[
-0.0015460043308812084,
0.0013562569175783095,
-0.004093453343083273
],
[
0.0030081906987044966,
0.0012559838942881596,
-0.002314249955473434
],
[
0.0019820634270352956,
-0.0020563683083964584,
-0.0014326186814685004
],
[
-0.0012549554530236454,
-0.0006936836329149343,
-0.0009363957713403229
],
[
0.00030570416587689285,
-0.00033244363875426614,
-0.0028184432854015977
],
[
0.0018529940483387444,
-0.0028719222311563443,
0.0004026347550573711
],
[
0.0006286347229344012,
-0.0037692372344451212,
0.0020465981163835722
],
[
-0.0025027118171956895,
0.0013919952515201834,
-0.003931216733606133
],
[
0.002754422816685579,
-0.002786818716517781,
0.002105990599409276
],
[
0.0014027938847975842,
0.0020111168927578267,
0.00011235720814819358
],
[
-0.000023397038767701638,
0.0003823230400832125,
0.00013344025407073794
],
[
0.002284682269118646,
0.002679603714692159,
0.002339703876770164
],
[
0.001459101044029745,
0.0006371193633666446,
0.00012187028984495142
],
[
-0.00222374712419617,
0.0005088213156184785,
0.004176499975192807
],
[
0.0028708937898918297,
0.0014552443892878165,
0.0012611261006107313
],
[
0.0013436585120880085,
0.0031061497291494894,
-0.0040230051164640394
],
[
0.0027703636562855516,
-0.0014871260684877615,
0.002191608334680097
],
[
-0.0002519681098060176,
-0.0016725026064164743,
-0.0018540224896032584
],
[
-0.00340131237206511,
0.00008613195590307747,
0.000010284412645143578
],
[
0.0009577359275789956,
-0.0006998542805020206,
0.0007512763437277384
],
[
0.0005679566883280541,
0.0014650145813007026,
0.0005425027670313238
],
[
-0.0002026029291093285,
-0.0013917381412040547,
0.0024302067080474274
],
[
-0.0044323247397407535,
-0.00015709440315456814,
-0.0014177062831330423
],
[
0.003921960762225504,
0.0009775334219208971,
-0.00008947439001274914
],
[
-0.0012755242783139323,
-0.0029585684076916786,
-0.004151046053896077
],
[
-0.002145842698409208,
0.002420179405718412,
0.00011004321530303628
]
] |
[
[
0.000019781765822574832,
-9.719248771716132e-7,
-0.00001427629277128492
],
[
-9.719248771716132e-7,
-0.000007884855179837397,
-6.171952197605114e-7
],
[
-0.00001427629277128492,
-6.171952197605114e-7,
0.000026224206547317327
]
] | false
| null | null | null | null | null | 0.008302
| 0.003427
| null |
CO_1233673146253018496003834
|
1233673146253018496003834721687591957716010003542531054569211701963344706912529558332543880535367698594596901920221752642425132136406320766681560131186278
|
9933424896728835536698987399252180524077643736617089982353058241279026793827509548685950962212666489533471636145609725956900009449773999359302758444754959
|
[
[
8.231153563663412,
0,
0
],
[
0,
7.461886413910556,
0
],
[
0,
0,
8.231153563663412
]
] |
[
[
6.175439843234434,
-0.0032492336676188684,
2.043170594759454
],
[
2.0488392502891384,
0.020272423161766546,
6.2111058184900045
],
[
2.0806106470049084,
0.004057064952675239,
2.0604658699339624
],
[
6.18819791724812,
-0.01907240258868145,
6.132213215953342
],
[
6.179644135389375,
3.7192275528009353,
2.0382873312093537
],
[
2.0478902229767084,
3.7153372833952703,
6.225227341935744
],
[
2.079980214722314,
3.715283304108952,
2.0521301642577336
],
[
6.166255834871933,
3.771424963029182,
6.1385605712501174
],
[
1.4961047935980307,
1.8710258884773792,
2.372077144603414
],
[
5.618626356083317,
1.8231771835704091,
6.346128336332616
],
[
6.7919524549620816,
5.6561108419418895,
5.849586960819903
],
[
2.583922582574873,
5.57305972529395,
1.7791645342027458
],
[
1.7497782047747363,
5.600132210316031,
6.698680504556605
],
[
2.3472060309250597,
1.869204994183338,
5.626581667228755
],
[
6.416241310619054,
1.846091487617021,
1.3354081718911617
],
[
8.056437460121533,
4.141811103979077,
1.6858167666417947
],
[
3.971727825168554,
4.088690770329726,
5.919822595756748
],
[
0.1232189119338605,
3.3529157734564228,
6.514611645773018
],
[
4.283798710990694,
3.4685370990271673,
2.529205050908914
],
[
6.602575251164905,
3.490854437236893,
3.9728524559111107
],
[
2.417561560844712,
3.3484338883864306,
0.16821602742188227
],
[
1.7230642675119343,
4.120896354172914,
3.972983956820444
],
[
5.751909952192914,
4.164492179303935,
8.341590794635167
],
[
0.17494136552145553,
0.40895120703197596,
6.564907689834951
],
[
4.244997826820019,
0.16950698013825174,
2.6091012697684413
],
[
8.098871345002909,
6.992359926369684,
1.7108836500765074
],
[
3.9257429300971247,
7.0885347327526125,
5.835950235856757
],
[
1.7042345983081622,
7.085245503373816,
3.9772404344889782
],
[
5.789492905495388,
7.072348102806215,
8.056889136442186
],
[
6.586787487072121,
0.3247954551049796,
4.204415712787014
],
[
2.4746023438351687,
0.36699857883193526,
0.18380080303663335
],
[
4.356839218509352,
1.832730241266159,
4.275597650524459
],
[
0.2474373493072638,
1.8664816668082853,
0.21558495804042718
],
[
3.6911453901584337,
5.5920249602699545,
4.007436544804581
],
[
7.951521226015685,
5.606963440475897,
8.034616655561955
],
[
8.123546763005287,
5.599855978742875,
3.8189833373818476
],
[
3.8914889433861717,
5.614057537970353,
7.988340657513592
],
[
0.18088339412329635,
1.8773862512188682,
4.397357055464178
],
[
4.391492358550067,
1.8805934520803174,
0.12103591123493421
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4397597715325104851842072
|
4397597715325104851842072984811324099060757316693174611470689021355127637707430796903022895797860128716254650144044037244056534951550536203271230579859382
| 2025-04-16T20:58:52
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.278494
|
[
[
0.014160093550465935,
0.020722063038699792,
0.017475273966627968
],
[
0.010559777793717298,
0.009748851856647726,
0.0029094603373111183
],
[
0.006662499621840139,
0.009446233014564376,
-0.0005427598773474524
],
[
0.0013583138001073381,
0.00037512395123161197,
-0.00018897608235451325
],
[
0.011380731033115883,
-0.026651541149257326,
0.005461280224887369
],
[
0.019782067722933675,
-0.01929252968102484,
-0.007064363045949123
],
[
0.015499638297495887,
0.024303609742371043,
-0.018833844877051434
],
[
0.00709598761483294,
0.029947438291709715,
-0.011914492049398836
],
[
-0.007972219572199174,
-0.038093464437611815,
0.007703796402160926
],
[
-0.01297275811058411,
-0.005667225588106369,
-0.005394431542693936
],
[
0.014192746560614266,
-0.010375429697053098,
0.0071242697496070855
],
[
0.004209667205973396,
0.009741395657479997,
-0.027204328328933793
],
[
-0.017850140807543453,
0.025712831385071848,
0.010717643527820252
],
[
0.014479938783729902,
-0.00010053013360627848,
-0.021318558972118123
],
[
-0.01681887132955168,
-0.007691969327619012,
0.023281853346076034
],
[
0.007992017066541074,
-0.03379380862099341,
0.00545022448129384
],
[
0.011540396539431737,
0.011928890227102036,
0.021666172119523975
],
[
-0.02083956245317056,
-0.0014238769307201285,
-0.01187181173692149
],
[
-0.017040243311738396,
-0.006090429168454027,
-0.018110850668097842
],
[
-0.01734234793318949,
0.0002959339738640065,
-0.021003084614228347
],
[
0.013102855930545177,
0.0007489623508825812,
-0.0319248737330547
],
[
-0.010801204380562044,
0.0016053968139069128,
0.02091335311389947
],
[
0.006841705512181766,
-0.007624606424793321,
-0.014121527003046648
],
[
-0.00017432079433518367,
-0.016600841781474633,
0.009191436691280945
],
[
-0.0001318975921739664,
-0.011431895986025472,
0.024814487940518555
],
[
-0.004788422527578851,
0.011357848214980438,
-0.00878931615685583
],
[
-0.010931816421155366,
0.018872668534786852,
0.025667322859117082
],
[
-0.012997183590616327,
0.018841558186535292,
-0.007877860086179982
],
[
-0.02026826333073283,
-0.022530319892032163,
0.011425468228122258
],
[
0.013315743272299646,
0.0011222865299012929,
-0.036157423757163534
],
[
0.004719774073172517,
-0.008256069361205137,
0.017064411681454485
],
[
-0.011966942553889068,
-0.001395851906262112,
0.00969691557278975
],
[
0.004721316735069288,
-0.0015182364167393209,
0.003454791317819857
],
[
-0.017232818938518704,
0.01866698028188398,
0.0013230896867977213
],
[
0.02531970971171123,
0.0016933285420228901,
-0.022154424609852168
],
[
0.0073065609637422545,
0.02355953248749491,
0.03347370627741331
],
[
-0.02011991067832664,
-0.013332969663480262,
-0.00232402014748632
],
[
0.025141018042001865,
0.010905334058594122,
0.020184445367674917
],
[
-0.019133378395341242,
-0.017724413862956572,
-0.012202198493146726
]
] |
[
[
0.0000520604454402448,
0.0000015512975486459652,
-0.0000021816733534152897
],
[
0.0000015512975486459652,
0.00004593720410028096,
-1.512901931446379e-7
],
[
-0.0000021816733534152897,
-1.512901931446379e-7,
0.00005250629305489075
]
] | false
| null | null | null | null | null | 0.04158
| 0.025878
| null |
CO_1166842630861411854718481
|
11668426308614118547184814006317593918803623589759093610917778969734185194053807949733239331713796817116877908193225355532339985703130667543454449758655104
|
4932926111567015764268340060900344674963737645358402269209186198840968785110909533336734228276468921519652309667496735500250782330901324005107339854030450
|
[
[
7.911497191653746,
0,
0
],
[
0,
7.707902722923728,
0
],
[
0,
0,
7.911497191653746
]
] |
[
[
5.955458950360659,
0.017367662236567986,
1.9665208959570566
],
[
1.9680748326779554,
0.020685351681887877,
5.94493020331405
],
[
1.980830223140171,
-0.006585647502271479,
1.9788357267866579
],
[
5.922692748972186,
-0.008320480583925368,
5.939162262994498
],
[
5.961402676236313,
3.8255264892400827,
1.960032123305378
],
[
1.9673394827484827,
3.8413006890388384,
5.938776284781008
],
[
1.9861873510565498,
3.865955949770752,
1.9802150251185477
],
[
5.923532119266735,
3.8707272186352686,
5.9293979880985255
],
[
1.530419969549418,
1.999287555115706,
2.248681887883795
],
[
5.498636246331635,
1.9980547608621044,
6.162389056625124
],
[
6.332458556005509,
5.717258393694761,
5.636973070670676
],
[
2.4773662458876475,
5.713853327464174,
1.7574648438132388
],
[
1.7022441440689453,
5.73839533598138,
6.285319086713619
],
[
2.2034388835837158,
1.97012438143161,
5.494326458236482
],
[
6.248348794832473,
1.9276270755900462,
1.4210197626487384
],
[
7.8720315502663745,
4.327330912262567,
1.7973828646100285
],
[
3.9159235905025653,
4.211056883663251,
5.695078389317516
],
[
0.01596765610945688,
3.497441953041262,
6.1516519761229675
],
[
4.006901947395954,
3.53268293905673,
2.231391714257792
],
[
6.170924098467938,
3.574943835813879,
3.9249013439052303
],
[
2.2128421647743304,
3.5071838171347114,
0.006185833512713039
],
[
1.7881047907739687,
4.233127892725542,
3.962329228872444
],
[
5.685094364675547,
4.285686516688906,
7.934409338476116
],
[
-0.01048597749278979,
0.3215740253322923,
6.153417173553376
],
[
4.042742216398724,
0.31079647347367234,
2.2493506309184106
],
[
7.826627325476525,
7.223853677352677,
1.7921468142466705
],
[
3.9425018539200725,
7.390320936435649,
5.704013515573312
],
[
1.7916039747783623,
7.352617922964036,
3.9196983161311505
],
[
5.665811229526486,
7.253372000362635,
7.987665455237777
],
[
6.194620915493273,
0.27904631952238934,
3.8901334467007995
],
[
2.204925683339446,
0.3282348942572368,
0.052355566859330564
],
[
4.107691795000555,
1.9275957429654775,
4.055290475952966
],
[
0.18868192944352552,
1.9323229997054467,
0.07459750702010318
],
[
3.7156703052665274,
5.783671872599846,
3.9199343635613606
],
[
7.721908185322706,
5.780265711847071,
7.801186743266675
],
[
7.900810705176132,
5.78611345869797,
3.8498091547002247
],
[
3.812480733075704,
5.772928836729619,
7.7139562366459105
],
[
0.06712346024266753,
1.9334508894029896,
4.10443058092019
],
[
4.095272603611498,
1.9244451916828016,
0.1832182178369807
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4397714606694303485277248
|
4397714606694303485277248202394612834869809494475280562097527986806381623363007758688453309721617631935871600706237463286504981464678689419951664104814913
| 2025-04-16T17:07:30
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.807299
|
[
[
0.0016406209272165294,
-0.00020877357669641465,
-0.0042801154325926285
],
[
0.0018828188450096606,
0.0035506934657358203,
0.008764376456191358
],
[
0.004220208728934667,
0.003529096199181019,
0.0003756381718638692
],
[
-0.0023772419829249385,
-0.0019838631992481963,
0.009881777890086207
],
[
0.0015449758896166942,
-0.0017349804132357216,
0.0011850214470366688
],
[
-0.003960270199328663,
-0.004675808209114528,
-0.0016917858801261188
],
[
-0.010193652703550186,
0.004698691027249973,
-0.0006278633919860155
],
[
-0.003326236159755562,
0.008028783841747463,
0.005159175603436276
],
[
0.000021340156238672925,
0.009164182997771313,
-0.018644097463748534
],
[
-0.006731405186562601,
-0.009701800668796194,
0.0023096219697831192
],
[
-0.011161415933458197,
-0.0005738702255990117,
-0.010659793706691317
],
[
0.01132828052862565,
-0.00207976534716416,
0.0065848523063693045
],
[
0.004048716148076898,
0.001906987214725748,
-0.009165468549351958
],
[
-0.013603449716047539,
-0.006209985465453821,
-0.003898049502825545
],
[
-0.0033028391209878605,
-0.01336485134268021,
-0.007421746385367863
],
[
0.005989641924531619,
0.0005615289304248394,
0.009378613001422557
],
[
0.0025078540235182615,
-0.0008507780360695026,
-0.0011832216748237688
],
[
-0.013556655638512138,
0.00042500335256055835,
-0.00405025880997367
],
[
0.007417375509993678,
-0.007729764544089915,
0.008219559696314877
],
[
-0.00391167634958036,
0.008083291228766725,
0.008169166074353673
],
[
-0.005397516866487478,
-0.0013917381412040547,
-0.011776680919953913
],
[
0.0022103773877574836,
-0.00124312837848173,
0.014095301750801531
],
[
-0.0031272327750720337,
0.005142463432887918,
-0.005093098252191229
],
[
0.00870189864937211,
-0.0038335148134772683,
0.01496536306058068
],
[
0.0039409869256190186,
-0.0017426937227195795,
-0.005618374628041936
],
[
0.015829253722772735,
-0.0018555651515000302,
0.008955923641707155
],
[
-0.004151817384844463,
-0.000599324146895742,
0.0015298063809651072
],
[
-0.0040718560765284715,
-0.000006427757903214736,
-0.0012307870833075578
],
[
0.0014177062831330423,
-0.009369614140358059,
-0.010434565069762675
],
[
0.01257680822374608,
0.00402840443310274,
-0.003732470459238733
],
[
0.00032447321895427987,
0.012377547728746425,
0.00444749424839234
],
[
-0.004870183608107742,
0.02052383098496465,
-0.002473144130840902
],
[
-0.001528777939700593,
-0.007601980716974005,
-0.0028508391852338
],
[
0.004134333883347718,
-0.0012924935591784193,
0.003507241822310089
],
[
0.00432562395854739,
-0.013930236927846977,
-0.0019100725385192909
],
[
0.012942161982964807,
-0.00648920726876947,
0.007928767928773442
],
[
0.0012626687625075029,
-0.003979810583354436,
-0.008594683647546487
],
[
0.001963808594590166,
0.011527541023625307,
0.008655104571836705
],
[
-0.014960220854258108,
0.00890218758563628,
-0.008776203530733271
]
] |
[
[
-0.00001798806012354939,
3.5988727763194163e-7,
-0.000003526093024314231
],
[
3.5988727763194163e-7,
-0.000016765704131210325,
-8.103194435852953e-7
],
[
-0.000003526093024314231,
-8.103194435852953e-7,
-0.000012870554726649326
]
] | false
| null | null | null | null | null | 0.021238
| 0.011666
| null |
CO_6690562078800402514747685
|
6690562078800402514747685880828798128082326177455534538986223287017078347888593729934320724195261315205499204696271265840311159136263296008702513414349202
|
7315624481128040546396423681105529025747698960765500556794868751112817065747232603098545280369068776644830059793421335104773507780519667506846828511756363
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.904095945720196,
-0.011336989640005289,
1.939914207814178
],
[
1.9360664414606452,
-0.01050710796028586,
5.864242053773357
],
[
1.9860865660771934,
-0.010473564079960163,
1.9664699465788156
],
[
5.826978465724223,
0.0022892626446028505,
5.876793567330295
],
[
5.89118862768593,
3.8927183874668922,
1.9605209351890773
],
[
1.9279200758485386,
3.927307483566252,
5.907804740633991
],
[
1.9776148451823323,
3.8922733522393966,
1.9327918138433395
],
[
5.851615834746503,
3.902989643672762,
5.84828780356495
],
[
1.5732482333759323,
1.896859308840051,
2.282744477557329
],
[
5.330884931814094,
1.8483469844707505,
6.028532077114805
],
[
6.345260730263206,
5.972883519568837,
5.523134951567128
],
[
2.4448347737067695,
5.889826275992998,
1.6886750840208689
],
[
5.6775461300074,
6.01416459250905,
2.6194213002689883
],
[
1.6271960848081,
5.787898498856486,
6.329551107380335
],
[
2.140772296321517,
2.0422633459053783,
5.462146569700869
],
[
6.244911971482315,
1.8106212432310498,
1.4783901190969257
],
[
7.801551477092925,
4.258436611486296,
1.603397031921288
],
[
3.8199387656943626,
4.282173541219899,
5.568980631009867
],
[
0.03841205053323522,
3.55994138426956,
6.1848005154555485
],
[
3.9866328500589927,
3.544069368027827,
2.2737081856780064
],
[
6.2239695824614785,
3.4829958777845667,
3.8550331775566407
],
[
2.297255633298858,
3.478261910949069,
0.08267783341783994
],
[
1.639950083942633,
4.169555938249303,
3.8243190875211908
],
[
5.540115585544357,
4.257796666279766,
7.878481100908284
],
[
-0.13046883107992502,
0.47866317410193077,
6.0166412437284915
],
[
4.085084494013696,
0.44602227351912194,
2.379187876523552
],
[
7.76000487463532,
7.369404959928455,
1.7089628310215488
],
[
3.976601751353369,
7.417736889472142,
5.490169351913097
],
[
1.6898635580623453,
7.41700947136737,
3.845918186100089
],
[
5.491038234716882,
7.2986586088643035,
7.830823553419945
],
[
2.2528432196863744,
0.38844705218204784,
0.07264071222491449
],
[
3.927011627631171,
2.046155940547654,
4.063877076393694
],
[
0.2605788738494123,
1.9448138288038885,
0.10025474062737894
],
[
3.741403487244492,
5.861293460055682,
3.7847578070087233
],
[
7.567108028781928,
5.829563989498419,
7.7041506749406485
],
[
7.783113166241334,
5.78951070988732,
3.711830920910635
],
[
3.7627371813082435,
5.820096913328431,
7.615470724168975
],
[
0.17510145314225686,
2.026983293791066,
4.097168133141057
],
[
4.091623818801106,
1.9209117677626069,
0.23000427996975892
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4403885712217077949351753
|
4403885712217077949351753314484512218025899762036043478076317106498858128086402253269716198641525006501364761633131634751614918360883128305497570743542826
| 2025-04-16T21:43:25
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.314779
|
[
[
-0.040161659820550186,
-0.31734843498404053,
0.01827514416010401
],
[
-0.00073276440096648,
-0.006414902387408307,
-0.021066590862312107
],
[
-0.00688644270718814,
0.003976982369877022,
0.04756206604967937
],
[
-0.07370041500794404,
-0.013772114083427895,
-0.05434463618915156
],
[
-0.040120522169969614,
0.3173651471545889,
0.018257403548291137
],
[
-0.0007145095685213501,
0.006451412052298567,
-0.021098986762144306
],
[
-0.006904440429317141,
-0.003994980092006023,
0.04763045739376958
],
[
-0.07370067211826017,
0.013730205101898933,
-0.054329209570183855
],
[
-0.014146209593394993,
0.000030853237935430735,
0.010022417233008545
],
[
0.014373495112852666,
0.00009795903044499258,
-0.14351512180823672
],
[
0.009980765361795716,
-0.00009975880265789271,
0.1919513629327533
],
[
-0.07088942792171017,
-0.00001851194276125844,
-0.09231725877818295
],
[
-0.032082739467157645,
0.0000025711031612858945,
-0.15537664913251306
],
[
-0.046322537215623454,
0.0000025711031612858945,
-0.048879756419838404
],
[
-0.02145637010156305,
-0.000010798633277400758,
-0.13757227396124047
],
[
0.012331524982159408,
-0.011123877827303424,
0.040789523212536205
],
[
0.06944781037917717,
-0.1624464114951009,
0.21543967586268056
],
[
-0.08805205574392577,
-0.03686910511220747,
-0.05508794211307932
],
[
0.11017125624046832,
-0.0985670963426367,
0.019559410189166314
],
[
0.10462178717714885,
-0.04229773232694651,
-0.07599795279286911
],
[
-0.02441082474419667,
-0.004805134698127208,
-0.009085250130719836
],
[
0.10520902713918655,
-0.15353162550397428,
-0.0077025108505802825
],
[
-0.01881816114776759,
0.030359586128463848,
0.09503054394428795
],
[
-0.08801271786555809,
0.03688324617959454,
-0.05507765770043418
],
[
0.1102062232434618,
0.09857532387275281,
0.019559667299482445
],
[
0.012350808255869051,
0.011118478510664723,
0.040786694999058785
],
[
0.06942929843641592,
0.16244255484035894,
0.21543839031109993
],
[
0.10521468356614137,
0.1535424241372517,
-0.007689912445089983
],
[
-0.018825103126303065,
-0.030368070768896086,
0.09507245292581692
],
[
0.10462435828031014,
0.04230441719516585,
-0.07604474687040451
],
[
-0.02441956649494504,
0.004807191580656237,
-0.009078308152184366
],
[
-0.010322979192562866,
-0.00007713309483857683,
-0.11925033572360108
],
[
0.04985549006954639,
-0.000035481223625745344,
-0.07659059207154552
],
[
0.24424194480635356,
0.000044222974374117386,
-0.139936660428359
],
[
-0.11500493018368581,
0.00005707849018054686,
0.17606374516821938
],
[
-0.390129937722141,
0.000025711031612858945,
-0.05305574217439895
],
[
0.13888636478697372,
0.000056307159232161095,
0.24832768483995296
],
[
-0.15848742684735287,
-0.00004473719500637457,
-0.0768099071712032
],
[
0.10335680442179618,
-0.00004807962911604624,
-0.009858637961634633
]
] |
[
[
0.000023629923576234845,
0,
-0.000008676836418193039
],
[
0,
0.000017338199975723557,
0
],
[
-0.000008676836418193039,
0,
0.00003260876731180374
]
] | false
| null | null | null | null | null | 0.393721
| 0.141739
| null |
CO_1233434989251205729357900
|
12334349892512057293579004967748894980490988551126882265564155219353229704364070565718108918813768028076583557382000710902760907158357989519963736319776974
|
2967413149854612148749919837065321430508232925137261702096249836981272264563836646711468945437985948299539528906492992396781674292932450761491498282498419
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.011173864600776,
0.03413139576181446,
1.9912857560720536
],
[
1.9953129396834273,
0.01955843512149792,
6.011235949871963
],
[
2.0044125754588844,
-0.007242630698575199,
1.9888793664427056
],
[
5.995341337289796,
-0.015501833647931772,
5.996020862940405
],
[
6.011172138456025,
3.7828659587030367,
1.9912876180707906
],
[
1.9953145459570156,
3.7974333236308495,
6.011234703211865
],
[
2.004412967038018,
3.8242366109411523,
1.9888806690426803
],
[
5.995340602079994,
3.832495409289196,
5.996020199653302
],
[
1.5239252878168652,
1.9084943563957582,
2.3051674062816176
],
[
5.521172019138596,
1.9084959900689857,
6.2580088880533085
],
[
6.4658754745079,
5.72549057339654,
5.676493584612243
],
[
2.5049273536948458,
5.725491916978259,
1.7200436771511092
],
[
1.7076170252292109,
5.725489535174301,
6.432368599461581
],
[
2.2852019130533425,
1.9084956465395686,
5.50938144356631
],
[
6.3107086786889175,
1.908499455899104,
1.4538573803111363
],
[
7.873422333042188,
4.278676553759871,
1.7227943767185572
],
[
3.8809179366921773,
4.196934385508011,
5.673272382737367
],
[
0.10251341130640006,
3.444857013631975,
6.288568314996123
],
[
4.100283532092815,
3.525190680738194,
2.3371517177685446
],
[
6.289526796826592,
3.529886078979662,
3.9741309360159756
],
[
2.3068807567845457,
3.451636665918268,
0.1088020043707957
],
[
1.706011854455471,
4.221306759421802,
3.8978543815203723
],
[
5.674678303663442,
4.225072735008588,
8.005306560801598
],
[
0.10251223656899955,
0.3721336916301602,
6.28856846683293
],
[
4.1002819258192265,
0.29180215440632673,
2.3371518935795836
],
[
7.873421102364912,
7.172305921346954,
1.72279332185232
],
[
3.8809165941351482,
7.254045249755633,
5.673272622479693
],
[
1.7060109114689863,
7.2296734712928306,
3.897854549340001
],
[
5.674677864135843,
7.225908923261623,
8.005307495796673
],
[
6.289528083443745,
0.2871074050537575,
3.974130480505555
],
[
2.3068815079771685,
0.3653556806510817,
0.10879955100765315
],
[
4.209891574139984,
1.9084959442650635,
4.140380987629568
],
[
0.2140124689033539,
1.9084961580167008,
0.15045184741237544
],
[
3.6541210963413557,
5.725492039122052,
3.910933691969475
],
[
7.7852180463892315,
5.725491290991322,
7.826807538295787
],
[
7.949616408186019,
5.725493321631875,
3.8040832860344045
],
[
3.8113280913685768,
5.725490443618759,
7.732612354616826
],
[
0.14608975975351707,
1.9084960053369597,
4.214471188003207
],
[
4.160508634576167,
1.9084957381474132,
0.22731824794560523
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4378198401162564063636227
|
4378198401162564063636227095145540416569921711998902838579402287420715023876846782042611725434447140875415497966906526931116880048719874347057768051390944
| 2025-04-16T16:06:22
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.611197
|
[
[
0.013494434942009017,
0.06656380396316279,
0.026250963276728982
],
[
0.0028824637541176165,
0.045302066370909076,
0.013145536243022523
],
[
0.00966786210706722,
-0.036597339508059545,
-0.013612191466795912
],
[
-0.0029955922932141956,
-0.051022770904770184,
0.00152929216033285
],
[
0.019220024571876576,
-0.08471604939215732,
0.020460324736880888
],
[
0.002765992780911365,
-0.042230626534436946,
0.008852822404939592
],
[
0.020165933424913657,
0.05377719372145577,
-0.01116810080167754
],
[
-0.00095876436884351,
0.07280952776255847,
-0.013175361039693438
],
[
-0.03459650702794687,
0.12766504214985755,
-0.03801016069518615
],
[
-0.0212149435147183,
0.15587621447675093,
0.029415991268271924
],
[
-0.011490517138102792,
-0.1614601363224316,
-0.04045887934599484
],
[
0.02957668521585229,
-0.13115917134604507,
0.05779788484507466
],
[
0.008944867898113627,
-0.046897435882486974,
0.010064583324853634
],
[
-0.05423125053973886,
0.0456908171688955,
-0.0037242429291226183
],
[
0.003413653667239282,
0.005475164181958312,
-0.030783046819127635
],
[
0.013821222153808455,
-0.021408033362130874,
0.012441311087146316
],
[
-0.02189551452151068,
0.030875092312301664,
-0.016294880505281613
],
[
0.019552468210630843,
-0.0029423704577755776,
0.014469911481400886
],
[
-0.028662400931699028,
-0.04789091014400784,
-0.054416627077667576
],
[
-0.03407560152747035,
-0.013907096999395404,
0.015924384539740318
],
[
-0.024891621035357133,
-0.018832302215154664,
-0.015704555219450373
],
[
0.019811121188656203,
0.004320995972857074,
0.02048809265102278
],
[
0.054375232316770876,
-0.03352307145811,
-0.01922670944009592
],
[
0.009750908739176755,
-0.013340682972964124,
0.013944892215866308
],
[
0.012768869629894137,
0.04390801423685986,
-0.0457070151188116
],
[
-0.032534225182279455,
0.012942419093280935,
0.008971607370991
],
[
-0.011451950590683503,
-0.014267051441975428,
-0.012043304317779259
],
[
0.019953046083159186,
0.003280727633800802,
0.010928216876729567
],
[
0.044220403270956096,
0.017189624405409106,
0.03650298002204036
],
[
-0.020279061964010234,
0.015588084246244121,
-0.03061335401048276
],
[
-0.025836758557445827,
0.012868885542868158,
-0.007778101283522089
],
[
-0.03506599046519767,
-0.005262276840203841,
0.010197509358292113
],
[
0.011187898296019442,
0.0010914332919658622,
-0.017784320566614532
],
[
-0.002471858579260259,
0.005100040230726701,
0.059946812867277405
],
[
-0.005743330241680431,
0.003990352106315709,
0.02854464440691213
],
[
0.0840025682649005,
0.002433549142157099,
0.016430891862513636
],
[
-0.0018823046243774033,
0.0014022796641653269,
-0.023907916965849145
],
[
0.03526910761493925,
-0.002000318259480426,
-0.018957772049425413
],
[
-0.06456682813779203,
-0.0006939407432310629,
-0.0029413420165110634
]
] |
[
[
0.0000354133665741138,
4.4756682138622043e-7,
-0.0000015375438947237252
],
[
4.4756682138622043e-7,
0.00005163350909974194,
-1.3008664334785152e-7
],
[
-0.0000015375438947237252,
-1.3008664334785152e-7,
0.00003652110878376753
]
] | false
| null | null | null | null | null | 0.166848
| 0.057436
| null |
CO_7905072055812915927604492
|
7905072055812915927604492904738024968165799112352283765035495975310755860715427409134072613356076596725031250557461788838865547556481395338040404588634421
|
11220018289475111705083233994191987278506818758478550737771146164538828135053508774968280015176408878901444517598585370365787828241225300042072844699855511
|
[
[
7.751668741060309,
0,
0
],
[
-0.000023255006223180927,
7.90089611599446,
0.000023255006223180927
],
[
0,
0,
7.751668741060309
]
] |
[
[
5.8369244619784775,
0.024421701498123338,
1.9224257874691164
],
[
1.9332811941902461,
0.020070488385538404,
5.815361101601834
],
[
1.9366429390231636,
-0.00928450104382741,
1.9405778872263484
],
[
5.805107724147613,
-0.01050186321648372,
5.818472624469762
],
[
5.8372706586446705,
3.9250384916559318,
1.9221115431814741
],
[
1.933275870203191,
3.9305352319936864,
5.815221027538313
],
[
1.9372802783730905,
3.960568616066259,
1.9407384969049573
],
[
5.805299622425704,
3.9617060527738066,
5.817678282000453
],
[
1.548126561905648,
1.9829224646516372,
2.2168486359079185
],
[
5.421684928992331,
1.9846136514652657,
6.040352232153439
],
[
6.175157007548154,
5.9161850227773956,
5.524212088497417
],
[
2.379784767586768,
5.917857745196802,
1.6983176394598751
],
[
1.6754972670320767,
5.923723449482276,
6.098487977965264
],
[
2.183404009746026,
1.9770805894688477,
5.418709747604128
],
[
6.101171540612818,
1.9755777363159355,
1.467448953722667
],
[
7.697717169637694,
4.4441246248658155,
1.7309137198228723
],
[
3.8659657623349264,
4.2866965597472575,
5.5707472184984566
],
[
-0.006476029329334806,
3.602282460815733,
6.055005120375794
],
[
3.9298499724379847,
3.6642503662869985,
2.2304798942787083
],
[
6.0895650607775185,
3.6713817309230876,
3.8392212626810136
],
[
2.1816281867267384,
3.602364195586053,
0.02651969772204853
],
[
1.726852689565484,
4.320864056108941,
3.8593685288695805
],
[
5.542279994982218,
4.407936355809025,
7.797535455773429
],
[
-0.0069334094583370824,
0.3473397402131804,
6.054949076477401
],
[
3.9323539454154526,
0.28600236575645155,
2.230915028517763
],
[
7.694911950030988,
7.406693175624834,
1.7307898318657315
],
[
3.86640600308059,
7.565492733597479,
5.570994139931682
],
[
1.7268291100848179,
7.530889265788115,
3.859199680925419
],
[
5.541694981898477,
7.442694343560702,
7.800694084892551
],
[
6.090342902244904,
0.2791727600457209,
3.8365198911255463
],
[
2.1816095732921728,
0.3477650691537928,
0.026543241217933593
],
[
4.02326539035132,
1.9748510750983557,
3.955857946513887
],
[
0.17764101580640074,
1.9752669782699017,
0.0715347712795535
],
[
3.6402717918378773,
5.925991780955386,
3.838441228409489
],
[
7.592665332689597,
5.9259780096934564,
7.62896450004601
],
[
7.734094963394165,
5.9258317562054525,
3.7741769406893018
],
[
3.7372242543207483,
5.925810194659952,
7.551809264703197
],
[
0.05942658757636297,
1.97504958511327,
4.030830707364669
],
[
3.9869099777331916,
1.975175264667787,
0.15691417756765721
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4378550559450797556578692
|
4378550559450797556578692531515052336536039663180556717263520288102430440189234179174167463373860241667253725393890492128144458193450411806551460530622338
| 2025-04-16T18:14:17
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.33714
|
[
[
0.000020311714974158565,
-0.000007456199167729094,
-0.000005656426954828968
],
[
-0.000020311714974158565,
0.000007456199167729094,
0.000005656426954828968
],
[
-0.000019283273709644208,
-0.0000066848682193433255,
-2.571103161285895e-7
],
[
0.000019283273709644208,
0.0000066848682193433255,
2.571103161285895e-7
],
[
0.000013369736438686651,
0.0000066848682193433255,
-0.0000069419785354719155
],
[
-0.000013369736438686651,
-0.0000066848682193433255,
0.0000069419785354719155
],
[
-0.000015683729283843956,
0.0000048850960064432,
-7.713309483857683e-7
],
[
0.000015683729283843956,
-0.0000048850960064432,
7.713309483857683e-7
],
[
-0.0017470645980937655,
-0.0008582342352372316,
0.009209177303093818
],
[
-0.001740379729874422,
-0.0008564344630243314,
0.00921611928162929
],
[
0.0017470645980937655,
0.0008582342352372316,
-0.009209177303093818
],
[
0.001740379729874422,
0.0008564344630243314,
-0.00921611928162929
],
[
-0.009215347950680903,
0.0005119066394120216,
0.0017444934949324795
],
[
-0.009229746128384106,
0.0005111353084636358,
0.001760434334532452
],
[
0.009215347950680903,
-0.0005119066394120216,
-0.0017444934949324795
],
[
0.009229746128384106,
-0.0005111353084636358,
-0.001760434334532452
],
[
0.006350881918692288,
-0.0011726801518624965,
0.002904832351620804
],
[
0.006366565647976132,
-0.001176022585972168,
0.0029050894619369323
],
[
-0.006350881918692288,
0.0011726801518624965,
-0.002904832351620804
],
[
-0.006366565647976132,
0.001176022585972168,
-0.0029050894619369323
],
[
-0.002889662842969217,
0.001155453760681881,
-0.006360137890072917
],
[
-0.002899690145298232,
0.001153653988468981,
-0.006369650971769674
],
[
0.002889662842969217,
-0.001155453760681881,
0.006360137890072917
],
[
0.002899690145298232,
-0.001153653988468981,
0.006369650971769674
],
[
-0.006112797765957215,
-0.0010325550295724154,
-0.0028392692210080137
],
[
-0.0061210252960733295,
-0.0010366687946304727,
-0.0028433829860660706
],
[
0.006112797765957215,
0.0010325550295724154,
0.0028392692210080137
],
[
0.0061210252960733295,
0.0010366687946304727,
0.0028433829860660706
],
[
0.0028315559115241556,
0.0010472103175917448,
0.006032065126692837
],
[
0.0028472396408079997,
0.0010418110009530444,
0.006041578208389595
],
[
-0.0028315559115241556,
-0.0010472103175917448,
-0.006032065126692837
],
[
-0.0028472396408079997,
-0.0010418110009530444,
-0.006041578208389595
],
[
-0.0059585315762800605,
-0.0001192991866836655,
0.022936297081199205
],
[
-0.005974472415880033,
-0.0001270124961675232,
0.022931411985192763
],
[
0.0059585315762800605,
0.0001192991866836655,
-0.022936297081199205
],
[
0.005974472415880033,
0.0001270124961675232,
-0.022931411985192763
],
[
-0.022930897764560507,
0.00013986801197395267,
0.0059783290706219615
],
[
-0.022946067273212092,
0.00013601135723202384,
0.005981671504731634
],
[
0.022930897764560507,
-0.00013986801197395267,
-0.0059783290706219615
],
[
0.022946067273212092,
-0.00013601135723202384,
-0.005981671504731634
]
] |
[
[
-0.000019562280428732424,
-2.292275653706635e-9,
-0.0000034911358205952044
],
[
-2.292275653706635e-9,
-5.214927112182594e-8,
-1.7192067402799759e-9
],
[
-0.0000034911358205952044,
-1.7192067402799759e-9,
-0.000019562853497645846
]
] | false
| null | null | null | null | null | 0.023713
| 0.009401
| null |
CO_1053588532262382831863268
|
10535885322623828318632686016925208741866788994992285259687749077213920066457721025736199991695653310197386963807764270555967029191555790108589567580004187
|
3416398966022121467569048136456434061281604587511471782929096108705761133258880324329607198353604566039525348863114914873049020809245644495072464844775910
|
[
[
7.671754606,
0,
0
],
[
0.000090284,
8.029981657,
0.000037562
],
[
0,
0,
7.671754606
]
] |
[
[
5.753816215346338,
5.94218642618e-7,
1.9179390427622645
],
[
1.9179383906536622,
-5.94218642618e-7,
5.753815563237735
],
[
1.9179386131419494,
6.4239853256e-8,
1.9179390734468038
],
[
5.753815992858051,
-6.4239853256e-8,
5.7538155325531966
],
[
5.753861449392316,
4.014990081711706,
1.9179578774582742
],
[
1.9179834406076846,
4.0149915752882945,
5.753834290541726
],
[
1.9179839239207315,
4.014990908799817,
1.9179577470423146
],
[
5.7538609660792694,
4.014990748200184,
5.753834420957687
],
[
1.5238120078944488,
2.0072979329111096,
2.207995778266557
],
[
5.359690415624224,
2.0072976759516963,
6.043872076265502
],
[
6.148033334739073,
6.022683724088891,
5.463796842366965
],
[
2.3121549270092987,
6.022683981048304,
1.6279205443680205
],
[
5.463837711075931,
6.022567995993251,
2.3121163119507817
],
[
1.627959840368257,
6.02256818871281,
6.147992387470946
],
[
2.2080069564431857,
2.0074136610067503,
5.3596754034156975
],
[
6.043885049631743,
2.0074134682871905,
1.5237993278955326
],
[
7.623846126282525,
4.408015558538083,
1.6399682178116795
],
[
3.7879686161518324,
4.408016152756725,
5.475845582188496
],
[
0.04799830340948969,
3.621965857562467,
6.031823950187194
],
[
3.8838762738454595,
3.6219652633438244,
2.1959465858103773
],
[
6.031847024892803,
3.621963103278759,
3.883840249180904
],
[
2.1959697449172766,
3.621963922336888,
0.0479633374442206
],
[
1.6399979801808071,
4.408018312821792,
3.787951918817969
],
[
5.475875145080015,
4.408017493763663,
7.623828830554653
],
[
0.048006365310271,
0.3930515582067993,
6.031819111040192
],
[
3.883884174655284,
0.39305237726492837,
2.195942598234747
],
[
7.623838064392218,
7.636930789371624,
1.6399730569630395
],
[
3.7879607153524804,
7.636929970313494,
5.475849569768484
],
[
1.6400233517986968,
7.636933688195001,
3.787900524008743
],
[
5.475900930992065,
7.636934595582929,
7.623777328348938
],
[
6.031821653285387,
0.39304865938342115,
3.883891643994488
],
[
2.1959439590157004,
0.3930477519954939,
0.0480148396542924
],
[
4.017219231535958,
2.007476664242831,
3.934821157490729
],
[
0.18134330945368354,
2.0074768328724457,
0.09894381613274433
],
[
3.6546256584640413,
6.022504992757169,
3.7369710105092713
],
[
7.490501580546317,
6.022504824127554,
7.572848351867256
],
[
7.572888392237901,
6.022512348220367,
3.654583324356666
],
[
3.7370112963745523,
6.022512283980514,
7.490461225753225
],
[
0.09895649776210012,
2.007469308779633,
4.017208843643334
],
[
3.934833593625448,
2.0074693730194864,
0.18133094224677535
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4380909935307897353031242
|
4380909935307897353031242009108596860492543420452050554129894324045444739660640909365054236839072042662621488159530332775108432659076313431759010344496856
| 2025-04-16T18:26:51
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,124.466895
|
[
[
-0.00769042666572224,
-0.007681942025289996,
-0.022568886439451454
],
[
-0.0050499037190816255,
-0.006955091161594474,
0.012908223421235833
],
[
-0.0032987253559298027,
0.00805655175588935,
0.00035352668467681053
],
[
-0.0024476902095441717,
0.006343682829840688,
0.02258405594810304
],
[
-0.006754802225330302,
0.0032131076206589823,
-0.022357798869909882
],
[
-0.005376176710248805,
0.008384367408953302,
0.01110279478138088
],
[
-0.00333214969702652,
-0.0071450956852135,
0.0005378747813410092
],
[
0.00026919450098663314,
-0.0033483476469426204,
0.018543053109510002
],
[
0.003586174689361566,
0.003999608077696337,
-0.002824356822672555
],
[
0.003899077944090059,
0.045237788791876926,
-0.003115662810846247
],
[
0.0045277126670244605,
-0.04305235110478391,
-0.007836208214967149
],
[
0.0023695286734410803,
-0.004250290635921712,
0.012953731947190593
],
[
0.0008145254814953714,
-0.006314372253802028,
-0.006775885271252846
],
[
-0.0011490260027786662,
0.006237753379595709,
-0.0023448460830927356
],
[
-0.011910635394656907,
0.002096734628028647,
0.003924017644754533
],
[
-0.002976051909188423,
0.0024528324158667437,
0.00246800192451833
],
[
0.00878931615685583,
0.013793968460298824,
-0.008019013649734577
],
[
-0.00633596952035683,
-0.011867955082179561,
-0.01128997109152249
],
[
0.0020525116536545297,
0.005760556632861047,
0.0007929282149405699
],
[
-0.0043449072322570325,
0.00030159040081883544,
0.012578607995958982
],
[
-0.009552676685441614,
-0.0014832694137458327,
0.0036874761539162303
],
[
0.003478959687535944,
0.012785838910758624,
-0.0013462296152492944
],
[
0.004080854937592971,
-0.007939823672366971,
-0.009796160154815388
],
[
0.011560708254405897,
0.0019380975629773073,
-0.009632895104073733
],
[
0.00021802954807704388,
-0.006181960440995805,
0.009679946291925265
],
[
-0.0019111009797838055,
-0.00484678656934004,
-0.0014999815842941908
],
[
-0.008759491360184914,
-0.00214352870556405,
-0.006438813646808266
],
[
0.00033912850697360953,
-0.010268728915859735,
-0.0038088322231289245
],
[
-0.0016434491406939439,
0.004219951618618539,
0.016101533547552914
],
[
0.0030734967190011583,
-0.004306340684837745,
-0.005647170983448339
],
[
-0.0077372207432576424,
-0.00036715353143162576,
0.0065043767774210556
],
[
0.0022479154939122575,
0.00001979749434190139,
-0.00016249371979326852
],
[
-0.004960943549701133,
-0.002967310158440051,
-0.0008309805417276012
],
[
-0.010889650329310276,
0.0057384451456739885,
-0.011809591040418371
],
[
-0.0014225913791394854,
0.0009081136365661779,
0.00720911615392952
],
[
0.023715084228752705,
0.0008248098941405149,
-0.0009371671022887086
],
[
0.011537568325954322,
0.0031058926188333607,
0.0012829804774816614
],
[
0.014181947927336867,
-0.004752427083320847,
-0.003016161118504483
],
[
0.006802110523497963,
0.00045405681828308896,
-0.001152882657520595
]
] |
[
[
0.00004252114030734464,
1.9369729273821065e-7,
-0.000009853919966371396
],
[
1.9369729273821065e-7,
0.000017271723981766066,
-2.0630480883359713e-8
],
[
-0.000009853919966371396,
-2.0630480883359713e-8,
0.000047246666567460876
]
] | false
| null | null | null | null | null | 0.045512
| 0.01416
| null |
CO_5834709236591741272647780
|
5834709236591741272647780564431494119376109629478139694451933703858635165525049180147900661888548807475360075881920415883805463977662988582140482175169798
|
11213029242183040895141889849024263645412941953581032106122980065987417572055514430959594568928448645120839893555837018692876423071210737030011730769635903
|
[
[
8.151239338366693,
0,
0
],
[
0,
7.512809819667798,
0
],
[
0,
0,
8.151239338366693
]
] |
[
[
6.137824891521414,
0.012943940243262763,
2.0267740917349206
],
[
2.0230830719914397,
0.018393717460830145,
6.136621377335583
],
[
2.0534091547581217,
-0.0006359443256152399,
2.0321858381027313
],
[
6.103953997791264,
-0.016844801460309238,
6.101953846682415
],
[
6.138003477024078,
3.7426329076923124,
2.0267844193551623
],
[
2.0230337080860066,
3.7383001575771626,
6.136289589289555
],
[
2.0534113474415037,
3.7572291326864047,
2.032227099676262
],
[
6.104553293209898,
3.7738231114780754,
6.1011243928698216
],
[
1.5219188668639265,
1.8789519328245596,
2.3465298977466915
],
[
5.601784932331835,
1.8869426700409058,
6.300009538201382
],
[
6.621919211393444,
5.626246816983939,
5.8460669379353485
],
[
2.57138203867652,
5.633811164678971,
1.7662180960361618
],
[
1.7433216967503746,
5.633448506323355,
6.578624205243566
],
[
2.2779522740533937,
1.879357872477546,
5.5717920151706295
],
[
6.433266585794233,
1.8786108737971763,
1.3830799565382734
],
[
8.008948092887865,
4.207341913671694,
1.749668422875253
],
[
3.9696435154577148,
4.102842793510228,
5.825289070207321
],
[
0.07667067133402786,
3.3922926827754027,
6.409342918419589
],
[
4.232307413498137,
3.467037695286566,
2.416950761191574
],
[
6.474425290684596,
3.5143106912582485,
3.9956691592230222
],
[
2.362804059017963,
3.3901308191601247,
0.1367887595147032
],
[
1.7597871920626362,
4.143463061156018,
3.956099424324324
],
[
5.756384842656213,
4.166166321662465,
8.210492759380834
],
[
0.0800817286111935,
0.36222379966941476,
6.40966212095208
],
[
4.231957048777655,
0.2892916732445962,
2.4186535469381196
],
[
8.00915144185564,
7.061403543190237,
1.7489212558237803
],
[
3.966296608434142,
7.168552686810634,
5.825576319881605
],
[
1.759193252008246,
7.126219400859433,
3.9556483265880997
],
[
5.755256817097894,
7.102335494777015,
8.215477030304022
],
[
6.475824622093052,
0.24135921033975333,
3.9921163844987197
],
[
2.3631488156857796,
0.3659191179226049,
0.1373083847200454
],
[
4.268677990737508,
1.8781587904662778,
4.222321387243378
],
[
0.250783156957657,
1.8776181085691759,
0.15931463606512553
],
[
3.7045533032133564,
5.635735210299407,
3.993990419632525
],
[
7.896749111875298,
5.634800436450405,
7.992783875532789
],
[
8.067353613834788,
5.634793742536855,
3.861337484840758
],
[
3.874299300343252,
5.635224512026295,
7.928962736379369
],
[
0.13953096684795918,
1.877264563251872,
4.288467349519733
],
[
4.309108186763243,
1.8782729175602482,
0.22456770343311638
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4380900294901747027620771
|
4380900294901747027620771793185007467275744502578195300419574511259371961357985317013728685864049709800212444031586421516393004235841260944493963551080887
| 2025-04-16T16:03:49
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.560791
|
[
[
0.0003021046214510926,
-0.049168748415166934,
-0.28707035282578947
],
[
-0.0034211098664070115,
0.0040080927181285805,
0.1072067742955057
],
[
0.05518024471656949,
-0.0336588257050259,
-0.0662627277829762
],
[
-0.05418419935188733,
0.0013074059575138776,
-0.06442053236791487
],
[
0.044104703628698234,
0.036687585229020686,
-0.09615951534240859
],
[
-0.06243384095518926,
0.008968779157513587,
-0.08356573783779801
],
[
0.013367165335525365,
0.02558736155080109,
-0.012543898103281622
],
[
-0.05548157800707219,
0.008438874795972563,
0.11951695912142642
],
[
-0.08676059062601187,
-0.04023159382653716,
0.059060039386949904
],
[
-0.017901305760453044,
-0.16330850238508005,
0.012080328203301776
],
[
-0.028780928787434303,
0.18421877017518595,
0.1171991096215272
],
[
0.07358163004189262,
0.027194815247237034,
0.033295014607703954
],
[
0.13430131651945257,
0.04014803297379537,
0.014854291404013125
],
[
0.021681084517859436,
0.18132525067747482,
0.01382919257360844
],
[
-0.037647635149444844,
-0.2536321277720019,
0.04328015084487385
],
[
-0.04653516744706179,
-0.017849112366278935,
-0.0464804029497264
],
[
0.058572044006937836,
-0.08661480907676695,
-0.015582170708973166
],
[
0.022846051360238075,
0.05912894495167237,
-0.00861242425935936
],
[
-0.12428378438245047,
0.0020455696751190576,
0.05105979479029271
],
[
0.07367598952791184,
0.0722405426329659,
-0.05671287931101201
],
[
-0.039323223079654857,
0.02586272669937481,
0.038836256140907306
],
[
0.06962264539414462,
0.03351715792083905,
0.04984854809101093
],
[
-0.071324972797232,
0.04409776165016276,
-0.04926285079087
],
[
0.016930971427383743,
-0.06264749962789211,
-0.042533502486836426
],
[
-0.1362278441182041,
-0.03499657067984296,
-0.016170696222591506
],
[
0.12065672915282445,
-0.0012179315675011283,
0.0007121955756761928
],
[
-0.07566319516126968,
-0.03529070488149406,
0.011747113233599124
],
[
0.040209739449666236,
0.0937313655168902,
0.007861147915631621
],
[
0.04791430718277554,
0.03032101958104456,
0.04729389998995726
],
[
0.05317144181665682,
0.08719716394279821,
0.23615145448873523
],
[
-0.009756822276447712,
-0.01880556274227729,
-0.07330137979731247
],
[
-0.09637163135321467,
0.0741732408793045,
0.07970908309586917
],
[
0.11804320278937733,
0.03311863693083974,
-0.057303204596843245
],
[
-0.03732624725428411,
-0.05557465194151074,
0.019954588745055957
],
[
-0.06550888033608719,
-0.08985851282504526,
-0.04816267574815576
],
[
0.14703367648445645,
-0.040154717842014714,
0.06425341066243127
],
[
-0.0006353195911537445,
-0.0726560329038297,
-0.005888597570293084
],
[
-0.008713211503281769,
0.012851916262003672,
-0.0783145167411877
],
[
-0.05291381727989596,
-0.030505110567392628,
-0.01940128734474723
]
] |
[
[
-0.0000030785262029280104,
2.080240155738771e-7,
-0.000007251614030500939
],
[
2.080240155738771e-7,
-0.000016358252133763973,
4.212056513685941e-7
],
[
-0.000007251614030500939,
4.212056513685941e-7,
0.000003430963584685406
]
] | false
| null | null | null | null | null | 0.291251
| 0.119239
| null |
CO_6465905936213285644648847
|
646590593621328564464884722139648294996244425726974208894330966665530080894509793929202291804250668138840997681995291943938069139641341384099326305142635
|
2065988305357400003830041783428528049084061524250577779763929789133297920989126331725876061588431279744702337619609112931778374533481490652662678615893077
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
5.992490305558652,
-0.017302347662290316,
1.981760993220189
],
[
1.9919261477835453,
-0.0062241117810975,
5.974839692313649
],
[
2.000238517706804,
0.002440181056783471,
2.0009174440015967
],
[
5.967033354510626,
-0.008438151239664512,
6.025095661551312
],
[
5.991436574101812,
3.820493064008303,
2.0117241969794892
],
[
1.9969830966105064,
3.8403867380368695,
6.037907083924635
],
[
2.0063844321212096,
3.815691362497242,
1.9676417844464928
],
[
6.002449185824174,
3.815842309323071,
5.946868851177013
],
[
1.521082535187401,
1.834044638241925,
2.3069176211629707
],
[
5.468441877124436,
1.9271678750070427,
6.182708204698265
],
[
6.507892442965665,
5.711815697894088,
5.608060376143484
],
[
2.5143756627187472,
5.811368904534943,
1.7082823421512616
],
[
5.747550317335581,
5.850115419530466,
2.6727211700809166
],
[
1.6855326173954537,
5.664517399761744,
6.51237494520378
],
[
2.2465133032990487,
2.0055199499262097,
5.504692411305212
],
[
6.323086375227717,
1.806175142497078,
1.5165676437609577
],
[
7.99758532353312,
4.196367149734663,
1.6412316717403204
],
[
3.8724961883280975,
4.215274092767805,
5.661571614640637
],
[
0.11675641502615855,
3.4411820351707587,
6.321251906901375
],
[
3.990479141080133,
3.465023297337897,
2.313445980528232
],
[
6.3350210359383095,
3.365090818952702,
4.049448225522843
],
[
2.34055150370253,
3.401737605811661,
0.0855170069223137
],
[
1.656235090171694,
4.104829812706125,
3.898389366522254
],
[
5.6913831014642335,
4.172403972794426,
7.897620948540414
],
[
-0.05297236167816884,
0.4162673509691936,
6.193687628091209
],
[
4.162096911507291,
0.42556636402589476,
2.4505849285512555
],
[
7.868857655125914,
7.220766730660406,
1.7217931728054825
],
[
4.023697190554147,
7.283860091517045,
5.6101188916654765
],
[
1.6704509870257211,
7.255709443663339,
3.9017574984777132
],
[
5.592138480884547,
7.16076844770713,
7.967595700169425
],
[
2.308423922201207,
0.40237372356798473,
0.10032573860163946
],
[
4.069474685224781,
2.0158722699793494,
4.15318744733673
],
[
0.2378577681434103,
1.9022329525879489,
0.1579911602119947
],
[
3.7655203332249103,
5.759414607168266,
3.835625488696787
],
[
7.745269007335486,
5.707120230946737,
7.836059242629028
],
[
7.912616831071321,
5.65612620517639,
3.7311159028647305
],
[
3.8286314298620407,
5.71377290712652,
7.756015081530507
],
[
0.25162348484789654,
1.9749448088590968,
4.237212665622979
],
[
4.17415999419085,
1.9057252268372313,
0.2390764263381522
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4394754486770972886794507
|
4394754486770972886794507414569481020789564928819034739266845659145156213002852011814914246736949670736856069308359063796897091797049583842900362756403205
| 2025-04-16T21:12:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.845795
|
[
[
-0.010239418339821076,
0.00260658438491164,
-0.010858797091374847
],
[
-0.0007577041016309532,
-0.004843444135230368,
-0.00942540707895796
],
[
0.0073340717675680145,
0.0032293055705750833,
-0.0006278633919860155
],
[
0.015097260652754645,
-0.001538033911081222,
-0.004181385071199251
],
[
-0.003277128089375001,
-0.0014711852288877888,
0.00036406820763808267
],
[
-0.004523084681334146,
0.01304166367530657,
-0.010060212449479449
],
[
0.0004689692166185472,
-0.01785142635912409,
0.00702322539536855
],
[
0.015348200321296145,
-0.021046536257654076,
0.0006895698678568769
],
[
0.00043451643425731617,
0.008287436819772823,
0.017351603904570117
],
[
-0.007979675771366903,
0.010031673204389175,
-0.00557595142588072
],
[
0.013312657948506106,
0.0037283566941806756,
-0.005708620349003071
],
[
0.000291820208805949,
0.008267639325430922,
-0.017331549299912086
],
[
0.010583174832485,
0.0017815173804549963,
0.015346657659399377
],
[
0.013205442946680482,
-0.016081478942894887,
-0.023975794089307095
],
[
0.0023731282178668803,
0.005287473651184443,
0.004344135901308647
],
[
-0.012347980042391637,
0.006762258424498031,
-0.007055364184884623
],
[
0.003203851649278353,
0.000649460658540817,
-0.0036275694502582684
],
[
-0.006733462069091629,
-0.004265460144573298,
0.0015573171847908663
],
[
-0.000601895250057028,
0.01860321692348409,
0.010265129371433934
],
[
0.011811133702315143,
0.005982699945996148,
-0.004980998154359164
],
[
0.00906828084985535,
0.01080866057972977,
0.006395876224014791
],
[
-0.012433083557030199,
-0.011425982448754516,
0.012299129082327205
],
[
-0.0037828640811999373,
0.007357211696019587,
0.015871934035250085
],
[
-0.0023286481331766347,
-0.0009739338774950968,
-0.017503556101402112
],
[
-0.0001344686953352523,
-0.003497728740613331,
-0.02342609223342417
],
[
-0.018380302279400604,
-0.0034776741359553013,
0.005764670397919104
],
[
-0.0008232672322437435,
-0.0020820793400093177,
0.006149307430847474
],
[
0.0004602274658701752,
0.002683717479750217,
0.00511109597432023
],
[
0.01545875775723144,
-0.007034795359594336,
0.0014344184536814006
],
[
-0.01157304954958007,
-0.006523660051130701,
0.01173322927652818
],
[
-0.005323469095442445,
-0.010220649286743688,
0.01290745209028745
],
[
0.004099881100986487,
-0.005712477003745,
0.013314971941351263
],
[
-0.010746696993542781,
-0.005431712538532581,
0.005435312082958381
],
[
-0.00035764044973486794,
0.0014598723749781309,
-0.0011084025728303492
],
[
-0.00811311602543764,
0.007465198028793594,
-0.0041027093144639015
],
[
0.011799820848405486,
0.004748570428578919,
0.0034856445557552873
],
[
-0.0008764890676823615,
0.0075320467109870285,
0.0025513056669439933
],
[
-0.0007587325428954674,
-0.004872754711269027,
0.009998505973608586
],
[
-0.012258762762695016,
-0.001962780153325652,
-0.019844031309120665
]
] |
[
[
0.000040365828123946984,
-8.939875049455875e-7,
0.0000071427309369498736
],
[
-8.939875049455875e-7,
0.000035052333158655004,
3.9770982591810116e-7
],
[
0.0000071427309369498736,
3.9770982591810116e-7,
0.0000417119670015862
]
] | false
| null | null | null | null | null | 0.031746
| 0.014923
| null |
CO_1085283551515704860718080
|
10852835515157048607180809243184930136539384104909871238134838295295261775254212468153574799125324906578321470868910043862409999450090335427380016019243311
|
10106676278950555002568538042384870964355888493380255758350684707716955878689479333908260621084617980783081935636318218831989018490338620561327792236930630
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
6.012800484103451,
0.00708717656593152,
1.9449763281408068
],
[
2.1980723227656673,
0.014095527900343394,
5.903894755983591
],
[
2.053882056260667,
-0.01225495874435962,
1.961562733357171
],
[
6.134181093363611,
-0.01768917020532413,
5.894732899324062
],
[
6.007787199378802,
3.81447434409229,
1.950843290122814
],
[
2.197717609223829,
3.785792207099236,
5.914849098407876
],
[
2.0493819237932107,
3.8159002925304804,
1.9632062394343557
],
[
6.133246226117788,
3.8226619208902357,
5.904291246898134
],
[
1.6246132456940243,
1.8530180247976706,
2.2196002817459983
],
[
5.737748509491108,
1.8472992542509201,
6.107031318871299
],
[
6.529928685974208,
5.767943302677024,
5.6350140087469205
],
[
2.5095218480322083,
5.764106878658963,
1.7413415897898945
],
[
1.962156287350514,
5.7498710418465135,
6.236652317834523
],
[
2.404752868062499,
1.8678009087168652,
5.459158070235847
],
[
6.250395496949973,
1.9065379922425658,
1.4389814019698846
],
[
7.865604104271388,
4.271087627473099,
1.7016948630924573
],
[
4.113347303669871,
4.109490385091615,
5.63007797274916
],
[
0.2728172792987613,
3.498520745096717,
6.1711777157773575
],
[
4.117670867618723,
3.5413937885202533,
2.2970019295844013
],
[
6.355959035253401,
3.571136913129562,
3.870560861075465
],
[
2.2554949274231006,
3.4901234931829284,
0.06643075211549826
],
[
1.8704983081394677,
4.149217513525201,
3.874504487408393
],
[
5.923482037763908,
4.2299905165157,
7.931241086305483
],
[
0.26432859011641047,
0.34155761069778523,
6.167465047372782
],
[
4.0755821352488075,
0.28082592282115754,
2.257006007111332
],
[
7.916414060256637,
7.182976022806609,
1.7201084371754471
],
[
4.124062017390337,
7.284502921003915,
5.619200090799448
],
[
1.8865857496403124,
7.26630848106455,
3.935686267356998
],
[
5.9403064951794615,
7.219647097014179,
7.890854978936392
],
[
6.335789235012152,
0.24982711227374088,
3.893626700322744
],
[
2.243060247150876,
0.32939881873587956,
-0.004344846761362978
],
[
4.29827366157191,
1.902037071522794,
4.05320365202038
],
[
0.22156905502626237,
1.907076368573845,
0.11801477187427087
],
[
3.81004042481931,
5.701468408431874,
3.8528102071895556
],
[
7.987597185580456,
5.720525196404065,
7.706872947307958
],
[
7.982033700739799,
5.707213979557341,
3.7693776408875848
],
[
4.079002362044445,
5.722215209367846,
7.634002173777305
],
[
0.2646241847346091,
1.901178664751545,
4.135020301076198
],
[
4.119332503499158,
1.9116293139464198,
0.21792575282542428
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4401620071496324254930495
|
4401620071496324254930495922705259885006923202047379000515905661376473720029591446245401329619773226985015872931138135203335636434900838653942324152021303
| 2025-04-16T15:40:19
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,139.674596
|
[
[
0.0019494104168869654,
0.012752671679978038,
0.0005718133430699829
],
[
0.0028302703599435127,
0.00521676831424908,
-0.0024841998744344314
],
[
-0.0017545207972614943,
-0.003715758288690375,
0.0010942615054432767
],
[
-0.0006427757903214737,
-0.0056998785982546995,
-0.00028359267868983414
],
[
0.001554488971313452,
-0.013169961723054738,
-0.0012405572753204442
],
[
0.0018928461473386757,
-0.004820047096462666,
0.000007970419799986272
],
[
-0.0038450847777030555,
0.0044858036854955,
-0.0014282478060943145
],
[
-0.0012690965204107175,
0.004592761577004993,
-0.0024219791779313124
],
[
-0.0019247278265386207,
-0.0030876377863882304,
0.010133231779259967
],
[
-0.005055045925404198,
0.0006299202745150441,
0.003488986989864959
],
[
0.0035152122421100752,
0.004085997143915544,
-0.002863951811356358
],
[
-0.0018889894925967466,
0.004324081296650617,
-0.0014853262962748611
],
[
-0.0015979406147391836,
0.0017560634591582663,
0.005764413287602976
],
[
0.0037419835409354904,
-0.002330962126021792,
-0.006341111726679402
],
[
0.004882524903281915,
0.00019900338468352826,
-0.00045971324523791797
],
[
0.0005484163043022813,
0.003797005148587009,
0.005494961676300214
],
[
0.0024852283156989456,
-0.004999767207436551,
0.002626896099885799
],
[
0.0020815651193770604,
-0.00027227982478017623,
-0.011138018894690495
],
[
-0.006425443910369579,
0.0016179952193972134,
-0.006413102615195406
],
[
-0.003840971012644998,
0.004496088098140644,
-0.0028667800248337724
],
[
-0.0033892281872070665,
0.0028847777469627736,
-0.000027253693509630485
],
[
0.0007481910199341953,
-0.0025693033890729945,
-0.0019805207651385245
],
[
0.002808673093388711,
-0.00018923319267064183,
0.0010675220325659035
],
[
-0.0017902591312033683,
0.007874774762386436,
0.0025906435453116675
],
[
-0.00589476821788017,
-0.007428945474219464,
0.004113250837425174
],
[
0.0013506004906234804,
-0.0033195512915362184,
0.002309107749150862
],
[
0.007478567765232282,
0.0010806346586884614,
-0.005582379183783934
],
[
-0.008381539195475888,
0.001866106674461302,
-0.00007173377819987646
],
[
-0.0016493626779649014,
-0.0017087551609906053,
0.001879476410899989
],
[
0.004926233657023774,
-0.005593949148009721,
0.0015305777119134932
],
[
0.00587471361322214,
-0.0005026506680313923,
0.0008343229758372728
],
[
-0.00004602274658701752,
0.001458586823397488,
0.0022178335869252126
],
[
0.0021175605636350628,
0.001730352427545407,
0.0029174307571111046
],
[
0.001657847318397145,
-0.0009772763116047685,
0.0006201500825021578
],
[
0.0018126277287065558,
0.0022047209608026547,
0.000735849724760023
],
[
0.00444749424839234,
-0.005582893404416191,
0.0014465026385394443
],
[
-0.006429557675427637,
0.00023242772578024485,
0.0008160681433921429
],
[
0.001752978135364723,
-0.0021288734175447205,
0.00023062795356734475
],
[
-0.004632613676004925,
0.0008114401577018285,
-0.005403430403758436
]
] |
[
[
0.00002571589442110788,
0.0000010676273857138653,
0.000006256766396792259
],
[
0.0000010676273857138653,
0.000022729059244328134,
-3.512912439305418e-7
],
[
0.000006256766396792259,
-3.512912439305418e-7,
0.000024950847421683295
]
] | false
| null | null | null | null | null | 0.013319
| 0.006407
| null |
CO_1307226612142958830808976
|
13072266121429588308089761193697211679714137238789806251805879129424333702289317912514364938264129585180211263444670952639144702419020687119614863186777053
|
8391206270598364418708267769721637781844600934539589566021478077330046695862060070735773372425298632140420887674352581604796369247553002909793552645262288
|
[
[
7.782640306142322,
0,
-0.0806869891511916
],
[
0,
7.579720350402969,
0
],
[
0.24251238496787686,
0,
7.779278023966831
]
] |
[
[
5.913516582046804,
-0.022762286777997985,
1.8825686029026214
],
[
2.1216221341891752,
0.024900025627303538,
5.820817710643117
],
[
2.002789415254307,
-0.004472330615831417,
1.92449968162268
],
[
6.008606676090611,
-0.005884826662569711,
5.788594860792477
],
[
5.917164550762908,
3.800002129059697,
1.8732758734579538
],
[
2.1229304683137045,
3.7757847027282696,
5.81018240459409
],
[
2.010336199002915,
3.804814061466108,
1.9220853380645655
],
[
6.0093931883834735,
3.8080430450745406,
5.775690798221383
],
[
1.6090155530193915,
1.9531799504642158,
2.182811683283077
],
[
5.626302152085634,
1.9555264348119714,
6.00455214348162
],
[
6.38453159814439,
5.632393785921309,
5.5026576199617665
],
[
2.4477918735075512,
5.632172571782882,
1.695006854682733
],
[
1.8745809946561351,
5.653281873146865,
6.120425273897366
],
[
2.339203074923133,
1.9325933087169955,
5.393611713000517
],
[
6.166885257002885,
1.8919544561450217,
1.4193090601639897
],
[
7.816551187151748,
4.220091446516291,
1.6774699487916673
],
[
4.040885781465134,
4.126217421006627,
5.5557979976292575
],
[
0.19543092811784313,
3.4549647997414428,
6.046502513983884
],
[
3.992022096030163,
3.5172769909875536,
2.1506701711100096
],
[
6.177540070971407,
3.5529864482268465,
3.8043118147999464
],
[
2.174521980775937,
3.4660287356236372,
-0.027988021680219903
],
[
1.879243432183399,
4.135330245913984,
3.8753939600155105
],
[
5.842966106209024,
4.186537335816677,
7.74034493368321
],
[
0.18104312007707646,
0.304263360651314,
6.055114255046781
],
[
4.0341195491985005,
0.2576482699893445,
2.190717882849239
],
[
7.76552721789674,
7.120888770420759,
1.6651235939840052
],
[
4.053323499681968,
7.285403826448607,
5.5679745681819695
],
[
1.8701237939011324,
7.2625425257836715,
3.8382664994783
],
[
5.819711206021492,
7.148239501550636,
7.797215393365563
],
[
6.208246116325831,
0.23619829051449315,
3.77089222939107
],
[
2.173753704434785,
0.3104333288137455,
0.020710602238341338
],
[
4.173443563942122,
1.8971735332300543,
3.9395506363023065
],
[
0.1697516059303411,
1.8985952234775776,
0.0875552452802867
],
[
3.80375044658128,
5.697196696013724,
3.7868383348079795
],
[
7.86198550576154,
5.681403454256658,
7.578018358299789
],
[
7.885873862068149,
5.693980961756464,
3.714048912580431
],
[
3.9875387938599838,
5.675529557550833,
7.537436604166277
],
[
0.19032502036243582,
1.9020235461515058,
4.033949678303359
],
[
4.028326042790771,
1.8876960024983176,
0.14724215067212945
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4416865585071526054093365
|
4416865585071526054093365045276121545182195653830571026222793044880131808915000772547605044451570152238379678460620922958330140070132479796408386469673953
| 2025-04-16T16:32:22
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.749935
|
[
[
0.0352469961277522,
0.04569133138952776,
0.051713883434523836
],
[
-0.01789230689938854,
0.008251698485830948,
-0.026321154393032092
],
[
-0.00003676677520638829,
-0.024667935060325257,
-0.040896481104045694
],
[
-0.02355567583275298,
-0.014985160554922577,
-0.003638368083535669
],
[
-0.0014552443892878165,
-0.029758205099039068,
0.027565054102462204
],
[
0.016319820205946085,
-0.013575681801905652,
0.028113984627396744
],
[
-0.008360970370185601,
0.0002699658319350189,
0.029195904837665848
],
[
-0.0025556765423181793,
0.015199847668889951,
0.01274675814270708
],
[
0.07225134126624332,
0.011241891462406445,
-0.06788972186343792
],
[
-0.009989764222860215,
-0.03534649782009396,
0.00544276828212611
],
[
0.026077156703026058,
0.04255535686370736,
0.010424023546801404
],
[
-0.056008139934503536,
-0.011997024460876114,
0.04215503610149514
],
[
0.00798018999199916,
0.027017923349740566,
0.016921972566319242
],
[
-0.057121170493024204,
0.003721671825961332,
0.0005743844462312689
],
[
0.0030806958078527587,
0.011530626347418851,
0.0060366931123831515
],
[
-0.0023412465386669352,
-0.03302736276861409,
-0.04724684880210573
],
[
-0.01397163168874368,
0.00021134467985770052,
0.023820756568681555
],
[
-0.0003555835672058392,
0.03360277565610987,
-0.01668363130326804
],
[
0.001109688124410992,
-0.021651773941820777,
0.030072651015664337
],
[
0.02331913434191468,
-0.010310123676756437,
0.028046364614254925
],
[
0.022933983088354048,
-0.01942339883193429,
0.009046169362668293
],
[
-0.006429043454795378,
-0.04156136838155423,
-0.027656071154371725
],
[
0.003116434141794633,
0.019522643413959925,
0.002559018976427851
],
[
-0.01587759046220491,
0.019404629778856902,
-0.051666318026040055
],
[
-0.018186955321671906,
-0.011623443171541271,
-0.017782263684085503
],
[
-0.01849188815660041,
-0.029086890063627326,
-0.05102405645635083
],
[
-0.0037016172213033024,
0.028659572718221612,
0.010660565037639704
],
[
0.04053164156545923,
-0.003400541041116724,
-0.006028208471950909
],
[
0.00999439220855053,
0.023358729330598477,
0.0024389484587957993
],
[
0.03562931916783541,
-0.0038132030985031096,
-0.003925046086019047
],
[
0.003678734403167858,
-0.014840921667574442,
0.08994284500873542
],
[
-0.030735224300327713,
0.03961041530277049,
0.05185503699807844
],
[
0.011194068943606528,
0.0376841448143351,
-0.0983639791928951
],
[
-0.04609987968185609,
-0.007406319766400147,
0.09978862745456363
],
[
0.014951221993193608,
-0.048211526708220195,
-0.0959150034317703
],
[
0.01800929209322705,
-0.05107830673305397,
0.06053251016741833
],
[
-0.04342696083538327,
-0.054747785164841196,
-0.07067396947679441
],
[
0.03317365853849125,
0.03407354464494132,
0.07414290186200134
],
[
-0.002003403583273969,
0.0789053562476512,
-0.08808548008502248
]
] |
[
[
-0.0000019318153071612666,
3.679102424199149e-7,
-0.0000062751046020219126
],
[
3.679102424199149e-7,
-0.000018056255324247165,
-0.0000010836733152898114
],
[
-0.0000062751046020219126,
-0.0000010836733152898114,
0.0000032298163960726485
]
] | false
| null | null | null | null | null | 0.118276
| 0.054608
| null |
CO_3957797012387951790574436
|
3957797012387951790574436588467526792189247155700052376779575772807413682572361260067029694665912371971113590220229348448783338190395833781024411248548671
|
7251584701941853679687125949942764690264594604585373581740614832768828465766645968732256782968347782653453845557777161226521963516085192207173094841948661
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.02150732626884,
-0.020855579298122377,
1.9545729827027074
],
[
1.9811399567058674,
-0.011043936377402298,
5.990960701566268
],
[
2.021744059701495,
-0.00713935048785142,
2.002129109711812
],
[
5.940868931848116,
0.0046572588421941565,
6.011063295439733
],
[
6.011839517162084,
3.808437082334437,
2.0025625718297753
],
[
1.9663333587332485,
3.851466386205665,
6.02923153634217
],
[
2.0208400313448154,
3.815164647927126,
1.9727118951271863
],
[
5.97408751674666,
3.819698304885084,
5.958832201052693
],
[
1.5562825424671027,
1.8741085198457537,
2.31277534132653
],
[
5.403464929890406,
1.8279332804494735,
6.170922743628948
],
[
6.4910979415776575,
5.836450567453004,
5.623021735779355
],
[
2.5451549253836743,
5.759353855899367,
1.7307771808568042
],
[
5.805280229631801,
5.886417562410319,
2.71138124250693
],
[
1.674208284708593,
5.675160696865069,
6.515491931089268
],
[
2.1795569635022267,
1.9971903081783946,
5.531563666269333
],
[
6.358958508111545,
1.7729737419389744,
1.4430967617482993
],
[
7.941782899585976,
4.173441759895204,
1.6243475147135638
],
[
3.8731741396707613,
4.195974686460711,
5.677174860381837
],
[
0.061515068037446025,
3.4922135132815453,
6.311169407500829
],
[
4.087218901865513,
3.4703299565559975,
2.330644431753794
],
[
6.35236449131443,
3.366045601712346,
3.9235645164481454
],
[
2.3531161912646925,
3.422421137943764,
0.11548501351955738
],
[
1.6588990189997224,
4.097276730656414,
3.8724889800754765
],
[
5.653528882912143,
4.161647738486766,
8.048826002411785
],
[
-0.1493799514785875,
0.4684692643396418,
6.1644206040828085
],
[
4.195602012460394,
0.43768365424971467,
2.442218169085494
],
[
7.90160638502131,
7.207453492392222,
1.7259737755230793
],
[
4.0682707232346615,
7.270386478449033,
5.582694766921906
],
[
1.715181686784166,
7.268695657194515,
3.9069578771472884
],
[
5.579287684829779,
7.143701165773911,
7.983654464322638
],
[
2.301822081812832,
0.3828545347738821,
0.08796512769931772
],
[
4.026489685200538,
1.9996633917193394,
4.174109920010227
],
[
0.26318163822592255,
1.9085698946975627,
0.12828352177288554
],
[
3.825550245497329,
5.7460636264681355,
3.8340505414390247
],
[
7.700122826133575,
5.703065286048359,
7.841266989379441
],
[
7.923969413395669,
5.675864756588213,
3.758324475282426
],
[
3.8291556264592237,
5.689525661894374,
7.764667254236126
],
[
0.21198304211699298,
1.9821260012299386,
4.195313602441454
],
[
4.1949631151427385,
1.8825968874521963,
0.2650073959143977
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4414667816825899966983978
|
441466781682589996698397853309355137480316256785131934800227642150784686657910606149057154485783501201785301478710222471160267278933491250224369553559379
| 2025-04-16T17:08:48
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.811459
|
[
[
-0.0000560500489160325,
-0.000004113765058057432,
-0.00003342434109671663
],
[
0.0000560500489160325,
0.000004113765058057432,
0.00003342434109671663
],
[
0.0000511649529095893,
0.000022111487187058693,
-0.00006659157187730468
],
[
-0.0000511649529095893,
-0.000022111487187058693,
0.00006659157187730468
],
[
-0.000043451643425731614,
0.000002056882529028716,
-0.000022625707819315873
],
[
0.000043451643425731614,
-0.000002056882529028716,
0.000022625707819315873
],
[
0.00004705118785153187,
-0.000020054604658029976,
-0.00005502160765151814
],
[
-0.00004705118785153187,
0.000020054604658029976,
0.00005502160765151814
],
[
-0.008729409453197869,
0.000001028441264514358,
-0.022631364246270703
],
[
-0.008735580100784955,
0.000001028441264514358,
-0.02265681816756743
],
[
0.008729409453197869,
-0.000001028441264514358,
0.022631364246270703
],
[
0.008735580100784955,
-0.000001028441264514358,
0.02265681816756743
],
[
0.0226475621961868,
-0.000010027302329014988,
0.008729923673830126
],
[
0.022651161740612602,
-0.000011569964225786526,
0.008717325268339824
],
[
-0.0226475621961868,
0.000010027302329014988,
-0.008729923673830126
],
[
-0.022651161740612602,
0.000011569964225786526,
-0.008717325268339824
],
[
0.04762248697396959,
0.0015177221961070635,
0.05924670147645925
],
[
0.047620944312072824,
0.0015174650857909349,
0.059223561548007675
],
[
-0.04762248697396959,
-0.0015177221961070635,
-0.05924670147645925
],
[
-0.047620944312072824,
-0.0015174650857909349,
-0.059223561548007675
],
[
-0.059233074629704445,
-0.0015174650857909349,
-0.04765256888095663
],
[
-0.05923590284318185,
-0.0015184935270554495,
-0.04762120142238895
],
[
0.059233074629704445,
0.0015174650857909349,
0.04765256888095663
],
[
0.05923590284318185,
0.0015184935270554495,
0.04762120142238895
],
[
-0.04762917184218894,
0.0015215788508489924,
-0.05924464459393022
],
[
-0.04763045739376958,
0.0015190077476877064,
-0.059223561548007675
],
[
0.04762917184218894,
-0.0015215788508489924,
0.05924464459393022
],
[
0.04763045739376958,
-0.0015190077476877064,
0.059223561548007675
],
[
0.059234617291601205,
-0.0015202932992683493,
0.047636885151672796
],
[
0.05923667417413024,
-0.0015197790786360924,
0.047613745223221225
],
[
-0.059234617291601205,
0.0015202932992683493,
-0.047636885151672796
],
[
-0.05923667417413024,
0.0015197790786360924,
-0.047613745223221225
],
[
0.05274798112599303,
-0.000013112626122558063,
-0.02415731397249388
],
[
0.052763150634644616,
-0.000011569964225786526,
-0.024163227509764837
],
[
-0.05274798112599303,
0.000013112626122558063,
0.02415731397249388
],
[
-0.052763150634644616,
0.000011569964225786526,
0.024163227509764837
],
[
0.024150629104274533,
0.000017226391180615495,
-0.052751580670418824
],
[
0.024147286670164865,
0.000011312853909657936,
-0.05275003800852206
],
[
-0.024150629104274533,
-0.000017226391180615495,
0.052751580670418824
],
[
-0.024147286670164865,
-0.000011312853909657936,
0.05275003800852206
]
] |
[
[
0.00000532552941247394,
0,
-0.000011330718556271896
],
[
0,
4.412630633385272e-8,
0
],
[
-0.000011330718556271896,
0,
0.00000532552941247394
]
] | false
| null | null | null | null | null | 0.076037
| 0.046881
| null |
CO_4071467329111640836617127
|
4071467329111640836617127321438200979776029163925368297434326738963718831135967319225871278161083152014251098348235801055129730774055415446219413000130242
|
7688958183731737156631195818470178142852067963857055401411983887495931951518357436800614587364388802365636813629505131813195590389720163888411507129481879
|
[
[
7.991411048,
0,
0
],
[
-6.71e-7,
7.638536636,
-6.62e-7
],
[
0,
0,
7.991411048
]
] |
[
[
5.993561586452607,
0.0000017721404995520001,
1.9978569974477016
],
[
1.9978494615473927,
-0.0000017721404995520001,
5.993554050552298
],
[
1.9978487103546951,
-0.000001099949275584,
1.9978567816798523
],
[
5.993562337645304,
0.000001099949275584,
5.993554266320148
],
[
5.993560140146745,
3.819266973617552,
1.9978551081228177
],
[
1.9978502368532547,
3.8192696623824482,
5.993555277877183
],
[
1.9978491420299862,
3.8192691506004937,
1.9978552359852055
],
[
5.993561234970015,
3.819267485399507,
5.993555150014794
],
[
1.5305858478844612,
1.9096343423248794,
2.293479664539753
],
[
5.526293865204706,
1.9096343652404895,
6.289183598248952
],
[
6.46082500060879,
5.728902293675121,
5.697931192953499
],
[
2.465116983288546,
5.728902270759511,
1.7022272592442995
],
[
5.697932952305274,
5.728903042251711,
2.4651189798998296
],
[
1.7022243436206084,
5.728903065167322,
6.460823688775901
],
[
2.2934771929438047,
1.9096335937482891,
5.5262909346069184
],
[
6.289186033379392,
1.9096335708326793,
1.5305862257308473
],
[
7.869124182473855,
4.1862776530016035,
1.6474019498374064
],
[
3.8734175556590813,
4.186278210614778,
5.643107705588279
],
[
0.12228571504150247,
3.452258753842298,
6.344008436162613
],
[
4.117992821340939,
3.4522581962291237,
2.348302680411741
],
[
6.3440098785404615,
3.4522584788549793,
4.1179922580183055
],
[
2.34830142968398,
3.4522589066130305,
0.12228755713360634
],
[
1.6474006183307246,
4.186277927988922,
3.873418127981714
],
[
5.6431089473160405,
4.1862775002308705,
7.869122828866414
],
[
0.1222858901653013,
0.3670101905177063,
6.344009079144513
],
[
4.117993995391035,
0.3670105877216114,
2.3483040825776076
],
[
7.869124007349978,
7.271527102396445,
1.6474013068554303
],
[
3.8734163816089073,
7.27152670519254,
5.643106303422336
],
[
1.647398757019188,
7.2715265676988805,
3.873419123239073
],
[
5.6431084924927095,
7.271527721117913,
7.869122185884371
],
[
6.344011739851919,
0.36701072521527084,
4.11799126276087
],
[
2.3483018845072334,
0.3670095717962388,
0.12228820011557247
],
[
4.223955407281423,
1.9096350756243963,
4.163051259660995
],
[
0.22825133771827502,
1.9096346020351251,
0.16734464083772257
],
[
3.7674549697185773,
5.728901560375603,
3.8283591263390044
],
[
7.763159039281725,
5.728902033964875,
7.824065745162277
],
[
7.824065650506867,
5.7289007659677935,
3.767453354212202
],
[
3.828362188290765,
5.728902507554147,
7.763158366761744
],
[
0.1673447264931322,
1.9096358700322065,
4.223957031787798
],
[
4.163048188709235,
1.9096341284458536,
0.22825201923825567
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4426921235499532126221798
|
4426921235499532126221798259130637339640391266226374882440397876925581884309477897923609555039140620629937679534680538773193435553984975437737711094680015
| 2025-04-16T21:37:17
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.093162
|
[
[
-0.0019368120113966644,
-0.00045148571512180314,
-0.001855822261816159
],
[
-0.0007898428911470267,
0.00013215470249009498,
-0.0007034538249278208
],
[
0.0004985369029733349,
0.0004869669387475484,
-0.002066652721041602
],
[
0.0019694650215449955,
-0.0000146552880193296,
-0.0018843615069064322
],
[
0.00036201132510905396,
-0.0005813264247667407,
0.0010659793706691318
],
[
0.0013035493027719483,
0.0005396745535539093,
-0.000004113765058057432
],
[
0.0015709440315456815,
0.000846150050379188,
0.00025273944075440344
],
[
-0.00016455060232229725,
0.00012289873110946578,
0.0014650145813007026
],
[
-0.001999032707899783,
0.001891303485441904,
-0.0009132558428887498
],
[
-0.0010250988304046863,
-0.00021725821712865808,
-0.0005497018558829242
],
[
-0.00148738317880389,
-0.0007301932978051941,
0.0018205981485065418
],
[
0.0012966073242364768,
-0.001220502670662414,
-0.0017673763130679238
],
[
0.0018424525253774723,
0.000032910120464459454,
0.0009921887099402268
],
[
0.0009240544761661503,
0.001745264825880865,
-0.00010644367087723603
],
[
-0.0003334720800187805,
-0.002029885945835214,
-0.002322991706221806
],
[
-0.0019010736774547903,
0.002681660597221188,
0.0008641477725081892
],
[
-0.001312805274152578,
-0.0008587484558694887,
-0.0003021046214510926
],
[
-0.00037126729648968317,
0.0014256767029330287,
-0.0018704775498354885
],
[
0.0016179952193972134,
0.0006288918332505298,
-0.00023936970431571682
],
[
0.0013099770606751634,
-0.00018537653792871298,
0.00022985662261895898
],
[
-0.00016789303643196892,
-0.0003998065415799566,
-0.0028526389574467003
],
[
-0.0012174173468688712,
0.0013292603343848075,
0.00046382701029597543
],
[
0.0013873672658298686,
0.0005250192655345797,
-0.000965706347378982
],
[
-0.0005116495290958931,
-0.00043400221362505906,
0.00073276440096648
],
[
-0.0009590214791596385,
-0.0006232354062957008,
-0.0025556765423181793
],
[
-0.0004818247324249767,
-0.0005437883186119667,
0.0012063616032753418
],
[
-0.0034578766416133995,
-0.0001588941753674683,
0.0024870280879118463
],
[
-0.0014840407446942185,
-0.0015202932992683493,
0.0005946961612054274
],
[
0.0002434834693737742,
-0.0008482069329082166,
-0.002639494505376099
],
[
-0.00046177012776694667,
0.0008914014660178196,
0.0052933871884554
],
[
-0.0011148303307335638,
0.0003782092750251551,
0.0015472898824618515
],
[
0.0017627483273776091,
-0.0023263341403314776,
0.0032938402599233594
],
[
0.000258652978025361,
-0.0030734967190011583,
-0.0014300475783072144
],
[
0.002647979145808343,
0.00015812284441908252,
0.003086866455439845
],
[
-0.0000586211520773184,
0.0014290191370427002,
-0.0009942455924692555
],
[
-0.0009999020194240843,
0.0010412967803207873,
0.0022219473519832704
],
[
0.002481371660957017,
0.002947255553782021,
-0.0016717312754680887
],
[
-0.001498181812081291,
-0.00006273491713537582,
0.0005365892297603662
],
[
0.0022574285756090154,
-0.002953426201369107,
-0.0004589419142895322
]
] |
[
[
0.000056781387149053624,
0.000001187398788620037,
-0.000006129545098011542
],
[
0.000001187398788620037,
0.000044241493185451474,
-1.3409812574183812e-7
],
[
-0.000006129545098011542,
-1.3409812574183812e-7,
0.00006285992911377019
]
] | false
| null | null | null | null | null | 0.005388
| 0.002448
| null |
CO_8950739505989633231272386
|
895073950598963323127238679123182475024869561590302371919833693492437650678963953798461844153089930396160859186567140255252788019535051444519392693606033
|
7871637063915895746362843487801141870613411089517481271937351090549012765748148387499098245131633027997848617890753677027699476480360204887513756513211845
|
[
[
8.071325113069975,
0,
0
],
[
0,
7.569902111745616,
0
],
[
0,
0,
8.071325113069975
]
] |
[
[
6.066374458984173,
-0.02818179175436285,
1.970521068904707
],
[
1.9926516253777806,
-0.0007592006225911913,
6.055948445839243
],
[
2.032959040073916,
-0.009477222217723154,
2.0148941957007733
],
[
6.002153136602557,
0.0006914575685931798,
6.084413523544906
],
[
6.077097254753513,
3.7731299648642254,
2.042180771155352
],
[
1.9972927503163476,
3.819461066265429,
6.092416185895238
],
[
2.044131319867477,
3.78495912538846,
1.9912367220854597
],
[
6.0427660428828975,
3.7697310939558557,
6.012799706777528
],
[
1.6266392518580934,
1.8732135789373743,
2.279140921153966
],
[
5.493159999098024,
1.8705721524343062,
6.243511254799381
],
[
6.509919021052323,
5.713338471943809,
5.672612579158048
],
[
2.5087136939869414,
5.69593828737985,
1.7838799891298303
],
[
5.876235363761194,
5.72696891338524,
2.647241976043763
],
[
1.70400366177143,
5.723061746259773,
6.505671106859289
],
[
2.2059662876788737,
1.8874548357802015,
5.635876160831688
],
[
6.363560512434883,
1.8492570264554098,
1.526499709448154
],
[
7.993222927542028,
4.104888086038875,
1.7037029564830173
],
[
3.892395494577056,
4.144786269485713,
5.747252416423566
],
[
0.09553271253177835,
3.4868816258514594,
6.3708356820388
],
[
4.155619252214093,
3.467987945020264,
2.299174176081709
],
[
6.3658227192235985,
3.3274418343663723,
4.1339925885678275
],
[
2.3427746833526517,
3.450346091331386,
0.10121093010544863
],
[
1.7076591729864645,
4.0162867118048995,
3.9281465574622865
],
[
5.758739833034842,
4.118538807248062,
7.937131883232107
],
[
-0.145650653405023,
0.41879607595558294,
6.2056853609379345
],
[
4.2151714744443005,
0.3714143024208772,
2.452720885774972
],
[
7.97749872709505,
7.203656281109967,
1.8013084902310585
],
[
4.1098736530818245,
7.244779047621423,
5.668229163559016
],
[
1.7440099595415723,
7.247315752098677,
4.013478285393286
],
[
5.691510997703568,
7.106385983665957,
8.062415169206332
],
[
2.2931375513163927,
0.35362469181267997,
0.025139861256905517
],
[
4.063112721606958,
1.9777756754293485,
4.206484315296429
],
[
0.22844949458831448,
1.9148848908354554,
0.12754005268981433
],
[
3.874002090772535,
5.691641671500439,
3.882401256969048
],
[
7.780057278045172,
5.661052105841589,
7.91541327912148
],
[
8.025564573914922,
5.614534239815484,
3.821941002592294
],
[
3.877868989992281,
5.6484029129613935,
7.839268317291526
],
[
0.24525861834301596,
1.9656553461902881,
4.228059435460521
],
[
4.2095097627304865,
1.898435410277709,
0.23152763970403575
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4421928264419770200025311
|
442192826441977020002531114297541370089773245983427399336139743512813306825625585908648248771078275209532280034570006151619592604859097093429071471646819
| 2025-04-17T17:35:57
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.052189
|
[
[
0.19297209088778378,
0.9200227292989381,
-0.27504016113413277
],
[
-0.10733970032894416,
0.12165483140003562,
0.1536385833954838
],
[
-0.0010788348864755614,
0.1478201769414938,
-0.14876608579453088
],
[
0.059825971018696966,
0.12422413478910864,
0.14803640671735796
],
[
0.19294098053953224,
-0.9200217008576735,
-0.27502936250085536
],
[
-0.10737286755972476,
-0.12173659248056454,
0.15369154812060626
],
[
-0.001019699513765986,
-0.1478854829617905,
-0.14883961934494366
],
[
0.05993832822684516,
-0.12423827585649569,
0.14809939874480946
],
[
0.041325855331980445,
0.00005913537270957558,
0.046085995724785146
],
[
0.03534084139313914,
0.000012855515806429473,
-0.15578288343199623
],
[
-0.0674570052013935,
0.000011055743593529346,
-0.3745464814615872
],
[
0.325053259827466,
-0.000023397038767701638,
0.25316007323158984
],
[
0.06324939487794913,
0.00010078724392240706,
-0.11317610450506314
],
[
-0.02381098637666867,
-0.0000606780346063471,
-0.022265753376735847
],
[
0.002866008693885387,
-0.000012855515806429473,
-0.0851305112217566
],
[
-0.15515244893684893,
0.638027734113527,
0.23300828087406325
],
[
0.07250588047921061,
0.24249179488446623,
-0.2644330750422478
],
[
-0.05448656108365455,
0.0940265281598058,
-0.10332697962512527
],
[
-0.1268353471597106,
0.6658869224176402,
0.16325116678458337
],
[
-0.176216982916632,
0.6732729304690662,
-0.8294664190759199
],
[
0.0061446794451571595,
0.1042338077101108,
-0.013315743272299646
],
[
0.045166055013677056,
0.39869531079364884,
0.11591381515120036
],
[
-0.03667472971321426,
0.3064906663339302,
0.9154839608883201
],
[
-0.05443950989580302,
-0.09403038481454774,
-0.10332440852196399
],
[
-0.12692842109414915,
-0.6658416710020016,
0.1632596514250156
],
[
-0.15521544096430043,
-0.6380506169316624,
0.23302190772081802
],
[
0.07241512053761723,
-0.24250413617964042,
-0.26443513192477686
],
[
0.04520076490635441,
-0.3986824552778424,
0.11602154437365825
],
[
-0.03667087305847233,
-0.30654208839715597,
0.9154690484899846
],
[
-0.1761982138635546,
-0.6732022251321309,
-0.8294391653824102
],
[
0.00612462484049913,
-0.10425797607982688,
-0.01336253734983505
],
[
-0.1589998477073971,
0.000011569964225786526,
0.09459448484813386
],
[
-0.09937030897022242,
0.000015169508651586776,
0.041882499166398836
],
[
-0.9603008600926947,
-0.0000017997722129001264,
0.7128962012876432
],
[
0.4251936141944936,
0.000013112626122558063,
-0.37916726806305023
],
[
1.2483500318919856,
0.000004113765058057432,
0.4582268905003786
],
[
-0.4962859021556291,
-0.000036509664890259704,
-0.5930102888625723
],
[
0.1958758947981401,
0.000043451643425731614,
-0.024790576681118594
],
[
0.03136540168515889,
0.000011312853909657936,
-0.049092900871909
]
] |
[
[
0.0000104946110115824,
0,
-0.000005018937543790677
],
[
0,
0.000024839672052478518,
0
],
[
-0.000005018937543790677,
0,
0.00001611125943207708
]
] | false
| null | null | null | null | null | 1.329793
| 0.458271
| null |
CO_5289848339859630553216368
|
5289848339859630553216368375476106400425565198008201988366458694451294241727842551431419503208061329339683185129097706634800461871752559828078264363708514
|
12309974260183009742210473236863265341185969295052743587127320271269568766655918651359298901096088825911819875620432152499690160071271545078552523358553059
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.8736880079260665,
0,
1.9578957415892568
],
[
1.9578949584309602,
0,
5.873687224767771
],
[
1.9578965247475535,
0,
1.9578957415892568
],
[
5.8736864416094745,
0,
5.873687224767771
],
[
5.873688791084364,
3.8977326360163906,
1.9578957415892568
],
[
1.9578965247475535,
3.8977326360163906,
5.873687224767771
],
[
1.9578973079058501,
3.8977326360163906,
1.9578957415892568
],
[
5.873687224767771,
3.8977326360163906,
5.873687224767771
],
[
1.5274985691403602,
1.9488659264290473,
2.2564905053475512
],
[
5.443289269160577,
1.9488659264290473,
6.172281988526065
],
[
6.304086746691556,
5.846599345603735,
5.575092461009476
],
[
2.3882960466713397,
5.846599345603735,
1.659301760989259
],
[
1.6593009778309624,
5.846596996128844,
6.304084397216667
],
[
2.256489722189255,
1.948868275903937,
5.443289269160577
],
[
6.172284338000955,
1.948868275903937,
1.5274977859820635
],
[
7.748393542613493,
4.2794510382213025,
1.6676173357829371
],
[
3.832601276276683,
4.279451821379599,
5.583408035803154
],
[
0.08319099006012752,
3.5160142338114797,
6.16396563057409
],
[
3.9989832563969383,
3.5160134506531833,
2.2481749305538736
],
[
6.163966413732387,
3.5160134506531833,
3.998982473238641
],
[
2.2481749305538736,
3.5160134506531833,
0.08319099006012752
],
[
1.6676181189412338,
4.279451821379599,
3.8325997099600895
],
[
5.5834096021197475,
4.2794510382213025,
7.7483919762969
],
[
0.08319099006012752,
0.3817215348380978,
6.16396563057409
],
[
3.9989832563969383,
0.3817215348380978,
2.2481749305538736
],
[
7.748393542613493,
7.413744520352981,
1.6676173357829371
],
[
3.8326020594349797,
7.413744520352981,
5.583408035803154
],
[
1.6676189020995302,
7.413745303511277,
3.8325997099600895
],
[
5.583410385278044,
7.413745303511277,
7.7483919762969
],
[
6.163966413732387,
0.38172075167980113,
3.9989832563969383
],
[
2.2481749305538736,
0.3817199685215045,
0.08319099006012752
],
[
4.120135495411591,
1.9488674927456404,
4.042128230116895
],
[
0.20434636170796738,
1.9488674927456404,
0.12633674693838165
],
[
3.7114490372620295,
5.8465977792871415,
3.7894547362401316
],
[
7.62723895412395,
5.8465977792871415,
7.705246219418646
],
[
7.7052477857352395,
5.846598562445438,
3.7114466877871393
],
[
3.7894555193984285,
5.846598562445438,
7.627238170965653
],
[
0.12633674693838165,
1.9488667095873438,
4.120135495411591
],
[
4.042129013275193,
1.9488667095873438,
0.20434479539137412
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__-2",
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__-2",
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4427131139415545625536238
|
4427131139415545625536238544626553828860452578880219286156039767835213079664391558302442750435734320751314864895827666341920617735405697197145141549235158
| 2025-04-16T18:07:48
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.844617
|
[
[
-0.005871371179112468,
-0.004636213220430725,
0.007487566626296782
],
[
-0.01669700103970673,
-0.0011515971059399522,
0.0022219473519832704
],
[
-0.004266231475521684,
0.008688786023249552,
-0.004541339513779275
],
[
0.0022335173162090567,
0.0057052779148934005,
-0.01076340916409114
],
[
-0.0046200152705146245,
0.005997612344331606,
-0.010410910920678846
],
[
0.0023695286734410803,
0.0005864686310893126,
0.0075922105249611165
],
[
-0.0589134865067566,
0.022160595257439252,
-0.013431185804241384
],
[
0.007970676910302402,
-0.009687659601409122,
-0.0008284094385663152
],
[
-0.013717349586092505,
0.005202370136545878,
-0.006616476875253121
],
[
0.014650145813007026,
-0.018152502539310673,
0.011435238420135144
],
[
-0.021246568083602122,
0.03285664151870471,
-0.02266298881515452
],
[
0.05137038405217604,
-0.009003231939874817,
0.021800383704543097
],
[
0.002153298897576937,
0.011958200803140695,
-0.002667776640150244
],
[
-0.010745925662594398,
-0.031150200350559255,
-0.013091285966319388
],
[
-0.005212140328558766,
0.053369416760075825,
0.013650243793582944
],
[
0.012992298494609882,
-0.026906337472540755,
0.007941880554895999
],
[
-0.006987229951110547,
-0.023209862457560026,
-0.0037291280251290615
],
[
-0.0035895171234712375,
0.016503654081978028,
0.00831186229980504
],
[
0.047618887429543795,
-0.03659168308110472,
-0.006690524646298155
],
[
-0.01673351070459699,
-0.03986444029510553,
-0.022430818199690405
],
[
-0.01220862625104994,
0.015307319781031703,
-0.013358680695093121
],
[
0.026547925691857502,
-0.003965669515967364,
0.023081821520127988
],
[
0.002112932577944748,
0.02808904492673227,
0.003225448915833155
],
[
-0.027613390841894375,
-0.014239540638149669,
-0.001490468502597433
],
[
0.01881456160334179,
0.020636702413745104,
0.03283581558309829
],
[
-0.016411351478487865,
-0.015998946531417608,
-0.010689875613678363
],
[
0.026745386414644263,
0.0004237178009799154,
-0.006719578112020686
],
[
-0.022428504206845248,
-0.0007381637176051804,
-0.011034146326974546
],
[
0.01946582203409551,
0.019915765087320538,
-0.007576269685361146
],
[
-0.0022507437073896724,
-0.0124168856071141,
-0.0035452941490971197
],
[
0.0043842451106247075,
0.013563854727363737,
0.03815799912696009
],
[
0.010253559407208148,
0.0055980629130677785,
0.04487449191518723
],
[
-0.013366136894260852,
0.011405670733780356,
-0.011745570571702352
],
[
0.01490494213629046,
0.015075663386199843,
0.02482091569842177
],
[
-0.010330692502046724,
-0.017523096485427887,
-0.03452503036006312
],
[
-0.007453628064567809,
-0.033820548093870785,
0.010624055372749444
],
[
0.012811807052687613,
0.012787638682971524,
-0.018221150993717006
],
[
-0.006596936491227349,
-0.013816079947485883,
-0.0073718669840389175
],
[
0.00986120906479592,
0.007039166234968522,
-0.013920209625517961
]
] |
[
[
-0.0000019329614449881197,
0.0000011020115205194646,
0.0000028429948795096537
],
[
0.0000011020115205194646,
-0.000017700379529009206,
-8.424113027371882e-7
],
[
0.0000028429948795096537,
-8.424113027371882e-7,
-0.000006048169312304955
]
] | false
| null | null | null | null | null | 0.064361
| 0.029195
| null |
CO_1215249021553451823202197
|
12152490215534518232021971974355863777822501009019858801769299744731490778206016994075213295300057565412344255148817819559255248111693430440224751689599439
|
2583663910512387259249771619660126469228868573714910354338880732767994284971390748862111709395480616866181042616681309296046857557916934157010449607138860
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.12883528424907,
0.019235949904353757,
2.044483242740057
],
[
2.301692781969729,
-0.01959668495817113,
5.9738461790716055
],
[
2.093855193687518,
-0.009137043318000488,
1.9937257857296882
],
[
6.237516606723969,
0.033767086271348404,
6.044865689805744
],
[
6.068457878448487,
3.8224058146362,
2.0647664938451196
],
[
2.280166028337147,
3.823278478826115,
5.986429976401664
],
[
2.14652511004562,
3.8009280944948203,
2.010496609934593
],
[
6.277751554899214,
3.816730893244485,
6.035234847574242
],
[
1.3867586879111218,
2.0750985582604096,
2.2200674254967776
],
[
5.768282407957532,
1.8621344927399017,
6.311822428601453
],
[
6.72332929066036,
5.826263968319973,
5.833232199545731
],
[
2.646443216629073,
5.598062607698842,
1.6869479025118237
],
[
5.964342256089122,
5.649789469148885,
2.579741161617823
],
[
2.0170455013657045,
5.718158991099392,
6.459436728431437
],
[
2.5027536183935175,
1.9197043947741683,
5.502800693021012
],
[
6.4238191958259385,
2.0311147244183503,
1.4891286132078265
],
[
4.173371135095349,
4.186365534066101,
5.652497894863386
],
[
0.38430359921081236,
3.4876266907511013,
6.3453502811753895
],
[
4.112132502057122,
3.3434253940485528,
2.484967904752428
],
[
6.634918637925868,
3.4735293740982645,
3.917768010956812
],
[
2.3178821137140697,
3.419769036752381,
0.11834860298891371
],
[
1.7274149327002044,
4.244118767242375,
3.8517285241438026
],
[
6.112517406976815,
4.274730708575377,
8.159586951061666
],
[
0.42445787637685944,
0.2732888064857038,
6.38534377847867
],
[
4.053359484528963,
0.35201345962393693,
2.3827677901591167
],
[
8.155165181001808,
7.196059562623513,
1.6541398967540268
],
[
4.143826465306948,
7.256285666830189,
5.5931240727695775
],
[
1.799897100431453,
7.3073498715922325,
3.9081584066125092
],
[
6.000157627721596,
7.3201665164725,
7.949214111477709
],
[
6.55675395665209,
0.37888100520856854,
4.1404460771916325
],
[
2.4237393124231446,
0.3543507079793898,
0.07523218967723957
],
[
4.460193527302686,
1.8750857125137808,
4.212786866972777
],
[
0.33628672538972126,
1.849041723060876,
0.10404324452694987
],
[
3.8870399058749974,
5.708054486148517,
3.778790391607141
],
[
8.069169560353952,
5.812526989022928,
7.792653445046209
],
[
7.971211770326512,
5.82772553151012,
3.9182497632557522
],
[
4.194798601875998,
5.7367876484698055,
7.70228209188125
],
[
0.3819204990788601,
1.939737782757187,
4.246483660491531
],
[
4.208229837282117,
1.8922116373003037,
0.35935993319207343
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__isostatic__AFM__V_OIP__no_strain",
"paper_LMO_VO__V_OIP__unstrained__AFM__IP"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4425756505718518101643370
|
4425756505718518101643370419841458989420678077084673897455791655663809235306921937338388805338525785011466860178216759511321791864752177649331039118659971
| 2025-04-16T18:18:40
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,134.436061
|
[
[
0.08075423653093189,
0.05993010069672904,
0.38915548962401364
],
[
-0.05514244950009858,
0.03452528747037925,
-0.03859560088501095
],
[
-0.01434906963282045,
-0.002470058807047359,
-0.06455602950451463
],
[
0.03952582600876419,
0.020299887899616655,
-0.10074996292656842
],
[
0.022942981949418552,
-0.05284825414928318,
0.10428471555270427
],
[
0.004548538602630876,
-0.02091669554800914,
0.04292662416019703
],
[
0.04621737909632686,
0.006119996854808815,
0.048857902042967465
],
[
0.04295362074339054,
-0.04116978937009039,
-0.0555445700345237
],
[
0.18747918609401262,
-0.04197865842463094,
-0.14022462398242302
],
[
-0.06672706901390445,
0.004969942410765634,
0.03433913960150215
],
[
-0.13175515305883115,
-0.05042113276502929,
0.004766311040391791
],
[
-0.08331196995577911,
0.03833103436971463,
0.02420642204287444
],
[
0.04574635299717928,
-0.16339926232667343,
0.08687526182700522
],
[
0.02762933168149435,
0.051549589942517675,
0.02480831729293147
],
[
-0.07386496561026633,
-0.019095068958238082,
0.2485544561387784
],
[
0.0015359770285521936,
0.034069687990199396,
-0.13020734895573705
],
[
0.00563251569542901,
-0.04014340498810506,
-0.008486183094140223
],
[
-0.06253334264753102,
-0.005503189206416329,
0.032999080633839946
],
[
0.03274197031771135,
0.16756444944795656,
0.11121589545489877
],
[
-0.02773397558015869,
0.14428002499871925,
-0.1261069536341183
],
[
0.02558684733016884,
0.002035028152157786,
-0.05325166023528893
],
[
-0.008890874731726624,
0.06617248206201506,
-0.043845793540356746
],
[
0.16395667749204018,
-0.19391619996860798,
-0.08179013399461398
],
[
0.03997216951756341,
-0.019892368048552836,
-0.12769178162273492
],
[
-0.2516760324868956,
0.021278706873118194,
-0.08697244952650182
],
[
-0.04275127492459734,
0.008539147819262714,
0.08315744665578581
],
[
0.08735991477290762,
-0.09528868270168106,
-0.08021199087421671
],
[
0.0986848528674236,
0.03840996723676611,
0.07527804390770906
],
[
0.1339231072444274,
0.027288660512623967,
-0.0008541204701791741
],
[
-0.108393081294123,
-0.061580748926274596,
0.019814977843398134
],
[
-0.05843089044338324,
0.013209042491106283,
0.004341307687831233
],
[
0.05534813775300145,
-0.10343727995074445,
0.010750553648284712
],
[
-0.10586003045962414,
-0.04444408924598797,
-0.05505503199261486
],
[
0.2221425418041529,
0.18995284444548574,
0.0351948027335781
],
[
0.022809798805663944,
-0.07920514687625714,
-0.0422311407550692
],
[
-0.08503383774289226,
0.2517552224642632,
-0.06744106436179353
],
[
0.0021383864992414784,
-0.03416224770400568,
0.030486598624631368
],
[
-0.2686985351868211,
-0.13340991505343477,
-0.12344123387649708
],
[
0.05552194432670439,
0.023001088880863614,
0.015244327753580197
]
] |
[
[
0.00006886569132648157,
0.0000010521545250513454,
-0.00001597257675502783
],
[
0.0000010521545250513454,
0.0000377715451528645,
-2.745000095313695e-7
],
[
-0.00001597257675502783,
-2.745000095313695e-7,
0.00007159751083678646
]
] | false
| null | null | null | null | null | 0.401939
| 0.141618
| null |
CO_8295850235678655030001345
|
8295850235678655030001345008670760709995394915706350107310519422425903596595946243152623539790664466791078351000721403701429002657352635125181293441055637
|
8629789721478467598124696273117310737321110176657237235508464408150932034786716078426008406680912568012735058832425904235283305486342770340075246142244848
|
[
[
8.311067259782922,
0,
0
],
[
0,
7.4160234933751195,
0
],
[
0,
0,
8.311067259782922
]
] |
[
[
6.205819477078289,
-0.0421070986559539,
1.9373676897720653
],
[
2.077487662818609,
-0.008672364617364304,
6.220064496762346
],
[
2.067253439528114,
-0.0018051936067103847,
2.0751922208410623
],
[
6.2158018833418796,
-0.016764039763150353,
6.3565391609091435
],
[
6.2276484786139745,
3.710349321788813,
2.0877190686573024
],
[
2.0823994287695355,
3.7254964385336793,
6.268923158482593
],
[
2.0849399142541696,
3.7026640002343223,
2.0539228699525163
],
[
6.239830491938539,
3.705946688201618,
6.212818775348191
],
[
1.5269398035173636,
1.8598748105121081,
2.3638271676621887
],
[
5.688285445854263,
1.8149935925319638,
6.428224916854438
],
[
6.778012821239057,
5.620954560826901,
5.8931974520636
],
[
2.6326365871323407,
5.559575783055793,
1.8090051259348514
],
[
5.981327494000167,
5.609847374792215,
2.6985669456223698
],
[
1.8053115380453932,
5.579270108765857,
6.79250118897248
],
[
2.3306878757136156,
1.8583865555014343,
5.660323915564265
],
[
6.517682560364016,
1.8394785507623723,
1.5355139160559186
],
[
8.135743076882843,
4.066438359154683,
1.7059304220501632
],
[
3.969387016226643,
4.0513805387487,
5.839372645079346
],
[
0.1873750725164864,
3.359105706524856,
6.603609280192545
],
[
4.326624055396599,
3.3581242106475546,
2.466600828068593
],
[
6.635908289996886,
3.2702366789148143,
4.333002882629155
],
[
2.456364585188754,
3.3521678088981455,
0.1744496757808702
],
[
1.6623052726276704,
4.01668848467102,
3.982407824014402
],
[
5.860038612484831,
4.063841675608595,
8.123218439810493
],
[
0.09064717332220215,
0.362263314469491,
6.529430760910823
],
[
4.392893372453751,
0.3677052889172351,
2.5280306106603736
],
[
8.115788237636373,
7.055898270390933,
1.737104279568874
],
[
4.046115636897819,
7.076871430024242,
5.82761931660404
],
[
1.6734618581626561,
7.063179233264447,
3.9865888476875786
],
[
5.831417549141366,
7.039441736041935,
8.255584719011964
],
[
2.452645075080513,
0.36284765262462804,
0.1696079970601456
],
[
4.28029513295102,
1.9380743754581367,
4.375755336745102
],
[
0.27601169893573996,
1.8683231667238314,
0.21878146538605872
],
[
3.8733385384697785,
5.562565130213809,
3.9314640900510875
],
[
8.052712024309361,
5.537518133810908,
8.10708706550155
],
[
8.190467340810219,
5.4778142204496385,
3.828949660143583
],
[
3.926737727388592,
5.542228910590275,
8.053569111431594
],
[
0.3429755220173885,
1.9427937029125926,
4.424297970132796
],
[
4.356781868320668,
1.8715504347475609,
0.28333396527935745
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4429973645782432105334398
|
4429973645782432105334398297675065559766041250979117432491336377033986098795681254508264530690802787005075257539708625868699721852781541564634878895658638
| 2025-04-16T21:28:46
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,552.271495
|
[
[
0.000005913537270957557,
0.000006427757903214736,
-0.0000033424341096716627
],
[
-0.000005913537270957557,
-0.000006427757903214736,
0.0000033424341096716627
],
[
-0.000010541522961272166,
0,
0.0000012855515806429473
],
[
0.000010541522961272166,
0,
-0.0000012855515806429473
],
[
0.00000462798569031461,
-0.000005656426954828968,
-0.000011055743593529346
],
[
-0.00000462798569031461,
0.000005656426954828968,
0.000011055743593529346
],
[
-0.000011055743593529346,
0.000001028441264514358,
-0.000003856654741928842
],
[
0.000011055743593529346,
-0.000001028441264514358,
0.000003856654741928842
],
[
0.0071186133226522575,
0.000025196810980601766,
-0.01626608414987521
],
[
0.007098815828310355,
0.000023397038767701638,
-0.016265569929242954
],
[
-0.0071186133226522575,
-0.000025196810980601766,
0.01626608414987521
],
[
-0.007098815828310355,
-0.000023397038767701638,
0.016265569929242954
],
[
0.01594443914439835,
-0.000029053465722530607,
-0.007772959077199518
],
[
0.01596217975621122,
-0.00002879635540640202,
-0.007786585923954333
],
[
-0.01594443914439835,
0.000029053465722530607,
0.007772959077199518
],
[
-0.01596217975621122,
0.00002879635540640202,
0.007786585923954333
],
[
0.009060567540371493,
0.0008250670044566436,
0.003195109898529981
],
[
0.009055425334048921,
0.0008258383354050293,
0.003191253243788052
],
[
-0.009060567540371493,
-0.0008250670044566436,
-0.003195109898529981
],
[
-0.009055425334048921,
-0.0008258383354050293,
-0.003191253243788052
],
[
-0.003566120084703536,
-0.000827895217934058,
-0.008914014660178196
],
[
-0.0035656058640712784,
-0.0008260954457211579,
-0.008915043101442711
],
[
0.003566120084703536,
0.000827895217934058,
0.008914014660178196
],
[
0.0035656058640712784,
0.0008260954457211579,
0.008915043101442711
],
[
-0.00904822624519732,
0.0008312376520437297,
-0.0031933101263170813
],
[
-0.009045398031719904,
0.000842293395637259,
-0.0031837970446203234
],
[
0.00904822624519732,
-0.0008312376520437297,
0.0031933101263170813
],
[
0.009045398031719904,
-0.000842293395637259,
0.0031837970446203234
],
[
0.0035692054084970793,
-0.0008412649543727447,
0.008922756410926568
],
[
0.0035514647966842063,
-0.0008443502781662878,
0.00892069952839754
],
[
-0.0035692054084970793,
0.0008412649543727447,
-0.008922756410926568
],
[
-0.0035514647966842063,
0.0008443502781662878,
-0.00892069952839754
],
[
0.002534079275763378,
-0.000011312853909657936,
0.006435214102382466
],
[
0.0025266230765956486,
-0.00000462798569031461,
0.006421330145311522
],
[
-0.002534079275763378,
0.000011312853909657936,
-0.006435214102382466
],
[
-0.0025266230765956486,
0.00000462798569031461,
-0.006421330145311522
],
[
-0.006530344919350044,
0.000006427757903214736,
-0.0022743978564735024
],
[
-0.006527002485240373,
0.000011827074541915115,
-0.002257685685925144
],
[
0.006530344919350044,
-0.000006427757903214736,
0.0022743978564735024
],
[
0.006527002485240373,
-0.000011827074541915115,
0.002257685685925144
]
] |
[
[
-0.00005754929949304535,
0,
1.2550209204043828e-7
],
[
0,
-0.000057132105324070735,
0
],
[
1.2550209204043828e-7,
0,
-0.000057559614733487024
]
] | false
| null | null | null | null | null | 0.01776
| 0.008789
| null |
CO_1261904313568388144558358
|
12619043135683881445583580417364788341592138340286830661994200938532160741078136332074311572818279596467854836253967105263799989226100433267236564136544486
|
748262682485555624979334190695215091769924313768831549430279511302519988327831378707134126932618732498347933653150324122573437870222131827159493393951179
|
[
[
7.690646657,
-1.51e-7,
-0.14253026
],
[
2.03e-7,
7.523615694,
2.23e-7
],
[
0.176900541,
-2.66e-7,
7.68993329
]
] |
[
[
5.812210548778828,
-5.03265491242e-7,
1.8155858581912885
],
[
2.0553366492211724,
8.6265491242e-8,
5.731817171808712
],
[
1.9668869499518193,
-2.3215146476400002e-7,
1.8868506085406584
],
[
5.9006602480481805,
-1.84848535236e-7,
5.660552421459341
],
[
5.812210675650483,
3.7618076522027484,
1.8155860692328394
],
[
2.0553367253495174,
3.7618076247972523,
5.73181718376716
],
[
1.9668874252861932,
3.7618074944706814,
1.8868505823278063
],
[
5.900659975713807,
3.761807782529319,
5.660552670672193
],
[
1.5848176408323917,
1.8809028534783874,
2.1943156929889573
],
[
5.518593408250014,
1.8809031415369584,
5.968017821724829
],
[
6.2827302243528935,
5.642712423521588,
5.353088005307821
],
[
2.34895445693527,
5.642712135463017,
1.57938587657195
],
[
5.520874790533124,
5.642712854683205,
2.2100901231483383
],
[
1.7639993616072318,
5.6427130454625605,
6.126322180578128
],
[
2.34667237700099,
1.8809024223168156,
5.337312680278975
],
[
6.103548028955637,
1.8809022315374548,
1.421080618715808
],
[
7.662935727344883,
4.111239743404314,
1.5300203525133105
],
[
3.9060626221396193,
4.111240415695039,
5.446252082228914
],
[
0.20461121221631162,
3.4123753078872245,
6.017382909038498
],
[
3.961484778860374,
3.4123746355964903,
2.1011511707710793
],
[
6.1091384241366296,
3.4123754670415707,
3.7995659756523676
],
[
2.1753665996371097,
3.4123751639356827,
0.025864004639000814
],
[
1.7584090922230649,
4.111239584249956,
3.747837275209672
],
[
5.692180801362885,
4.111239887355846,
7.521539248360992
],
[
0.20461028846200313,
0.34943300040239217,
6.017382710749741
],
[
3.961483757595193,
0.34943157575010997,
2.1011504126850027
],
[
7.662936651099215,
7.174182923628566,
1.5300205508020932
],
[
3.9060636434048246,
7.17418434828084,
5.446252840315016
],
[
1.758407831470925,
7.174184005870865,
3.747836829287962
],
[
5.692182913266608,
7.174184008032067,
7.521538586069823
],
[
6.109139684888793,
0.34943191816008223,
3.799566421574103
],
[
2.1753644877334097,
0.3494319159988834,
0.025864666930195533
],
[
4.107267688245275,
1.8809042721848857,
3.878322881851253
],
[
0.1734956538076463,
1.880904081933218,
0.10462148402633091
],
[
3.7602797127547247,
5.642711004815115,
3.669080371148747
],
[
7.694051747192354,
5.642711195066782,
7.442781768973668
],
[
7.667362972080936,
5.6427107948352795,
3.5334357325216037
],
[
3.9104882114226123,
5.642710880284061,
7.449666069673416
],
[
0.20018442891906413,
1.88090448216472,
4.0139675204783964
],
[
3.9570591895773886,
1.8809043967159382,
0.09773718332658382
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__isostatic__AFM__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4429423270056753706872843
|
4429423270056753706872843575191914950908670469262027496631269584395296561674869310852648240324142527591786310277651110374732893884528042652462894465852871
| 2025-04-16T19:57:31
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,123.040418
|
[
[
0.000385151253560627,
0.000018769053077387032,
0.0019100725385192909
],
[
0.0005481591939861528,
0.0013701408746492531,
-0.0010250988304046863
],
[
-0.0003854083638767556,
-0.0009549077141015813,
0.00015529463094166802
],
[
0.0010994037117658484,
0.0009135129532048783,
-0.004236149568534639
],
[
0.00039183612177997034,
-0.0000195403840257728,
0.0019051874425128478
],
[
0.0005509874074635672,
-0.0013711693159137676,
-0.0010235561685079148
],
[
-0.0003956927765218992,
0.0009585072585273815,
0.00015992261663198262
],
[
0.0010886050784884476,
-0.00091505561510165,
-0.004228436259050782
],
[
-0.0002748509279414621,
0.000001028441264514358,
-0.0024461475476474
],
[
0.00027947891363177673,
0.000007199088851600505,
0.0024703159173634875
],
[
-0.0024916560736021605,
-0.00000899886106450063,
0.0005784982112893263
],
[
-0.0024934558458150607,
5.14220632257179e-7,
0.0006024094706892851
],
[
0.0007196517748439219,
0.000002056882529028716,
0.0024559177396602863
],
[
-0.0007643889698502965,
-0.000004113765058057432,
0.0018979883536612472
],
[
0.0007551329984696672,
-0.000013112626122558063,
-0.001778689166977582
],
[
0.0011721659312302394,
0.0000015426618967715366,
-0.00005810693144506121
],
[
0.00045508525954760334,
-0.00018100566255452698,
0.00007404777104503376
],
[
-0.0001879476410899989,
0.00023551304957378794,
0.0032120791793944685
],
[
-0.002076422913054489,
-0.000027253693509630485,
-0.0012454423713268872
],
[
0.0021257880937511774,
-0.00002699658319350189,
-0.0011037745871400344
],
[
0.0031755695145042084,
-0.0016429349200616865,
0.000809126164856671
],
[
0.0013850532729847115,
-0.0016455060232229725,
-0.00016506482295455444
],
[
-0.0017300953172292785,
0.0006129509936505573,
-0.0016372784931068577
],
[
-0.0001879476410899989,
-0.00022702840914154448,
0.0032159358341363967
],
[
-0.002055596977448073,
0.00003393856172897381,
-0.0012541841220752592
],
[
0.0011662523939592819,
0.000002056882529028716,
-0.00005450738701926097
],
[
0.0004612559071346895,
0.0001799772212900126,
0.00007353355041277658
],
[
0.00138351061108794,
0.0016429349200616865,
-0.0001635221610577829
],
[
-0.0017347233029195931,
-0.0006114083317537857,
-0.0016295651836230002
],
[
0.002129387638176978,
0.00002751080382575907,
-0.0011094310140948634
],
[
0.0031760837351364657,
0.0016357358312100861,
0.0008073263926437708
],
[
-0.0012860658012752043,
-0.00000925597138062922,
-0.0010027302329014987
],
[
-0.00017920589034162686,
-0.000002313992845157305,
-0.00044968594290890294
],
[
0.0022054922917510403,
0.000007199088851600505,
0.004172900430767007
],
[
0.0026744615083695873,
0.000005913537270957557,
-0.0018617357990871166
],
[
-0.005123437269494402,
0.000006170647587086146,
0.003305924444781403
],
[
-0.004643926529914582,
0.000005656426954828968,
-0.0015151510929457775
],
[
-0.001996975825370754,
-0.000003085323793543073,
0.0014105071942814417
],
[
0.0006790283448956047,
-0.000005399316638700379,
-0.0012284730904624003
]
] |
[
[
0.00005113207380049363,
0,
-0.00001467973328633729
],
[
0,
0.000015855097627775367,
0
],
[
-0.00001467973328633729,
0,
0.000060595160767908025
]
] | false
| null | null | null | null | null | 0.006097
| 0.002462
| null |
CO_9327409764033259875318014
|
9327409764033259875318014935761912237173266499065381562838819289786117552666115783636852875258012279683772830966140818197474987855325352088152675588908237
|
6390042394666760521802932978601206296309672980173805009442355055132532856210380751852893703388772545895789260984667569396031747786217035401030491957609206
|
[
[
8.311067259782922,
0,
0
],
[
0,
7.4160234933751195,
0
],
[
0,
0,
8.311067259782922
]
] |
[
[
6.252665971237471,
0.025148202875515113,
2.0798657168047177
],
[
2.062017733108603,
0.01947596089830174,
6.28063881289001
],
[
2.105169060275548,
0.0063902613718419534,
2.0672420367438336
],
[
6.230323944141975,
-0.026064052112852967,
6.207763610242765
],
[
6.252665705283319,
3.6828638775331015,
2.079866539600377
],
[
2.0620173674216433,
3.6885359044456343,
6.280638954178153
],
[
2.10516908520875,
3.7016217819566575,
2.067242086610237
],
[
6.23032486667044,
3.7340753315909323,
6.207763460643554
],
[
1.52182597058815,
1.8540060735764143,
2.381690560077003
],
[
5.682867751994965,
1.8540058288476389,
6.391029333730122
],
[
6.824511887853578,
5.562017590367246,
5.963652172726374
],
[
2.633008415970476,
5.562017723855669,
1.8043957249219031
],
[
1.7815702762881735,
5.562017538455081,
6.770744601765829
],
[
2.3241750574546973,
1.8540060958244846,
5.6548180579034755
],
[
6.524265457542069,
1.8540066075301056,
1.3615893085713198
],
[
8.128058098941874,
4.139188919262696,
1.7542360071774734
],
[
3.9803859325046433,
4.0544152423064,
5.920213000055954
],
[
0.1434038502532963,
3.333769240476938,
6.578834720065051
],
[
4.342989377937839,
3.44540509682649,
2.5093462343995037
],
[
6.625126982392948,
3.4767704710855116,
4.118164503371694
],
[
2.4490428258202397,
3.344534866717589,
0.17745632071703832
],
[
1.7528259348840443,
4.085531408511951,
3.995810683253025
],
[
5.848800478757893,
4.092898478834247,
8.284632755124834
],
[
0.1434039084307671,
0.37424186101657786,
6.578834196467813
],
[
4.342989560781318,
0.2626077474325468,
2.5093453451153067
],
[
8.12805841476243,
6.984846298551913,
1.75423525918142
],
[
3.980386597390024,
7.069620338893359,
5.920212792279273
],
[
1.7528264834144833,
7.038504625065242,
3.9958099020127027
],
[
5.848801235065014,
7.031136182778601,
8.284633087567524
],
[
6.625127547545521,
0.23124056366379273,
4.11816402964086
],
[
2.4490427343984997,
0.3634774435877559,
0.17745588854154082
],
[
4.361062899066182,
1.8540064443775888,
4.334891589286076
],
[
0.2647408279148651,
1.8540058362636624,
0.2014108029048078
],
[
3.7087443007779717,
5.562017353054494,
4.067203366033538
],
[
8.030133838237678,
5.562017345638471,
8.123991585153401
],
[
8.211809338737684,
5.562017590367246,
3.882195110940225
],
[
3.9239405462805723,
5.562017486542916,
8.07156055245968
],
[
0.19549126187116192,
1.8540055692868165,
4.416293498144227
],
[
4.438458856882982,
1.8540061699847195,
0.19726900746909676
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4431816032093528034965820
|
4431816032093528034965820540107795774983237054216254220719482392096102140312929871605991320161674101681524526541901116046494804495225355320880441103952346
| 2025-04-16T16:41:55
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,122.769031
|
[
[
0.029132398589582085,
0.07947151316376636,
0.0741866106157432
],
[
-0.018810704948599863,
0.03909568044988105,
0.07467691998860042
],
[
0.05637889301036097,
-0.026645884722302497,
-0.1024530616606042
],
[
0.030831640668875927,
-0.03884782610513309,
0.046982796507441665
],
[
0.04370463997680215,
-0.036416848066137285,
-0.023924629136397507
],
[
0.025695604993891227,
-0.0422329405272821,
-0.02040273202606809
],
[
0.09643076672592425,
0.012629772948868571,
0.01414672381402725
],
[
-0.04348429643587995,
0.01662192482739718,
0.06469461196490793
],
[
-0.0017779178360291961,
-0.10703708148686084,
-0.022185534958103728
],
[
-0.03066040519833429,
-0.019622402216617818,
0.013283604482783574
],
[
0.011341393154748209,
0.04797061434200771,
-0.01983014735204972
],
[
-0.06068703346741162,
0.06468612732447568,
0.05565589880140738
],
[
0.04580188882546306,
0.06414773832250244,
0.03135460305188149
],
[
0.01737654360523459,
0.056236453895225726,
0.051373469375969594
],
[
0.028555443040189532,
-0.0661179746749958,
0.08662303660688307
],
[
-0.09569491700116423,
-0.10220649286743688,
-0.026332467246941747
],
[
-0.04550981150634097,
-0.03236684636647974,
-0.010110606071440651
],
[
0.05821903154289328,
0.07930336301701826,
-0.03465769928318547
],
[
-0.049571383170224304,
0.03831869307454046,
0.11554537606818809
],
[
0.02138515054399543,
0.021011055034028333,
-0.09864808609221722
],
[
0.013138080043854793,
0.016530393554855402,
-0.11262023200159313
],
[
0.05101788580876375,
0.05519721399743398,
-0.01757863231371166
],
[
-0.02406192604521017,
-0.009767106689092855,
-0.022437503067909745
],
[
0.027772542127577977,
-0.018936431893186743,
-0.13217732819791428
],
[
-0.0737207267229182,
-0.0012061044929592133,
0.026696792564895957
],
[
0.07534180726610895,
-0.05258265919272234,
0.045611370081211765
],
[
-0.08371460471083646,
-0.019189428444257275,
0.0019429826589837506
],
[
-0.03737149866992273,
0.048987485642296276,
0.03103732892177881
],
[
-0.024358374239706437,
0.05003906683526221,
0.0015179793064231922
],
[
0.004567050545392135,
0.015494496091173315,
-0.10651231933164237
],
[
-0.019747614940572443,
-0.0058734280616414974,
0.07078735512620712
],
[
-0.05258265919272234,
0.012655226870165301,
0.09727460278345827
],
[
0.052342518157458245,
0.015048152582374083,
-0.0984331418679337
],
[
-0.08786539365441642,
-0.03113323106969477,
0.09787444115098629
],
[
0.016296423167178387,
-0.10364605352744084,
-0.08107253910229908
],
[
0.14439418197908035,
-0.007522276518974142,
0.008891903172991137
],
[
-0.054035332478848876,
0.012829547664500486,
0.008781602847371972
],
[
0.03361537406160017,
-0.03381694854944499,
-0.002815100851291926
],
[
-0.07968465761583696,
0.008893445834887909,
-0.08674773511020545
]
] |
[
[
0.000045252386748736104,
0.000001810324697514815,
6.521524234795375e-7
],
[
0.000001810324697514815,
0.00004510224269341832,
-7.810929290005357e-7
],
[
6.521524234795375e-7,
-7.810929290005357e-7,
0.00004820426472179682
]
] | false
| null | null | null | null | null | 0.144863
| 0.092153
| null |
CO_1091680028361092675486249
|
10916800283610926754862494366786326709437714738457210058765300657587008851430555213903946391444958290453252402474807211020116329282080097010279527363135450
|
9255312744455557997366979774786943172731513253109489655286865630952528568965874599224954945125327981559832425483631529684773784959841298512102710843139053
|
[
[
8.360040981041315,
0,
0.2571427284316824
],
[
0,
7.659054379757835,
0
],
[
0.6040227823038904,
0,
8.342158755130994
]
] |
[
[
6.362607689160768,
-0.052477542893786755,
2.149148580203086
],
[
2.540399349523941,
-0.010077255278133157,
6.309590844934692
],
[
2.213755839445719,
0.0015743339458679827,
2.1509819020073415
],
[
6.722482130611512,
-0.004912318343762802,
6.557084806548305
],
[
6.414332084778569,
3.8243211927540175,
2.284826418290958
],
[
2.557549356458658,
3.8611536924930343,
6.379474383934886
],
[
2.2591571721393953,
3.8150497236100156,
2.1271673646608558
],
[
6.737001142861785,
3.830250059090334,
6.404388931930343
],
[
1.7220173064974442,
1.9272443304134492,
2.419459092487385
],
[
6.177469098977696,
1.9499761587228304,
6.608329380447344
],
[
7.2927702848768785,
5.721480412906331,
6.085766239271935
],
[
2.7668152377240904,
5.736725033039073,
1.8991162390414837
],
[
6.195610803234903,
5.755410077422039,
2.899199431362842
],
[
2.2985268258494727,
5.757334613970366,
6.878071093069874
],
[
2.765221833726686,
1.9451746515778339,
5.776385912733607
],
[
6.669593801380444,
1.9123459148567814,
1.7326084040436616
],
[
8.28172759911617,
4.197792998096838,
1.8495236974131712
],
[
4.383281914992721,
4.200888711286592,
5.861919734239311
],
[
0.7039097959490401,
3.470227683442292,
6.753164918329524
],
[
4.548832208230934,
3.4832309732194497,
2.7115190620483123
],
[
7.124463517465582,
3.381781903823809,
4.543015439413977
],
[
2.5984776270447103,
3.4589670583081595,
0.26020026590989126
],
[
1.8662392649289856,
4.123957301273843,
4.020968183440566
],
[
6.37772084272386,
4.197318894971677,
8.306904253881378
],
[
0.6517996812289758,
0.37558901306312614,
6.709213235553443
],
[
4.577104640479196,
0.3793174943485729,
2.7748306791323527
],
[
8.268507281586805,
7.286777723896649,
1.8786602830049566
],
[
4.436651230936155,
7.3184480363018185,
5.869332084827684
],
[
1.8276520780138754,
7.306576624558064,
4.031744179648482
],
[
6.320965459476622,
7.239327500048137,
8.51915479981014
],
[
2.5924859431279517,
0.37838026352317633,
0.27588534159027395
],
[
4.755712046298749,
2.0088440412974227,
4.601311395935674
],
[
0.39749714619159426,
1.9106531183168216,
0.30831151244381716
],
[
4.099567738054285,
5.778415303336559,
3.9988183422636623
],
[
8.55502628136565,
5.7196681504361555,
8.293133978880919
],
[
8.418332789991855,
5.622016156816986,
3.9732116270210978
],
[
4.488227778643861,
5.746271546484906,
8.107981407144825
],
[
0.7294629068568014,
2.0092246733229335,
4.5907774265486845
],
[
4.498924857883717,
1.9285825969852244,
0.5089099023419704
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4412506146772809390648509
|
441250614677280939064850935195446280981843770755372121433157070625348541658383945152899734390789607747393101403378032658048378180723745236352030273017075
| 2025-04-16T18:09:14
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,124.726408
|
[
[
-0.002133758513551164,
0.009273969102758222,
-0.06854586739019806
],
[
-0.02137872278609221,
0.02138283655115027,
0.07413416011125297
],
[
0.052876279173741186,
-0.020836991350009278,
-0.051281166772479424
],
[
-0.03553804500560977,
-0.035687168988964346,
-0.030202748835625407
],
[
0.03888999219697818,
-0.008293607467359911,
-0.04434381622269783
],
[
-0.0220207272454653,
-0.00418318484341215,
-0.06551273699082912
],
[
0.05485500016666681,
0.0024291782667829136,
0.001717239801422849
],
[
-0.033210425313697646,
0.007428174143271078,
0.03298005447044643
],
[
0.0029161452055304618,
-0.09177064224609356,
-0.001147997561514152
],
[
-0.0307593926700438,
-0.02966178873049085,
0.02156847019939511
],
[
0.01300566823104857,
0.0429739324583647,
0.005574665874300077
],
[
-0.044563388432671644,
0.05334242017688233,
0.04699822312640938
],
[
0.0547567840259057,
0.08565604470792344,
0.04900934001916721
],
[
0.0057117056727966145,
0.032342163776131395,
0.002300880219034747
],
[
0.020475751355848608,
-0.05054146039297747,
0.08359273442099152
],
[
-0.06352476002652285,
-0.08254809520656106,
-0.029832509980400233
],
[
0.002202664078273626,
-0.04081163469972326,
-0.027532401092313873
],
[
0.030266512194025295,
0.0666170257986014,
-0.008045496012295822
],
[
-0.05064456162974504,
0.0340005253151608,
0.07929539259721828
],
[
0.03991072015200868,
0.025357247817866007,
-0.0725084515823719
],
[
-0.011567650232941368,
0.034258149851921646,
-0.048880784861102915
],
[
0.0486360158401485,
0.026155575349445275,
0.011788250884179698
],
[
0.002063824507564188,
0.007010884100194377,
0.022350085560426027
],
[
0.016916059029048285,
-0.04248722262993328,
-0.0706649706157299
],
[
-0.027433156510288235,
0.008307748534746983,
0.026211111177729052
],
[
0.055935120604723026,
-0.043980776456324255,
0.03880771689581704
],
[
-0.0422365400717079,
-0.007987903301483017,
0.010950328363916625
],
[
-0.05711345718354035,
0.049349496967405336,
0.023963709904449054
],
[
0.020817193855667375,
0.04006035835599552,
-0.0059215076907575435
],
[
0.0546552254510349,
0.05523578054485326,
0.03324642075795564
],
[
-0.015067435856083727,
-0.008081234346237696,
0.025585047557955938
],
[
-0.04210541381048233,
0.013160191531041851,
0.05888469015135021
],
[
0.06566160386386756,
0.009160069232713257,
-0.0799260842026817
],
[
-0.06372736295563218,
-0.015442816917631467,
0.07228322294544326
],
[
-0.051450859581124296,
-0.03963304101058981,
-0.045066810431651415
],
[
0.12094237871404333,
0.006827307334478564,
0.02651270157854789
],
[
-0.039741798674312205,
-0.0023569302679507793,
-0.0014920111644942046
],
[
-0.014415661204697753,
-0.06218752927233807,
-0.031256386911120364
],
[
-0.03286126950439502,
-0.04383602334834386,
-0.06559295540946122
]
] |
[
[
0.000029225941515846168,
0.0000019031618614899335,
9.6218270564336e-7
],
[
0.0000019031618614899335,
0.000028511324580803124,
-7.312359335324165e-7
],
[
9.6218270564336e-7,
-7.312359335324165e-7,
0.00003227466813527599
]
] | false
| null | null | null | null | null | 0.124002
| 0.070554
| null |
CO_4201822822460490730343308
|
4201822822460490730343308339433477864987427791399349902769195725051293102211190076379451158568744132807373493525359543943147310373362950150268716470886482
|
3750198337380886883463499163897970938046352173615566959752020896127016459806857037547066623449649177525010477988107673477324090807102555350674256702986105
|
[
[
8.104942975788315,
0,
0.11382087753289528
],
[
0,
7.666786905781147,
0
],
[
0.4502336307196032,
0,
8.093230173620887
]
] |
[
[
6.155073507211616,
-0.03522082037223949,
2.037749723842401
],
[
2.362573827586069,
-0.0031152455234260534,
6.080294602647214
],
[
2.125249005471026,
0.0012933486170707508,
2.0539231239442013
],
[
6.41274247409397,
-0.004882616241307441,
6.220551094218032
],
[
6.189184998358001,
3.8309472265261197,
2.119946535163787
],
[
2.3730093177969405,
3.860637433827775,
6.14812153944863
],
[
2.15356714187005,
3.8214507149245525,
2.029683849206693
],
[
6.424590321276114,
3.8363268115614466,
6.112998529604838
],
[
1.6830822438548736,
1.9276622097515757,
2.329571729270916
],
[
5.922803585719343,
1.9535365728755676,
6.316526254521459
],
[
6.927994497182023,
5.720867692036179,
5.792127884679736
],
[
2.607654612779681,
5.7427030691496155,
1.7928284540127666
],
[
5.967676891095359,
5.786274653487862,
2.7007188194256857
],
[
2.109734300323998,
5.762367173877399,
6.594802890430721
],
[
2.58470639227457,
1.9455517983160824,
5.612038172988407
],
[
6.454246569717635,
1.8840904490772306,
1.6460565939464422
],
[
8.061575909807413,
4.1915214511204635,
1.7227582815794604
],
[
4.219808754265946,
4.205688645972901,
5.696817116151899
],
[
0.5087774762043213,
3.475512693204821,
6.483969854270594
],
[
4.313114181881773,
3.4953850355317533,
2.4798034297855835
],
[
6.75048550484476,
3.4015557309958115,
4.235565657515374
],
[
2.4470900313348536,
3.4572775472208965,
0.15731664506323778
],
[
1.818841500181751,
4.114398565926582,
3.932460032754145
],
[
6.124948867238894,
4.190988072755428,
8.031383986992093
],
[
0.44457795523411664,
0.37837175038168624,
6.411131692245743
],
[
4.343712153326736,
0.38239242810511126,
2.573839154596268
],
[
8.046596941591037,
7.296603697821328,
1.7799931997820357
],
[
4.285711021294445,
7.337054148543804,
5.682025088336384
],
[
1.8010710316334486,
7.314070386420112,
3.943345701793066
],
[
6.0526358629445,
7.229469347945479,
8.168668662531113
],
[
2.435895178773666,
0.380414289748403,
0.1676519834285364
],
[
4.48466736017764,
2.0097942438378587,
4.333653014659619
],
[
0.33435633901512346,
1.9140491242559656,
0.2341813383764949
],
[
3.9497133456888274,
5.7778638509135956,
3.878955187904376
],
[
8.209671090434744,
5.7298587170434745,
7.971634969781492
],
[
8.160320443210933,
5.651934039274986,
3.7946421420461593
],
[
4.272314356380499,
5.746033023040338,
7.838016854858962
],
[
0.5568001839437499,
1.9985225107286182,
4.395803159040992
],
[
4.304491736374622,
1.9243597872926315,
0.3681661062131584
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4418075521304808457615441
|
4418075521304808457615441216126584980025282407701441093769568911761828916268139024535129920320545747236449857685872325540570034095701344117140035343777445
| 2025-04-16T17:11:48
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,135.543107
|
[
[
0.001959180608899851,
-0.0014758132145781034,
0.0006183503102892575
],
[
0.00019874627436739965,
-0.0012423570475333442,
-0.007308360735955155
],
[
-0.0015953695115778976,
-0.00034169961013489535,
0.009011459469990933
],
[
0.0027299973366533632,
-0.0000586211520773184,
-0.003031844847788327
],
[
0.00041086228517348596,
0.002642579829169642,
0.0008746892954694614
],
[
-0.0017545207972614943,
-0.00003316723078058804,
-0.00189027504417739
],
[
-0.0005525300693603387,
0.0007438201445600093,
-0.003184568375568709
],
[
-0.0009500226180951379,
-0.0018121135080742985,
-0.0016082250273843272
],
[
0.0005234766036378082,
0.004819275765514281,
-0.001724696000590578
],
[
0.001380939507926654,
-0.004672979995637113,
0.0022497152661251577
],
[
0.0033393487858781198,
-0.0014752989939458465,
0.005330925294610173
],
[
-0.0006857132131149481,
-0.0031979381120073955,
-0.0038111462159740816
],
[
-0.0027953033569500245,
-0.0014863547375393756,
0.002811758417182254
],
[
0.005742044690099788,
-0.003941501146251277,
0.0015606596189005379
],
[
0.001727781324384121,
0.004459321322934255,
0.0018244548032484707
],
[
-0.003753810615477406,
-0.0030614125341431146,
-0.0011932489771527837
],
[
0.0014318473505201147,
0.0017979724406872262,
0.0031339176432913767
],
[
-0.0056556556238805825,
-0.004254661511295899,
0.0015256926159070497
],
[
0.001802343316061412,
0.0017367801854486218,
0.004590704694475966
],
[
-0.003021303324827055,
-0.0000853606249546917,
0.0012379861721591582
],
[
0.0009536221625209383,
-0.0025893579937310246,
0.003117462583059147
],
[
0.002740024638982378,
-0.002379813086086224,
0.0013146050463654778
],
[
-0.0022990804468218467,
0.004130991449238047,
-0.0031768550660848513
],
[
-0.005514244950009858,
0.0010592945024497885,
-0.002962939283065865
],
[
-0.0006764572417343189,
-0.002364900687750766,
-0.0038378856888514547
],
[
0.0021633261999059517,
0.00027947891363177673,
-0.007609694026457862
],
[
0.003058070100033443,
0.002607869936492283,
-0.0007780158166051118
],
[
0.0029626821727497367,
0.00007610465357406248,
0.004902836618256072
],
[
0.006048263076608938,
0.0023895832780991104,
0.0015560316332102237
],
[
-0.0007296790771729369,
-0.0028924910564466313,
0.0007517905643599956
],
[
-0.003012304463762554,
-0.00018229121413516992,
-0.004872240490636771
],
[
0.00126318298313976,
0.005475164181958312,
-0.007608922695509478
],
[
-0.0018056857501710837,
0.002718170262111448,
0.003063726526988272
],
[
-0.0051437489844685606,
0.0008399794027921018,
-0.004164672900650892
],
[
-0.00047334009199273325,
-0.00035352668467681053,
0.0030112760224980397
],
[
0.00015220930714812496,
0.004192183704476651,
0.0017254673315389639
],
[
0.003128004106020419,
-0.0018969599123967332,
0.00460433154123078
],
[
-0.005470021975635741,
-0.003442707132961813,
-0.00409396756371553
],
[
0.0021723250609704523,
0.003273014324316944,
0.004039974397328527
]
] |
[
[
0.0000670284323900357,
9.558789475956666e-7,
-0.000010393177813905883
],
[
9.558789475956666e-7,
0.00004129190748804446,
-3.0200731737584916e-7
],
[
-0.000010393177813905883,
-3.0200731737584916e-7,
0.00007288748896090986
]
] | false
| null | null | null | null | null | 0.009459
| 0.005201
| null |
CO_1180819300491048084636451
|
11808193004910480846364518695374700575666907588299209611496506070766324691401624972308763383579400855599392015570797999355888874436167008886902390317128069
|
1187477622727543121215942142583815005279713856911252380444361658249166683408190258985707719929809288178109989645555188191542893343676982908879154639866243
|
[
[
8.231153563663412,
0,
0
],
[
0,
7.461886413910556,
0
],
[
0,
0,
8.231153563663412
]
] |
[
[
6.178010959286194,
-0.035705701055815886,
1.9900546891850663
],
[
2.0256924151216067,
-0.0003813770146149685,
6.187829927065748
],
[
2.0666597800660056,
-0.010477204866226157,
2.0416441684868403
],
[
6.1169518258997995,
-0.0018612929470858493,
6.220977729049281
],
[
6.198533743853398,
3.7112938438471867,
2.0993546134377756
],
[
2.0343996668385462,
3.768805079785485,
6.2230211540772284
],
[
2.0930970353329186,
3.7289409067406285,
2.0276623194859233
],
[
6.172230467073041,
3.711345532334376,
6.121800321057248
],
[
1.6069114552040291,
1.8445408553870053,
2.2983680451742394
],
[
5.572835321140619,
1.8501525670645869,
6.368375835661781
],
[
6.66146117069396,
5.630546180307467,
5.777517614185607
],
[
2.601991512103984,
5.617421401137062,
1.8276012100615693
],
[
5.997024050175681,
5.632698800223924,
2.7242829541165983
],
[
1.7472406059802874,
5.646356358084283,
6.68090337765248
],
[
2.244586239276552,
1.8611878091062772,
5.721718558328304
],
[
6.468812396139063,
1.8359259060512123,
1.5058274733431976
],
[
8.101824954529619,
4.05331395937949,
1.6989714011718704
],
[
3.9227153636556453,
4.090930149599518,
5.820674638832164
],
[
0.13666330776283794,
3.4448171052569,
6.552374071147793
],
[
4.283755851374087,
3.4106074452700956,
2.3952603697008508
],
[
6.547833355284397,
3.2436565492467015,
4.248700356084872
],
[
2.437172094893608,
3.4099624995035684,
0.14006053531086163
],
[
1.6947971033405156,
3.962188342904943,
3.9634905229331787
],
[
5.840649590742785,
4.068377933591141,
8.036965802095562
],
[
-0.16015821372111602,
0.4093318378579495,
6.375545754827636
],
[
4.335409525442505,
0.36490436310043917,
2.534118317013754
],
[
8.104121792082331,
7.094087599993934,
1.8085125229174557
],
[
4.198880517181212,
7.142351260404381,
5.759807348941878
],
[
1.7529949642808769,
7.1442802550469,
4.071520874060228
],
[
5.767688505624862,
7.0220273943204985,
8.217188670838837
],
[
2.364765089877823,
0.3544973074283902,
0.044377202619681574
],
[
4.1648127356261755,
1.9442889129313043,
4.333403807329033
],
[
0.24065746335302413,
1.8950644525643154,
0.1629204983143923
],
[
3.940445424823694,
5.615325319933962,
3.927127978076129
],
[
7.898654288143137,
5.572870365002424,
8.036404289261757
],
[
8.166093513464329,
5.5312483132942925,
3.848310032102288
],
[
3.9311755161426034,
5.565423842612639,
7.971047966921303
],
[
0.30003224755453217,
1.9355260839305604,
4.323325805146829
],
[
4.325258488234731,
1.8810068853589668,
0.25514481218774626
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4423231769492128827706456
|
4423231769492128827706456085056874458842575230406545100795543795780647924931555123586322401214832283995181973116285714805869426024172123486567946655565784
| 2025-04-16T16:29:01
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.420763
|
[
[
0.0532532028971857,
0.02765684248532011,
0.11709420861254673
],
[
-0.025973798355942365,
-0.038567575860552934,
-0.05323880471948251
],
[
0.007190861321484389,
-0.0011112307863077636,
0.049968618608642976
],
[
0.002035285262473914,
0.04625697408501066,
-0.003359146280220021
],
[
-0.0010412967803207873,
-0.010800175939297527,
0.06807946927674081
],
[
-0.018391100912678003,
0.034306743701669945,
0.03425712141065713
],
[
0.016805244482796865,
-0.01776323752069199,
-0.023646178664030244
],
[
-0.03001762940801282,
-0.013603192605731411,
-0.055223953470311345
],
[
0.022554488261748253,
0.02236936883413567,
0.05239059778657429
],
[
-0.024367373100770938,
-0.0013030350821396914,
-0.029337315511536573
],
[
-0.0055420128641517465,
0.03070385684176002,
0.07532998019156704
],
[
0.030758364228779287,
-0.09258233951411152,
-0.0025849871183568386
],
[
0.028547472620389543,
0.013765943435840809,
-0.022072663529323275
],
[
-0.004638270102959754,
-0.040226965840846854,
-0.0317837201695001
],
[
-0.05600762571387129,
0.004975341727404335,
0.006420301704047007
],
[
0.059832141666284054,
0.002809187314020968,
-0.006471209546640468
],
[
0.07824483984551686,
-0.009586872357486715,
-0.03180428899479039
],
[
-0.08351123045077877,
-0.008717325268339824,
-0.026544583257747834
],
[
0.027310514889494902,
0.019995212175004273,
-0.004714117646217688
],
[
-0.07587685383397255,
-0.015905872596979058,
0.052804031174909054
],
[
0.02861200730973782,
0.010259730054795232,
-0.06053148172615382
],
[
0.020262606903778006,
0.007612779350251404,
0.023746708797636525
],
[
-0.011477147401664105,
-0.0015442045586683082,
-0.04179276766606996
],
[
-0.01870323283645811,
0.02495949815881508,
0.04936800891016659
],
[
0.07851737678061316,
0.00011492831130947949,
-0.02900358632120166
],
[
0.0052234531824684235,
0.04343338859328649,
-0.004924176774494745
],
[
0.06769226114065116,
-0.00778350060016079,
-0.016803444710583967
],
[
-0.09371156802254829,
0.0007263366430632652,
0.061146232492017276
],
[
-0.013575167581273395,
-0.008340658655211443,
0.013489035625370318
],
[
-0.09825804974265014,
-0.014271422317349614,
-0.11575157854172323
],
[
0.03518246143840393,
-0.019854572832081935,
0.0017712329678098528
],
[
-0.058746107690956895,
-0.0012647256450365315,
-0.07612059441366245
],
[
0.01842606791567149,
0.028432030088447805,
0.041893554909992366
],
[
0.03399615443978661,
-0.01928815880565065,
-0.06979568063689916
],
[
0.02526520232469197,
-0.04213446727620485,
0.014809554209006754
],
[
-0.03461784718418554,
-0.02235831309054214,
-0.015168223100006133
],
[
-0.0009801045250821831,
0.012591206401449284,
0.0440558526686338
],
[
-0.013035235917403357,
0.048747087496716045,
-0.06532581779100362
],
[
0.028761131293092403,
0.007291648565406797,
0.07937381124363749
]
] |
[
[
-0.000030227092907602537,
-6.532985613063909e-8,
-0.0000013994342865879005
],
[
-6.532985613063909e-8,
-0.000012356511911305614,
-0.000001655596090889617
],
[
-0.0000013994342865879005,
-0.000001655596090889617,
-0.000025487812993564073
]
] | false
| null | null | null | null | null | 0.152502
| 0.065858
| null |
CO_4849832920571559094237117
|
4849832920571559094237117755422576976949390195030176667426031771703541630187102023437903274607539138251362433866543923296294310206209029448005877127672939
|
1874186741728223180700079957419512571381267682293334229744420213468304477373003438732875984963469778664994245963391252252964026995146017208588681731036738
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.760553254476277,
-0.01960893111384255,
1.9188727394567517
],
[
1.908492692820214,
-0.00018955231014273048,
5.741130101535052
],
[
1.9365533700889943,
-0.0023808875152989636,
1.9323767362407402
],
[
5.725149894019004,
-0.003955069501222059,
5.744066667904585
],
[
5.76626032061442,
4.018737282608387,
1.9134105768284235
],
[
1.9062182077961887,
4.029958315204987,
5.783481264750468
],
[
1.9279053122641354,
4.014170841859772,
1.887633828237463
],
[
5.7528244057147555,
4.029181555471431,
5.744256710426339
],
[
1.5269347152579356,
1.9290283433553639,
2.234013200712875
],
[
5.290418454945193,
1.8832084409793044,
5.908890247555838
],
[
6.195865589597497,
6.1641886785387,
5.399549976162566
],
[
2.347413579830777,
6.105686269878409,
1.6353731782579999
],
[
5.521445049775406,
6.17482533848419,
2.485950646160168
],
[
1.6233457452238162,
5.988037292711792,
6.184916076595541
],
[
2.134353582777006,
2.0677987351639073,
5.340598271705732
],
[
6.103106992496471,
1.8607377550254998,
1.5834904816484756
],
[
7.660694331890902,
4.403666540867351,
1.589464706261981
],
[
3.8024414044812387,
4.397453788034113,
5.467216500174952
],
[
0.014889992080527393,
3.645798187688958,
6.057925385945575
],
[
3.870623530761072,
3.6494610266967853,
2.1836508545807027
],
[
6.070979213659261,
3.634865828066969,
3.818221931448142
],
[
2.227584543293871,
3.545149741559512,
0.029801141519692376
],
[
1.6143231151638429,
4.301518355639417,
3.7988901010965517
],
[
5.453440123785994,
4.389099979059174,
7.680256312933711
],
[
-0.10061741012193527,
0.4810014583792161,
5.90652495881149
],
[
3.9603934600033632,
0.44630908126628244,
2.3378917593719
],
[
7.596202505949358,
7.59414052528593,
1.686141276117515
],
[
3.8996676985703056,
7.6487663868347875,
5.369162067566538
],
[
1.6418145674956328,
7.613925951090177,
3.7847365788547087
],
[
5.402972785150123,
7.534963617488478,
7.675245612831041
],
[
2.1887128343220916,
0.43355232482701017,
0.05394906551408168
],
[
3.8806359735984217,
2.115521050824503,
3.9500858021598644
],
[
0.22058343314716344,
1.989722151464943,
0.0995856969940738
],
[
3.652794205399593,
6.036812288620442,
3.7364033847627685
],
[
7.456752427776452,
6.032667971968702,
7.567281020121164
],
[
7.641238530880992,
5.959694749347795,
3.640628179228475
],
[
3.715091214265482,
6.006846938493454,
7.474779380258786
],
[
0.14146370658637786,
2.0838206915587687,
4.018273335443197
],
[
3.966947007110923,
1.971956994804563,
0.1894565838246596
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4430256941701604599504516
|
4430256941701604599504516372148343615211885178422220825317170513297293600141052142686203250719080531277981859405485951312173812340577412983239675988367436
| 2025-04-16T17:36:02
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.834567
|
[
[
-0.000005399316638700379,
0.000002056882529028716,
0.000020054604658029976
],
[
0.000005399316638700379,
-0.000002056882529028716,
-0.000020054604658029976
],
[
-7.713309483857683e-7,
-0.000002313992845157305,
0.000007970419799986272
],
[
7.713309483857683e-7,
0.000002313992845157305,
-0.000007970419799986272
],
[
-0.000006427757903214736,
-0.000002828213477414484,
0.000020311714974158565
],
[
0.000006427757903214736,
0.000002828213477414484,
-0.000020311714974158565
],
[
-7.713309483857683e-7,
0.000002828213477414484,
0.000008227530116114864
],
[
7.713309483857683e-7,
-0.000002828213477414484,
-0.000008227530116114864
],
[
0.0005044504402442926,
-0.000005399316638700379,
0.005715305217222415
],
[
0.0005095926465668643,
-0.000006427757903214736,
0.005715305217222415
],
[
-0.0005044504402442926,
0.000005399316638700379,
-0.005715305217222415
],
[
-0.0005095926465668643,
0.000006427757903214736,
-0.005715305217222415
],
[
-0.005716076548170801,
-0.000012855515806429473,
-0.0005126779703604073
],
[
-0.005707591907738558,
-0.000013883957070943831,
-0.0005165346251023362
],
[
0.005716076548170801,
0.000012855515806429473,
0.0005126779703604073
],
[
0.005707591907738558,
0.000013883957070943831,
0.0005165346251023362
],
[
0.00303133062715607,
0.005915337043170457,
-0.0035830893655680227
],
[
0.0030254170898851122,
0.005916622594751101,
-0.003579746931458351
],
[
-0.00303133062715607,
-0.005915337043170457,
0.0035830893655680227
],
[
-0.0030254170898851122,
-0.005916622594751101,
0.003579746931458351
],
[
0.003582060924303508,
-0.005921764801073672,
-0.003060641203194729
],
[
0.00358720313062608,
-0.005919193697912386,
-0.0030560132175044144
],
[
-0.003582060924303508,
0.005921764801073672,
0.003060641203194729
],
[
-0.00358720313062608,
0.005919193697912386,
0.0030560132175044144
],
[
-0.0030465001358076565,
0.005912251719376915,
0.0035805182624067365
],
[
-0.0030390439366399275,
0.005914051491589815,
0.0035766616076648074
],
[
0.0030465001358076565,
-0.005912251719376915,
-0.0035805182624067365
],
[
0.0030390439366399275,
-0.005914051491589815,
-0.0035766616076648074
],
[
-0.003582832255251894,
-0.0059104519471640145,
0.0030403294882205703
],
[
-0.0035864317996776945,
-0.005907880844002729,
0.00303313039936897
],
[
0.003582832255251894,
0.0059104519471640145,
-0.0030403294882205703
],
[
0.0035864317996776945,
0.005907880844002729,
-0.00303313039936897
],
[
0.001286322911591333,
0.00000925597138062922,
-0.012821834355016626
],
[
0.0012827233671655327,
0.00000925597138062922,
-0.012819006141539213
],
[
-0.001286322911591333,
-0.00000925597138062922,
0.012821834355016626
],
[
-0.0012827233671655327,
-0.00000925597138062922,
0.012819006141539213
],
[
0.012816177928061799,
-0.000013369736438686651,
-0.0012618974315591169
],
[
0.01282132013438437,
-0.000012855515806429473,
-0.0012536699014430023
],
[
-0.012816177928061799,
0.000013369736438686651,
0.0012618974315591169
],
[
-0.01282132013438437,
0.000012855515806429473,
0.0012536699014430023
]
] |
[
[
0.00000626536243049366,
0,
-0.000010495757149409254
],
[
0,
3.4384134805599518e-9,
0
],
[
-0.000010495757149409254,
0,
0.00000626536243049366
]
] | false
| null | null | null | null | null | 0.012886
| 0.006748
| null |
CO_1105671453155688560052114
|
11056714531556885600521141169206097555733031893565619747512627925505017982099714838195228946251721840472363245929192766023955581047368121103199109308929073
|
7679870726188441456307171539323832755932067482264172898924224280725181443499385440009289020644872899932932316518405857908258047550482416122503217751314411
|
[
[
7.991411048,
0,
0
],
[
0.000001012,
7.633487377,
3e-7
],
[
0,
0,
7.991411048
]
] |
[
[
5.993558405871139,
-1.98470671802e-7,
1.9978513075631816
],
[
1.9978526421288605,
1.98470671802e-7,
5.993559740436818
],
[
1.9978538967803725,
3.0533949508000004e-8,
1.9978524982834365
],
[
5.993557151219627,
-3.0533949508000004e-8,
5.993558549716563
],
[
5.9935590397337535,
3.816743772468361,
1.9978514895288368
],
[
1.9978530202662461,
3.8167436045316387,
5.993559858471163
],
[
1.997854522651504,
3.816743459495379,
1.9978527601631813
],
[
5.9935575373484955,
3.8167439175046214,
5.9935585878368185
],
[
1.5207730076614336,
1.9083721114220582,
2.2931432908236156
],
[
5.5164753750541,
1.9083723404266795,
6.288848790849391
],
[
6.470639523831817,
5.725115265577942,
5.698268528669636
],
[
2.4749371564391516,
5.72511503657332,
1.7025630286438604
],
[
5.698270477149595,
5.7251169907460895,
2.4749330662613582
],
[
1.7025627075631133,
5.725117158682811,
6.470640036706764
],
[
2.293141351099484,
1.9083703862539108,
5.516477810245389
],
[
6.288849352436887,
1.9083702183171887,
1.5207708397999835
],
[
7.8783576389721,
4.191139298131409,
1.6845819179035015
],
[
3.8826516115132668,
4.191139763774139,
5.680287473869164
],
[
0.11305394154320596,
3.4423478498639692,
6.306829430096489
],
[
4.108760448486703,
3.4423473842212395,
2.3111238741308266
],
[
6.306829655278482,
3.442348101769053,
4.108760503004202
],
[
2.3111247146514113,
3.4423475216240123,
0.11305443558822795
],
[
1.6845825245926533,
4.191139046226326,
3.882650844995789
],
[
5.680287345348558,
4.191139626371366,
7.878356912411762
],
[
0.11305525296682073,
0.37439676992149046,
6.306830292467985
],
[
4.10876146422817,
0.37439676992149046,
2.311124816416451
],
[
7.8783563275486035,
7.259091263558424,
1.684581055532041
],
[
3.8826505957719157,
7.259091263558424,
5.680286531583575
],
[
1.6845821961127754,
7.259091469662583,
3.882652699704103
],
[
5.680286904988786,
7.259090996386366,
7.878358894982612
],
[
6.306829983758477,
0.3743965638173313,
4.1087586482959235
],
[
2.311125155011301,
0.37439703709354866,
0.11305245301741376
],
[
4.22571509721658,
1.908371195403573,
4.150133983557785
],
[
0.23001163500064067,
1.908371279371934,
0.15442761246821787
],
[
3.7656969627834207,
5.7251161815964275,
3.8412773644422145
],
[
7.761400424999359,
5.7251160976280655,
7.836983735531782
],
[
7.836984669102434,
5.725116448768485,
3.7656937756349027
],
[
3.841278178141692,
5.725116410601048,
7.761397621438581
],
[
0.1544273908975662,
1.9083709282315147,
4.225717572365097
],
[
4.150133881858308,
1.9083709663989517,
0.23001372656141866
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4430934332834844764692795
|
4430934332834844764692795459027969246434409575750149546233070257682427151348100722562291381558327403965753515500417410865253883335295595561864397142989581
| 2025-04-16T19:01:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.854468
|
[
[
-0.000026739472877373302,
-0.0000069419785354719155,
-0.000034195672045102396
],
[
0.000026739472877373302,
0.0000069419785354719155,
0.000034195672045102396
],
[
0.000022368597503187284,
0.000016712170548358315,
-0.00003470989267735958
],
[
-0.000022368597503187284,
-0.000016712170548358315,
0.00003470989267735958
],
[
-0.00008124685989663426,
0.0000066848682193433255,
-0.000025711031612858945
],
[
0.00008124685989663426,
-0.0000066848682193433255,
0.000025711031612858945
],
[
0.00001799772212900126,
-0.000015169508651586776,
-0.000044480084690245974
],
[
-0.00001799772212900126,
0.000015169508651586776,
0.000044480084690245974
],
[
-0.05184989479175587,
-0.00003702388552251688,
-0.00009435948601919234
],
[
-0.05187534871305259,
-0.00003368145141284521,
-0.00009564503759983528
],
[
0.05184989479175587,
0.00003702388552251688,
0.00009435948601919234
],
[
0.05187534871305259,
0.00003368145141284521,
0.00009564503759983528
],
[
0.0022342886471574423,
-0.0000146552880193296,
0.051820584215717204
],
[
0.002243544618538072,
-0.000012598405490300883,
0.05181184246496884
],
[
-0.0022342886471574423,
0.0000146552880193296,
-0.051820584215717204
],
[
-0.002243544618538072,
0.000012598405490300883,
-0.05181184246496884
],
[
-0.03910390797999717,
0.022469898967741948,
-0.031013674772694972
],
[
-0.0391293619012939,
0.022471955850270977,
-0.03101855986870142
],
[
0.03910390797999717,
-0.022469898967741948,
0.031013674772694972
],
[
0.0391293619012939,
-0.022471955850270977,
0.03101855986870142
],
[
0.03261161538743416,
-0.022478897828806448,
0.03775022216558015
],
[
0.032624985123872845,
-0.02248044049070322,
0.03776282057107045
],
[
-0.03261161538743416,
0.022478897828806448,
-0.03775022216558015
],
[
-0.032624985123872845,
0.02248044049070322,
-0.03776282057107045
],
[
0.039076911396803665,
0.022472212960587105,
0.031011875000482074
],
[
0.03908102516186173,
0.022475298284380645,
0.03101547454490787
],
[
-0.039076911396803665,
-0.022472212960587105,
-0.031011875000482074
],
[
-0.03908102516186173,
-0.022475298284380645,
-0.03101547454490787
],
[
-0.03260853006364062,
-0.022475298284380645,
-0.0377983017946962
],
[
-0.03262267113102769,
-0.022476583835961288,
-0.03780601510418005
],
[
0.03260853006364062,
0.022475298284380645,
0.0377983017946962
],
[
0.03262267113102769,
0.022476583835961288,
0.03780601510418005
],
[
0.04963437519767581,
-0.00004370875374186021,
0.028629490811234566
],
[
0.04964337405874031,
-0.00003805232678703124,
0.028606093772466864
],
[
-0.04963437519767581,
0.00004370875374186021,
-0.028629490811234566
],
[
-0.04964337405874031,
0.00003805232678703124,
-0.028606093772466864
],
[
-0.030662976301495583,
0.00003265301014833086,
-0.048446268426845594
],
[
-0.03068148824425684,
0.00003136745856768791,
-0.048447039757793985
],
[
0.030662976301495583,
-0.00003265301014833086,
0.048446268426845594
],
[
0.03068148824425684,
-0.00003136745856768791,
0.048447039757793985
]
] |
[
[
0.000016311833551776414,
0,
-2.4011587472577e-7
],
[
0,
0.00001753705488868261,
0
],
[
-2.4011587472577e-7,
0,
0.000016331317894832918
]
] | false
| null | null | null | null | null | 0.057345
| 0.043742
| null |
CO_9743927583409997075561701
|
9743927583409997075561701702409695864622518190267653015349698222959864594972344237908909309795383681519798210134866900616044583545099720358738276480323745
|
9254877521960512261074063698735948193897601633121488248389788286574087807514922475226220935872645833027525584151345057388506049360698539534838445021056552
|
[
[
8.074097793,
-2.49e-7,
0.06429704
],
[
-6.1e-8,
7.720546668,
8.3e-8
],
[
0.399470162,
-2.23e-7,
8.06446121
]
] |
[
[
6.155443278573462,
8.846996272160002e-7,
2.064342406282499
],
[
2.318124676426538,
-0.0000013566996272160003,
6.064415843717501
],
[
2.118389330471866,
-0.0000012992436125799999,
2.0321916211413913
],
[
6.355178624528134,
8.2724361258e-7,
6.096566628858607
],
[
6.155446444641271,
3.8602716400369634,
2.0643416429260797
],
[
2.3181214493587294,
3.860274555963037,
6.064416690073919
],
[
2.1183900922624566,
3.8602738799670075,
2.032192015585759
],
[
6.355177801737544,
3.8602723160329924,
6.09656631741424
],
[
1.6475776424169797,
1.9301401075675588,
2.311721507255377
],
[
5.884366191126748,
1.9301399333318545,
6.376098250273595
],
[
6.82599075152353,
5.7904060884324124,
5.817037305341359
],
[
2.589202202813761,
5.790406262668117,
1.7526605623231417
],
[
5.895701206241003,
5.79041076525043,
2.5463502794980766
],
[
2.0583835226426097,
5.790411033028619,
6.546431180931924
],
[
2.5778664300414214,
1.9301354307495906,
5.582407575834096
],
[
6.415184347788651,
1.9301351629713936,
1.5823266762648645
],
[
8.033842827828789,
4.230616719454764,
1.6983997590041866
],
[
4.196526813232514,
4.230616361868607,
5.698481278324916
],
[
0.4397245817253458,
3.489929244928851,
6.4303585701379875
],
[
4.2770410807674875,
3.489929602514994,
2.4302770546750803
],
[
6.6428122407420105,
3.489929506838516,
4.204596211927157
],
[
2.4060239654378504,
3.4899297119564037,
0.14021928567672795
],
[
1.830755774369459,
4.23061645754508,
3.9241621220372958
],
[
6.067543928562152,
4.230616252427197,
7.988539047323269
],
[
0.4397273188705625,
0.37034384182733704,
6.430358550140123
],
[
4.277042547519752,
0.37034388287106895,
2.4302784352846154
],
[
8.033840090683563,
7.350203018139691,
1.698399779002061
],
[
4.196525346480243,
7.350202977095944,
5.698479897715391
],
[
1.8307556775882812,
7.350203103654433,
3.9241657503310097
],
[
6.067543823307403,
7.350203307725522,
7.98854266748823
],
[
6.642812337523179,
0.37034375631257743,
4.204592583633453
],
[
2.406024070692592,
0.37034355224149107,
0.14021566551177747
],
[
4.546601846422938,
1.9301387710582245,
4.264051144255101
],
[
0.309819762147838,
1.9301374706693517,
0.1996730903592278
],
[
3.926966047577062,
5.790407424941775,
3.864707188744899
],
[
8.163748131852163,
5.790408725330647,
7.929085242640772
],
[
8.06146962254886,
5.790409060396183,
3.7952702144369868
],
[
4.2241571755054,
5.790408486634609,
7.795351737983622
],
[
0.4120982714511414,
1.9301371356038168,
4.333488118563013
],
[
4.2494107184946,
1.930137709365391,
0.3334065950163771
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__isostatic__AFM__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4804466247343900601738840
|
4804466247343900601738840932836610871588851343473414026902561089937705089027851725709000758865021277736165211177953175996557909640460647165854137536332182
| 2025-04-16T18:04:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,110.929391
|
[
[
-0.00017612056654808377,
-0.005551011725216246,
0.007944451658057286
],
[
-0.0009399953157661232,
0.0005365892297603662,
0.0005754128874957832
],
[
-0.011277886906664447,
0.004016577358560825,
0.003019760662930283
],
[
0.005190800172320093,
-0.00037538106154774063,
0.0018684206673064594
],
[
-0.003438850478219884,
0.005164832030391105,
-0.00445109379281814
],
[
0.00007713309483857683,
-0.0010281841541982292,
-0.0003321865284381376
],
[
0.002838755000375756,
0.0015444616689844369,
0.0006252922888247296
],
[
-0.00018897608235451325,
0.0008129828195985999,
-0.001615167005919799
],
[
0.005999412116544507,
0.0017380657370292647,
-0.004858613643881955
],
[
-0.002672918846472816,
-0.004768110812604692,
-0.005197227930223308
],
[
0.0007417632620309807,
0.005044504402442925,
0.0066802402336530115
],
[
-0.0006486893275924312,
-0.006271434831008555,
0.004101423762883258
],
[
0.0024554035190280294,
0.0025304797313375773,
-0.0077932707921736745
],
[
-0.0010454105453788446,
-0.010744125890381496,
-0.003009733360601268
],
[
-0.0024919131839182887,
0.013602421274783024,
0.001802343316061412
],
[
-0.001185535667668926,
-0.003872338471212685,
-0.0004985369029733349
],
[
0.0003321865284381376,
-0.0029282293903885055,
-0.004409184811289181
],
[
-0.010641538874246188,
-0.004504572738572887,
0.001397908788791141
],
[
0.010141459309376084,
0.0023031942118799044,
-0.009026114758010262
],
[
0.0018085139636484981,
-0.0038121746572385953,
-0.0034694466058391863
],
[
0.005168431574816904,
0.001956352395422437,
0.006719835222336814
],
[
-0.0003735812893348405,
-0.002725626461279177,
-0.0017609485551647092
],
[
-0.002726140681911434,
0.005019050481146195,
0.0005723275637022401
],
[
0.0014827551931135754,
-0.003434479602845698,
0.004241805995489469
],
[
0.004636470330746854,
-0.004788165417262722,
0.007202688396026305
],
[
0.0034262520727295835,
-0.0035787184901938367,
-0.005017250708933295
],
[
-0.006632674825169222,
0.0021121612469963626,
0.003169655977233251
],
[
0.0011364275972883654,
0.0007908713324115412,
0.0017154400292099488
],
[
-0.003466618392361772,
0.004448008469024598,
0.001935012239183764
],
[
-0.0004759111951540191,
-0.001612595902758513,
0.005065844558681598
],
[
0.002547706122518193,
-0.000796013538734113,
-0.0040497445893414126
],
[
0.006720092332652943,
0.0009891033861466837,
-0.008468956702959607
],
[
-0.0006620590640311179,
-0.0019080156559902624,
0.002679603714692159
],
[
0.00012032762794817988,
0.008268410656379309,
-0.0015007529152425768
],
[
0.0020373421450029425,
0.002776791414188766,
0.00613722324598943
],
[
-0.004394529523269851,
-0.0020278290633061846,
-0.002446404657963529
],
[
0.0023443318624604787,
-0.002282368276273489,
0.010834114501026502
],
[
-0.002808158872756454,
0.000954393493469324,
-0.006904954649949398
],
[
-0.0029570257457949074,
0.0024008961320087685,
-0.0034792167978520724
]
] |
[
[
0.000028310177392190365,
0.0000025461451823546445,
7.512933455023495e-7
],
[
0.0000025461451823546445,
0.00002527405828885593,
4.3553237420426064e-7
],
[
7.512933455023495e-7,
4.3553237420426064e-7,
0.000034227113923320616
]
] | false
| null | null | null | null | null | 0.013946
| 0.007007
| null |
CO_3361646237405741162457597
|
3361646237405741162457597331087243980182434075368154706172077583948724039591675137994093232759457696454349035354943657455712954340805608665920913866120002
|
3129821290736205992984905296749519501390364889255286258083549475136108366622463147167879852068357192242203851887140851589429747936240027524308023932973261
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.436654298208687,
-0.08718741856594882,
2.2065973700476365
],
[
2.7141717299212265,
0.04300317229468295,
6.639076851987654
],
[
2.279436153496894,
0.017511483525001138,
2.195505222037286
],
[
6.9043495431972755,
-0.0173776748519715,
6.734174796670958
],
[
6.500722002894421,
3.798823826011532,
2.380363475358676
],
[
2.714156057434071,
3.847454079406884,
6.561807643362408
],
[
2.416343008756397,
3.7621571679286303,
2.218769622418376
],
[
6.869120263702994,
3.8353925570767418,
6.50539461528529
],
[
1.7369489705664476,
1.907483351783326,
2.459455372101422
],
[
6.275241939671213,
1.9876008103879885,
6.766276274636783
],
[
7.580367399747354,
5.656662237869325,
6.197254700191645
],
[
2.8298970040975737,
5.72567679558756,
1.9884596769558454
],
[
6.299446268852087,
5.715139328260912,
3.0364833026769587
],
[
2.456341986515024,
5.645992022148154,
7.164023353418979
],
[
2.9066897652033483,
2.047527606613306,
5.853844443685044
],
[
6.717177513606563,
1.8972765693040838,
1.7598543678450669
],
[
8.334980428659811,
4.159861838298808,
1.8832376853052053
],
[
4.53305390389941,
4.240991542504716,
5.978969212309294
],
[
0.8636399081579604,
3.4443668632478595,
6.97404825549241
],
[
4.636435484046224,
3.473707889319388,
2.7981086056840496
],
[
7.328954020905302,
3.3190813343369663,
4.666048687896925
],
[
2.781244781225061,
3.452509260592336,
0.35663129084056944
],
[
1.8851173060372204,
4.110063264780556,
4.052523597827803
],
[
6.537537754464529,
4.200158806079101,
8.402663395377402
],
[
0.586948788690307,
0.442465403032556,
6.8967036128174675
],
[
4.679243855933091,
0.3450793867271985,
2.895358338113615
],
[
8.326363310768075,
7.232912585887843,
1.900461004659162
],
[
4.733962728421652,
7.341853830094905,
5.876526144689718
],
[
1.7861551270013964,
7.311837009964144,
4.041288019095135
],
[
6.404816636592993,
7.226111730713685,
8.701903729256099
],
[
2.6601677452538253,
0.37688297446593755,
0.30519279874713273
],
[
4.907463048216425,
1.9686701250130354,
4.7636557882676
],
[
0.3345300371022553,
1.8990011008521335,
0.35215075756590325
],
[
4.189711006865819,
5.810620573300114,
4.150014506855305
],
[
8.774957728821835,
5.653930182391938,
8.406769261398368
],
[
8.598316327025858,
5.565836691005492,
4.013995086431022
],
[
4.619713251732417,
5.691852378039731,
8.325719785206982
],
[
0.861468202554287,
1.9691893792485358,
4.766877627865113
],
[
4.614518932549117,
1.919912676336485,
0.49864957748274963
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__isostatic__AFM__V_OIP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4806165231276408878679299
|
4806165231276408878679299462447510127300547472836886119029201642676366505927074149992609991142670750460648202051186988948289513078129524250547712000461906
| 2025-04-16T17:45:47
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.452486
|
[
[
-0.06886725528535881,
-0.07143373046095439,
-0.10715869466638965
],
[
-0.04555249181881832,
-0.0868156122336634,
0.05403044738284243
],
[
-0.05039799283657771,
0.06591922840062842,
0.03084063952994043
],
[
-0.03083575443393399,
0.0793964369514568,
0.03144099211810069
],
[
-0.0713807657358319,
0.08508628824738249,
-0.11068599109335776
],
[
-0.04666963614239704,
0.07896063496561885,
0.051546247508408
],
[
-0.04924408173779261,
-0.07196414904312767,
0.028382922018067247
],
[
-0.03350430240503262,
-0.08647391262352849,
0.06562020910297085
],
[
0.00980104525082183,
0.03199609329062232,
0.08678038812035377
],
[
-0.02594371644895532,
0.2455763473470609,
-0.02275580563927694
],
[
0.017103492449506028,
-0.2646292502134539,
-0.04688278059446764
],
[
0.023809443714771897,
-0.028836721726034204,
-0.001484297855010347
],
[
0.007695054651412555,
-0.01069604626126545,
-0.031422223065023305
],
[
-0.011892894782844034,
-0.030886148055895193,
0.022203789790548857
],
[
0.06903077744641659,
0.029796257425826103,
-0.03356806576343251
],
[
-0.0034522202146585706,
-0.03067583181730201,
0.004298884485670016
],
[
0.03780832909702521,
-0.021684941172601363,
-0.01692042990442247
],
[
-0.01879990631532246,
0.0058963108797769415,
-0.04955852765441788
],
[
0.03328138776094913,
0.07476613726829705,
0.022862763530786433
],
[
0.03658834064699505,
-0.01050501329638191,
0.0914446263652425
],
[
-0.004392729751056951,
0.045945356381862805,
-0.0057826681200481055
],
[
0.012235365723927314,
-0.038826228838578294,
-0.003587974461574466
],
[
0.011232635491025817,
-0.011145475093858225,
0.002736939315188835
],
[
0.056119725811703346,
-0.04006961432737615,
-0.04762557229776314
],
[
0.020928779732867185,
-0.05890474475600822,
0.034304686819140916
],
[
0.013181531687280522,
0.03350815905977455,
-0.022255211853774572
],
[
-0.03216655743021557,
0.054460592941725554,
-0.017650880312543794
],
[
0.010847741347781319,
0.04383036692138903,
-0.008345286640901756
],
[
0.004939089172830204,
0.0327414560970791,
0.08176416585268498
],
[
0.043100430733899964,
0.02221201732066497,
-0.009413580004416045
],
[
0.003911419239264231,
-0.047871369759982074,
-0.00191752873768702
],
[
-0.09249415067567941,
-0.006850447262930138,
0.05476963954171213
],
[
0.02036725080244234,
-0.025390415048646593,
-0.041306829168586925
],
[
0.04818890100040088,
0.010555149808026982,
0.014593838653774865
],
[
0.0027055718566211463,
0.006998285694704076,
0.02996157935909679
],
[
-0.02431646525817748,
-0.007271336850432638,
-0.03118850978766242
],
[
0.018876268079212652,
0.022281437106019687,
0.0029187163086917475
],
[
0.04129037410835469,
-0.0177282705176985,
-0.004057200788509142
],
[
0.0668669370258784,
-0.0012665254172494317,
-0.09693316028363952
]
] |
[
[
0.000022643098907314135,
7.931273761824957e-7,
0.000004369650464878272
],
[
7.931273761824957e-7,
0.000018114135284503255,
-1.5071712423121123e-7
],
[
0.000004369650464878272,
-1.5071712423121123e-7,
0.000027072348539188783
]
] | false
| null | null | null | null | null | 0.269294
| 0.079413
| null |
CO_7815442866566569323700497
|
781544286656656932370049749804985472710156307841141924349878317038981830531232414076943923805877661204742080419651616386027735382435619935273849616402736
|
280227184596084016657093949450294498239199753035954261594867780826581792367504470367493055491051191158503308999121797018399093728256456637648314260986208
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.072629434673758,
-0.01486690822163336,
2.0511370091495893
],
[
2.2917479946468284,
-0.011193937509148095,
5.978084382675823
],
[
2.0833578382752833,
-0.004114346689139586,
1.9997949490894669
],
[
6.29372922605208,
0.011306868452491264,
6.025291404207566
],
[
6.072994479575896,
3.8423393957107375,
2.0541822032792614
],
[
2.2921450181205962,
3.8342209182219698,
5.981182228230382
],
[
2.0826378307886384,
3.8265814680056756,
2.000160339292955
],
[
6.292554804983551,
3.8090513596559803,
6.031802052640536
],
[
1.589827270888688,
1.915138079574409,
2.2380871033883376
],
[
5.8544867520044965,
1.950057916518614,
6.307912136167892
],
[
6.725091817237644,
5.697119037060276,
5.831182337097219
],
[
2.5674469364880257,
5.732237394151871,
1.7058313601449626
],
[
5.812393659996161,
5.735576742108666,
2.642759909521834
],
[
2.0691884420555358,
5.73201901969533,
6.471630811730327
],
[
2.5174676691272624,
1.915816338261897,
5.586851574467679
],
[
7.949564776782365,
4.127855894540205,
1.656673769752146
],
[
4.20288316329088,
4.18556968677954,
5.6842463375874175
],
[
0.3858296831642715,
3.477521459236525,
6.323724218810732
],
[
4.225676630237131,
3.3452314708018744,
2.3402211763301244
],
[
6.53450300447798,
3.406723753747283,
3.9759928820158703
],
[
2.3246940940477607,
3.4334760433847267,
0.10235643575570727
],
[
1.8234575285065913,
4.18796948844568,
3.8860728084410776
],
[
6.0357607723994775,
4.096173243048312,
8.083916026204738
],
[
0.3933783428094347,
0.3396164014573151,
6.32140178650423
],
[
4.224968707285116,
0.4807514157862405,
2.341278930932527
],
[
7.94960821058482,
7.345036294855215,
1.6468570019077846
],
[
4.194764974572496,
7.291249640607256,
5.678519121689152
],
[
1.8226386209745127,
7.284934922516003,
3.884726628541307
],
[
6.031187397388951,
7.37308511065,
8.096094560320687
],
[
6.53579009300558,
0.42917735450665945,
3.953623819378704
],
[
2.327137652217074,
0.38679474469426917,
0.10185326829761832
],
[
4.478358530609288,
1.9108186201282928,
4.2151808643628526
],
[
0.37317512184489177,
1.9069943941492156,
0.11050049048549837
],
[
3.8791281593228253,
5.7372530469368455,
3.849374033491359
],
[
8.116884068758358,
5.736784489829713,
7.8617993103241135
],
[
7.951919134239685,
5.736136922722587,
3.7751900790625004
],
[
4.219832904668021,
5.73907504690729,
7.728517041641943
],
[
0.40033784692633306,
1.911568533292835,
4.25485196664876
],
[
4.106654244360915,
1.9116062304768886,
0.29931314763320654
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__no_strain",
"paper_LMO_VO__singly_charged_VO__V_OOP__unstrained__AFM__OP"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4808579336165093000905468
|
480857933616509300090546842801232553346733859462239746262315614957356625459622752166244977142338583819034452084011572258880607417629766744124981248338757
| 2025-04-16T17:26:14
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.491673
|
[
[
-0.0003902934598831988,
-0.0008744321851533327,
0.0038096035540773105
],
[
0.0008690328685146323,
0.001986434302409482,
0.0003041615039801213
],
[
0.0005090784259346072,
-0.001770461636861467,
-0.0000629920274515044
],
[
0.00021211601080608632,
0.004789965189475622,
0.0009718769949660681
],
[
-0.0000439658640579888,
0.0006414902387408307,
0.0010999179323981057
],
[
-0.00009461659633532092,
-0.0021160179017382912,
-0.002053025874286787
],
[
0.0015529463094166804,
0.0018365389881065146,
0.00035146980214778177
],
[
-0.0003465847061413386,
-0.000807840613276028,
-0.0009633923545338247
],
[
0.000419604035921858,
-0.00015966550631585404,
0.0009235402555338933
],
[
0.0006785141242633476,
-0.0010531238548627025,
0.003291012046445945
],
[
-0.0019013307877709191,
-0.0016786732540035607,
-0.0008780317295791331
],
[
0.0016786732540035607,
-0.000026225252245116125,
-0.00037023885522516884
],
[
0.0010379543462111158,
0.0005319612440700517,
0.00005784982112893263
],
[
0.0002704800525672761,
-0.0009119702913081067,
-0.0007039680455600779
],
[
-0.001280152264004247,
0.00005399316638700378,
0.0018838472862741746
],
[
0.00031058926188333604,
0.00008716039716759184,
-0.0010374401255788582
],
[
0.00017894878002549828,
0.0016236516463520425,
-0.0007631034182696535
],
[
-0.0018573649237129304,
-0.0002668805081414759,
-0.0024682590348344587
],
[
0.00009898747170950695,
-0.0000146552880193296,
-0.0003440136029800527
],
[
0.000023397038767701638,
0.00043168822077990174,
0.0009651921267467248
],
[
0.001359085131055724,
0.0015341772563392934,
-0.0008821454946371905
],
[
-0.0013320885478622219,
-0.0009417950879790231,
0.001889246602912875
],
[
-0.0001537519690448965,
-0.001658875759661659,
0.0014444457560104157
],
[
0.00011647097320625102,
0.0016624753040874595,
-0.0020550827568158155
],
[
-0.0011991625144237412,
-0.0012045618310624416,
0.0002331990567286306
],
[
-0.0003841228122961126,
0.00038695102577352715,
-0.00013061204059332344
],
[
-0.0007957564284179844,
-0.0009605641410564103,
-0.0006656586084569182
],
[
-0.002345360303724993,
0.0012667825275655604,
-0.0007751876031276973
],
[
-0.0003113605928317218,
0.000012855515806429473,
0.0006345482602053587
],
[
-0.00041034806454122875,
-0.00003805232678703124,
-0.00025273944075440344
],
[
0.001236700620578515,
-0.0003360431831800664,
-0.0019442682105643935
],
[
0.0016478200160681298,
-0.0002468259034834459,
0.00020594536321900015
],
[
0.0032632441323040577,
-0.0005784982112893263,
0.00029207731912207763
],
[
0.0002959339738640065,
-0.00009075994159339209,
-0.00259012932467941
],
[
0.0008600340074501317,
-0.0007307075184374512,
0.0023656720186991517
],
[
0.001735494633867979,
-0.0008862592596952479,
0.0015483183237263657
],
[
-0.003505956270729446,
0.00010850055340626476,
-0.0010556949580239885
],
[
0.0003393856172897381,
0.0009109418500435924,
-0.002235317088421957
],
[
-0.0023425320902475785,
-0.0005126779703604073,
-0.000040880540264445725
]
] |
[
[
0.000023041381802145663,
0.0000014235031809518201,
0.00000456735924001047
],
[
0.0000014235031809518201,
0.00001713017596014968,
-5.3295408948679256e-8
],
[
0.00000456735924001047,
-5.3295408948679256e-8,
0.000026920485277130715
]
] | false
| null | null | null | null | null | 0.004892
| 0.002118
| null |
CO_4086668504950235350376625
|
4086668504950235350376625835475252418309708496781986083624471847982123250259013230706412450129892883904128388193309586957277803673315962525635160358854678
|
12978499501704620851234101594303615558219007402368865616418961114174738921414217840497586075983102982072343277626541156556264052339079865459620235287949087
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.0705407967045,
-0.008643637732273734,
2.0390132647938226
],
[
2.2875251377255146,
-0.023439686872905166,
5.978988404843688
],
[
2.084964028080368,
-0.0014949698243419208,
2.0074730064209754
],
[
6.289790963557053,
0.01211159511228866,
6.013383738333693
],
[
6.070391142383295,
3.8460368630920243,
2.047086464840961
],
[
2.2876638337940682,
3.839077820662167,
5.989877837408403
],
[
2.082072187944232,
3.820046929978518,
2.0081447515765882
],
[
6.286664542977456,
3.8042164912160374,
6.03212179373983
],
[
1.6088058094155286,
1.9212106072157875,
2.2582386785793713
],
[
5.825487961574193,
2.001858933354453,
6.298320737107336
],
[
6.739133050700987,
5.6375226264936655,
5.817565931660974
],
[
2.561874472312392,
5.724101157916627,
1.716273751145381
],
[
5.826713520652899,
5.736927859968133,
2.6286526438022237
],
[
2.061532389242707,
5.721386478838299,
6.488766697068005
],
[
2.5278905223381654,
1.9219635031155256,
5.6061816045536474
],
[
7.94773684910152,
4.113018507748972,
1.6588836347269185
],
[
4.203663583177931,
4.2020376125337915,
5.6875695158271755
],
[
0.37827943065313696,
3.4566545956152432,
6.321549504741179
],
[
4.228567678221957,
3.367946200061377,
2.3446158150958354
],
[
6.536693710098669,
3.4123729012476898,
3.989119296100994
],
[
2.3259788473868173,
3.4326931671722494,
0.10881210403566902
],
[
1.8265965746171515,
4.181957655641521,
3.893224648172042
],
[
6.034395807667283,
4.102302695043701,
8.076908563575747
],
[
0.39605033267001166,
0.32227491669259045,
6.314396031585088
],
[
4.225387928378923,
0.4668130177350377,
2.3560507444945498
],
[
7.949867008385811,
7.370813306563963,
1.6134256014624442
],
[
4.187404202944793,
7.299969965226222,
5.672672646242153
],
[
1.8214900049728637,
7.29183682644676,
3.8881648597045113
],
[
6.013794171858117,
7.381415362337682,
8.110805716320913
],
[
6.547544375615407,
0.44161822064046735,
3.921243732626888
],
[
2.3400669936272047,
0.37608921860140426,
0.10711680386063645
],
[
4.4620109594995645,
1.914801389955095,
4.216203584526744
],
[
0.38943395008385867,
1.8912787448035466,
0.10703035448124454
],
[
3.894435010926675,
5.740247529520674,
3.8449020159664435
],
[
8.1048368419027,
5.732620721512788,
7.863982604932585
],
[
7.949959710099838,
5.729108099585223,
3.7724389711114954
],
[
4.2169740673230915,
5.7479414337743915,
7.7385512426807335
],
[
0.401181791183035,
1.9094347992542153,
4.25835635175026
],
[
4.112432633513132,
1.914564117194274,
0.2820618971199746
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__no_strain",
"paper_LMO_VO__singly_charged_VO__V_OOP__unstrained__AFM__OP"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4809775028802100676511206
|
4809775028802100676511206213519470332605506637153398835092986947492153744780406749083696280402785909152390092594964670823636146446788948094916546203814612
| 2025-04-16T18:14:37
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,134.47637
|
[
[
-0.3985886100124555,
-0.3407161631757035,
-1.663436382449148
],
[
0.16610843372772038,
-0.1600390876051889,
0.06509518983743627
],
[
0.03880128913791382,
-0.06636711457132441,
-0.2837394886803436
],
[
0.014425431396710642,
0.011362219090354626,
0.04443509038492347
],
[
-0.018891180477548113,
-0.014822923945445437,
-0.1834242992983486
],
[
0.061331609029945985,
0.21177199720310624,
0.17052276074533212
],
[
0.09047120670837967,
0.05495347341774407,
-0.2900201794827328
],
[
-0.11032526531982935,
0.0823362363060711,
0.2562191717728877
],
[
0.7485759140774398,
0.033132520887910674,
0.8539836874909938
],
[
1.2472889376173228,
-0.1478047503225261,
-0.35462865949173766
],
[
-0.8772979367369019,
0.4054987068687274,
-1.1907426657911624
],
[
-0.9493924407103067,
-0.04328889259562222,
-0.38155453734830413
],
[
-0.25620477359518457,
0.7925556620924995,
-0.5479936149425658
],
[
-0.5850074731627537,
0.015552603022618376,
-0.9881248242834981
],
[
0.20853163588893767,
0.15463797119427564,
0.3705715559742392
],
[
0.6118019676477786,
-0.4623033745625973,
1.3988544405338619
],
[
1.2109134843120823,
0.029935611217167802,
0.4697729434667651
],
[
1.2668205798923473,
-0.1714748402459563,
0.162966545664629
],
[
-1.2831925934924675,
-0.13071617027135551,
-0.4872376759104319
],
[
-1.2310477931681123,
-0.11256906704868357,
-0.12138255157525547
],
[
-0.12210528867389292,
-0.4545234735068624,
-1.3584068740417765
],
[
-0.38157690594580734,
-0.02044926899328736,
-1.199603972836534
],
[
-0.1531143354608976,
-0.12680346548051064,
1.418089377504074
],
[
0.4325387417056551,
-0.08097175185837667,
1.1679336383164467
],
[
-1.6711795167296766,
0.03656237250506607,
-0.9571934248119646
],
[
-0.5608321614681309,
0.03592525314169941,
0.18250435858724054
],
[
0.9469822886069177,
0.1530181762026655,
0.8594495957015714
],
[
1.5860891147172362,
0.16981622159661075,
0.006331855755298772
],
[
-0.24195237744122847,
0.13193564450075343,
1.4440778311480356
],
[
0.2527497251670486,
-0.07533897905263154,
2.1347255054501235
],
[
-0.3761228248097716,
0.03689044526844614,
-1.1988280139024579
],
[
-2.0848373623704286,
0.8434863875040957,
-0.9233862464545324
],
[
-0.6996380507261564,
0.1575338046848319,
-1.1335081096487254
],
[
0.6060689218187433,
-0.21574717980077038,
1.1102753643730296
],
[
0.9248358344168652,
-0.14536554475341418,
1.1841992082456896
],
[
1.943411776101369,
-1.2475265075494257,
0.5221553137232233
],
[
1.1379296357551887,
-0.03566068662640309,
0.9152703022156173
],
[
-0.10916312669092813,
0.6548496907668722,
-0.6054569992663573
],
[
-1.3852062536228078,
0.04073450160488468,
-0.868764188234278
]
] |
[
[
-0.000008259069180305005,
0.0000012275136125599031,
-0.00001049633021832268
],
[
0.0000012275136125599031,
0.000023215594751827368,
-0.0000016074583021617776
],
[
-0.00001049633021832268,
-0.0000016074583021617776,
-0.000006061349897313768
]
] | false
| null | null | null | null | null | 2.431185
| 1.189049
| null |
CO_1335145677844478058317369
|
13351456778444780583173693741564114415958159459755904551528443439812656397407828847333008225248003826724563291856754483825239878182251340051279040486855803
|
4380423381466744095582348509614736195028612980385034272726097839802658015498257567102152643935797116779371698373033303640189842157247308406381947203643587
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
5.989417767425462,
-7.882523151964765e-7,
1.9562609482851596
],
[
2.2032511404765085,
7.882523151964765e-7,
5.903034772707711
],
[
2.0481695917324383,
7.882523151964765e-7,
1.964824521437454
],
[
6.144499316169533,
-7.882523151964765e-7,
5.894471199555417
],
[
5.989417767425462,
3.810899619842874,
1.9562593717805292
],
[
2.2032519287288235,
3.810896466833613,
5.903036349212341
],
[
2.0481695917324383,
3.8108972550859286,
1.9648237331851388
],
[
6.144499316169533,
3.810899619842874,
5.894471199555417
],
[
1.503840378968881,
1.9054502040475947,
2.2300998025844154
],
[
5.600174044667551,
1.9054502040475947,
6.159746480702378
],
[
6.688829317185405,
5.716346670881208,
5.629195918408454
],
[
2.5924956514867348,
5.716345882628892,
1.6995492402904926
],
[
5.746972638083537,
5.716347459133523,
2.5111330357644697
],
[
1.960804434629952,
5.716346670881208,
6.457905283682391
],
[
2.445696269818434,
1.9054494157952795,
5.348161896976086
],
[
6.231865261524335,
1.9054494157952795,
1.4013896490581648
],
[
7.719646576075717,
4.172828823374598,
1.4403324664381312
],
[
3.9334791608744477,
4.172828035122282,
5.387105502608368
],
[
0.4730215435739384,
3.44896726330189,
6.41896325455474
],
[
4.2591897470275235,
3.4489680515542056,
2.472190218384503
],
[
6.58814900197462,
3.4489680515542056,
4.144315372376995
],
[
2.4918145480236342,
3.44896726330189,
0.21466711775440203
],
[
1.6045206941796661,
4.172828035122282,
3.714980348615876
],
[
5.7008543598783366,
4.172829611626912,
7.644628603238469
],
[
0.4730215435739384,
0.3619307800363534,
6.418962466302424
],
[
4.2591897470275235,
0.3619299917840382,
2.472189430132188
],
[
7.719646576075717,
7.259866883144765,
1.4403332546904464
],
[
3.9334791608744477,
7.259866883144765,
5.387106290860682
],
[
1.6045214824319813,
7.259865306640134,
3.7149827133728213
],
[
5.7008543598783366,
7.259866883144765,
7.644628603238469
],
[
2.4918153362759496,
0.3619307800363534,
0.21466632950208683
],
[
4.481317672945259,
1.9054502040475947,
4.2257363187705845
],
[
0.38498006598501355,
1.9054494157952795,
0.29609121715725245
],
[
3.7113520232090265,
5.716346670881208,
3.6335594022222857
],
[
7.807689630169272,
5.716347459133523,
7.5632037155833025
],
[
7.725768143555533,
5.716346670881208,
3.548728476313156
],
[
3.9395967870926873,
5.716346670881208,
7.4955023007357084
],
[
0.46690076434643774,
1.9054502040475947,
4.310567244679714
],
[
4.253072120809283,
1.9054494157952795,
0.36379263200484746
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-1",
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4813490857921294523649263
|
4813490857921294523649263440537575457912420842231334949204862162469668486931229618874435241651171766265915825188931107717371443002900594028837463643678227
| 2025-04-16T16:28:43
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,122.368917
|
[
[
-0.0009891033861466837,
-0.002558761866111722,
-0.0012467279229075303
],
[
-0.002930286272917534,
-0.0022283751098864848,
-0.000016969280864486904
],
[
-0.0012984070964493768,
0.003154486468581664,
0.002713799386737262
],
[
-0.0035046707191488027,
0.0017108120435196342,
0.0027734489800790942
],
[
-0.0011515971059399522,
0.0029449415609368638,
-0.0016550191049197302
],
[
-0.002937228251453006,
0.0022222044622993986,
0.00003445278236123099
],
[
-0.001275781388630061,
-0.0031799403898783943,
0.002710971173259847
],
[
-0.003412111005342511,
-0.0018265116857774995,
0.0029017470278272606
],
[
-0.00019617517120611375,
-0.00005810693144506121,
-0.00201960153319007
],
[
0.00290920322699499,
-0.00012624116521913742,
-0.003753810615477406
],
[
0.0022016356370091117,
0.00005399316638700378,
0.0006448326728505024
],
[
0.0017295810965970214,
0.00009513081696757811,
0.0024664592626215585
],
[
-0.0012752671679978037,
-0.0000035995444258002527,
-0.0002077451354319003
],
[
0.002230174882099385,
0.00000899886106450063,
-0.002800702673588725
],
[
0.00016506482295455444,
-0.0001905187442512848,
0.0031560291304784356
],
[
0.0008044981791663564,
0.0010158428590240568,
-0.0005270761480636084
],
[
0.0009739338774950968,
-0.0008664617653533465,
-0.001230015752359172
],
[
-0.0023738995488152667,
-0.001518750637371578,
-0.0014732421114168174
],
[
0.0024150371993958406,
-0.0002637951843479328,
0.00041446182959928627
],
[
-0.002524051973434363,
0.003453505766239214,
-0.0020584251909254872
],
[
0.00040880540264445726,
0.00023062795356734475,
0.001622880315403657
],
[
0.0010857768650110332,
0.00095696459663061,
0.000974448098127354
],
[
0.001448559521068473,
0.00016403638169004006,
-0.0016691601723068028
],
[
-0.002338161214873392,
0.001551917868152166,
-0.0014776129867910036
],
[
0.002808158872756454,
0.0004016063137928567,
0.0002195722099738154
],
[
0.0005563867241022675,
-0.0008242956735082579,
-0.00040880540264445726
],
[
0.0009721341052821967,
0.0008273809973018009,
-0.0012811807052687614
],
[
0.0011374560385528799,
-0.0010004162400563416,
0.0009723912155983254
],
[
0.0013297745550170646,
-0.00024785434474796026,
-0.001968950800912738
],
[
-0.0025783022501374947,
-0.003544779928464863,
-0.0021635833102220804
],
[
0.0003743526202832262,
-0.0002411694765286169,
0.0016241658669842998
],
[
-0.000025196810980601766,
0.00012084184858043704,
0.00286909401767893
],
[
0.002397810808215225,
0.000025968141928987537,
0.0027757629729242518
],
[
-0.0008137541505469856,
-0.0000830466321095344,
-0.0005314470234377943
],
[
0.0038731098021610715,
0.000013626846754815243,
-0.0008502638154372454
],
[
0.004444666034914926,
-0.0001192991866836655,
0.0005828690866635124
],
[
-0.002153556007893065,
-0.000019283273709644208,
-0.00034169961013489535
],
[
0.0005198770592120079,
0.000015169508651586776,
-0.0011701090487012107
],
[
-0.0030084478090206257,
-0.00006710579250956184,
-0.0006052376841666996
]
] |
[
[
0.000044576165430892646,
-1.7192067402799759e-9,
0.000003264773599791675
],
[
-1.7192067402799759e-9,
0.00004378131884796987,
0
],
[
0.000003264773599791675,
0,
0.00005105241722152732
]
] | false
| null | null | null | null | null | 0.004888
| 0.002918
| null |
CO_8797011664933653344746140
|
8797011664933653344746140894059769974235581206963464829996967178317816190549671844835374678032969877422440737027940594352057086317230247673063424739746102
|
671694984886629868736666405150442750764553501085748827401756888000563992001560673646458381555672617692291490812178188073103678210003342785664162599628918
|
[
[
8.359768286290048,
0,
0.25641429083777406
],
[
0,
7.659459022788565,
0
],
[
0.6032819887931202,
0,
8.341911788444833
]
] |
[
[
6.4769299621675085,
0.12407975111531938,
2.3832045920446165
],
[
2.538058685407563,
0.008899977346660377,
6.383304379303174
],
[
2.3050107601598118,
0.027985786701808832,
2.167558338055933
],
[
6.667765111330835,
-0.05085589731688741,
6.368667708766732
],
[
6.47680443516887,
3.70587959766586,
2.382975876646615
],
[
2.53805176541467,
3.8208267919612915,
6.383329337035073
],
[
2.3050403348655695,
3.80172603900159,
2.167554717249838
],
[
6.667826933798112,
3.8805185799311963,
6.368715075787282
],
[
1.6942192045882312,
1.9148298209045385,
2.4730054489396704
],
[
6.203043329859361,
1.9147914776526702,
6.5776182141420225
],
[
7.278705677175516,
5.7446295082623875,
6.096860549872893
],
[
2.7866736729630257,
5.744649024563977,
1.9241038570755302
],
[
2.2959456424453424,
5.7445881088863695,
6.851537513724438
],
[
2.7555483778081244,
1.914875364047888,
5.8132491260961245
],
[
6.670616554002764,
1.91475001700098,
1.5212824790636992
],
[
8.256976259845297,
4.301771362617996,
1.9058661470754152
],
[
4.39698522031444,
4.183085555735704,
5.9261696407307065
],
[
0.6791842493113046,
3.4533903794171965,
6.7530183753190265
],
[
4.568084649333306,
3.5555110819303617,
2.784974764115868
],
[
7.043547211936715,
3.538980184705232,
4.422997168461102
],
[
2.60528892986311,
3.4498889802762727,
0.29061120376688965
],
[
1.9317383681578093,
4.212863456702911,
4.063818254472022
],
[
6.356221049518865,
4.220803711493475,
8.283824930005178
],
[
0.6792044035059033,
0.3763591001867586,
6.753024628443861
],
[
4.568321632048324,
0.2743006077997763,
2.784864964219385
],
[
8.256820252949694,
7.187526058434321,
1.9059398350545433
],
[
4.396984902902713,
7.306080168578173,
5.926140107867909
],
[
1.9317642850772097,
7.276296714503175,
4.063811574986465
],
[
6.356150107238064,
7.268339248908187,
8.283641769857601
],
[
7.043514931684548,
0.29070043636210835,
4.422932928772876
],
[
2.605267322016579,
0.3798330631454624,
0.2906134541947165
],
[
4.768746051710345,
1.9149341197580516,
4.59438219756363
],
[
0.43539150475731897,
1.9148808711989251,
0.2765701165100643
],
[
3.9074110976622016,
5.744552714526225,
4.137043677965066
],
[
8.516225186769631,
5.744597951291214,
8.28545379759041
],
[
8.498887026238311,
5.7445228809333315,
3.9832656764588834
],
[
4.45982497010823,
5.74458348257312,
8.123366546206679
],
[
0.5907514991751035,
1.914870707096802,
4.625863251441812
],
[
4.574052687817643,
1.9148236320616479,
0.3838883480310646
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4814643283711993558659466
|
4814643283711993558659466607395052923991835294370964340821885177893551396410679127949595152835535421851584181248928286260235219366885204890857715928483082
| 2025-04-16T16:29:57
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.545209
|
[
[
0.07571950232050186,
0.16788043802647862,
0.05792592578250669
],
[
0.07969339936658533,
0.16212682337215303,
-0.028268765037706152
],
[
0.06674249563287216,
-0.15451481535285,
-0.0021139610192092624
],
[
0.022720581525967322,
-0.21901659458066153,
-0.01923056609483785
],
[
0.054935218585298935,
-0.12995769483877617,
0.08812353241180952
],
[
0.08296589947027001,
-0.1663290343789587,
-0.01511088749950946
],
[
0.02706600297885661,
0.11514685507818878,
-0.005455880908248669
],
[
0.014390721504033283,
0.15691622570549105,
0.03893318673008779
],
[
-0.00838282474705653,
-0.39155432887349334,
0.048237751960465314
],
[
0.1097562801902368,
-0.3160549129835976,
0.026860571836269866
],
[
-0.12931620460003534,
0.3202828350220161,
0.08821712056688032
],
[
-0.057540517418629936,
0.3949528130320811,
0.07965303304695313
],
[
-0.12563541331433847,
0.17199703129801347,
-0.014834751019987356
],
[
0.06091226210434025,
-0.17592053472213576,
0.03853260885755944
],
[
-0.09809272780937946,
-0.010940815282219867,
0.08821634923593195
],
[
-0.2487884265264554,
0.021868517938317178,
0.01645763133539101
],
[
0.03481479368634004,
-0.06501599986006867,
0.0064822652902339975
],
[
-0.05163495056747236,
-0.030520794296676465,
-0.019718304364533784
],
[
0.1528687951089948,
0.08688246091585682,
0.02786484473106814
],
[
0.006746831805530315,
0.02516132975697602,
-0.07220069053396598
],
[
0.018611701563916335,
0.003971583053238322,
0.07440258328129122
],
[
-0.07609076961699154,
0.01604419794705624,
-0.10348921623460242
],
[
0.047415770279802205,
0.056858403749940785,
-0.02886731785365351
],
[
0.050866704942880134,
0.11763002651135869,
-0.015698641682179413
],
[
-0.016588500486300464,
-0.054061300620777866,
0.002418636743821641
],
[
-0.05947064456180726,
-0.0074130046346194915,
0.02367934589481083
],
[
-0.07096476124433584,
-0.02558813288174948,
-0.015448473344586298
],
[
-0.08759748470501043,
-0.07486846717411623,
-0.04069953460189119
],
[
0.08886683833573727,
0.00540085930059715,
-0.20446775023220914
],
[
-0.05075717594820937,
-0.02586812601601351,
0.06430406139470861
],
[
0.034015694823812385,
0.03829272493261147,
0.008314433402966327
],
[
-0.11276061423419936,
0.0038021473549095805,
0.012324325893307805
],
[
0.19409154920420768,
-0.019601062060379145,
-0.0941036612546444
],
[
-0.061294585144423465,
-0.0012305299729914291,
0.07149055184081882
],
[
0.14815570590404162,
0.0005720704533861115,
-0.13842588021078742
],
[
0.03471657754557892,
0.001476070324894232,
0.10223168967841748
],
[
-0.2013232910659565,
0.016323419750371885,
-0.05347020400399824
],
[
0.07325227172693191,
-0.011001493316826216,
-0.01716159938095109
],
[
-0.02308542106455379,
-0.004128420346076761,
-0.07590410752748218
]
] |
[
[
0.000043442635120134716,
-0.0000018389781431861477,
-0.000001239548059741863
],
[
-0.0000018389781431861477,
0.00004905699126497569,
1.8166284555625082e-7
],
[
-0.000001239548059741863,
1.8166284555625082e-7,
0.00004352573011258158
]
] | false
| null | null | null | null | null | 0.406993
| 0.16067
| null |
CO_1254277478803777993346422
|
12542774788037779933464226734018399366178515166068545662430908450455563291591710509015103189232253625025756820891863222613861076751351067822802945201539986
|
4216733490147759029924727738829399422108440015126522960761306524574449432456833800505141336628614985616580558697730937660226352774715834316970181805378145
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.897124998900762,
0.029290745487031363,
1.940562811683869
],
[
1.9445649620324172,
0.005760325382455981,
5.883593582019906
],
[
1.9652202530532914,
-0.004809660788080186,
1.9586571124220802
],
[
5.860937603488115,
-0.006586465239596666,
5.870788505301267
],
[
5.895153162941492,
3.874401472147672,
1.9429991858183704
],
[
1.9449144855802059,
3.8904597454037257,
5.88546439055891
],
[
1.9623307043704412,
3.8985448183815725,
1.9579205677072602
],
[
5.8601038531655165,
3.8986469311606538,
5.876485652982807
],
[
1.5158662641393492,
1.909131863261234,
2.2043484368210176
],
[
5.433414684640535,
1.8982269683789728,
6.111565166799165
],
[
6.262253610107962,
5.897257746111904,
5.546242867257158
],
[
2.46817644648518,
5.886723369619575,
1.7474149479332397
],
[
1.708255325816368,
5.8652479818616365,
6.2103532790528515
],
[
2.1553857951892508,
1.9305788677358195,
5.453424011035178
],
[
6.192815318305404,
1.9469327761574489,
1.4220695956261047
],
[
7.779929267512693,
4.3868608189626705,
1.788115285198666
],
[
3.9145657151389512,
4.237959869401842,
5.6504026700990515
],
[
-0.025060470292037042,
3.5818205224792083,
6.094361136917819
],
[
3.9774420645424926,
3.5456853988358765,
2.197297553034245
],
[
6.113884435273571,
3.5915971097401678,
3.8538022719986524
],
[
2.168281694775551,
3.565751592824269,
0.011386792706598531
],
[
1.7988327438354619,
4.254141661780314,
3.9191575210322025
],
[
5.62079400016772,
4.3614466874173194,
7.908063370573436
],
[
-0.017262069742708473,
0.3245636870460623,
6.095048718575934
],
[
3.961799119756998,
0.3534939702913414,
2.193437397116459
],
[
7.797212459034662,
7.309065342433915,
1.7893927260226403
],
[
3.9065223348428524,
7.446218816622386,
5.647901795047239
],
[
1.7982437931332258,
7.434849132807599,
3.926755158952189
],
[
5.625568360259917,
7.338523838504429,
7.88515559098611
],
[
6.107807455818162,
0.3054074731269658,
3.8725824392783084
],
[
2.1691014578909713,
0.33513958997355114,
0.0036247307022338545
],
[
4.05895437828853,
1.9504719556571626,
4.012501688513234
],
[
0.15665943012033925,
1.9483270104321437,
0.05797150730754156
],
[
3.714275447723005,
5.8447694780023856,
3.894056326508741
],
[
7.646015072475213,
5.845215284980788,
7.731401631156792
],
[
7.846915287067328,
5.845483729568958,
3.813920444795372
],
[
3.799075671451059,
5.846178523658121,
7.644453360852725
],
[
0.055251598543325765,
1.949673520878032,
4.055012758244729
],
[
4.015239171349626,
1.9493003208485844,
0.18567297023047466
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4824817480688999175017237
|
4824817480688999175017237312103180234142769216144723505137400135297499438001510300991725191259035786100634642905696317506908071002936430877810613711512029
| 2025-04-16T17:14:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,122.362722
|
[
[
0.023647464215610887,
0.06888730989001685,
-0.037321105047961524
],
[
0.00475191286268859,
0.029976491757432246,
-0.024806260410402438
],
[
0.02476923652487992,
-0.017491986137176327,
-0.000697026067024606
],
[
0.015156910246096477,
-0.026476963244606015,
-0.05244227696011613
],
[
0.023546676971688482,
-0.06876801070333317,
-0.03740183768722591
],
[
0.004764511268178891,
-0.029977005978064502,
-0.02477669272404765
],
[
0.024797004439021813,
0.01747347419441507,
-0.0007695311761728682
],
[
0.015164880665896463,
0.0264561373089996,
-0.05240448174364523
],
[
0.029044209751149977,
0.00001902616339351562,
0.004634156337901696
],
[
-0.038620797695991554,
0.000021597266554801516,
0.009575559503577056
],
[
-0.03513566736086852,
-0.000015683729283843956,
0.013637645388092642
],
[
-0.029667959378077938,
-0.000005656426954828968,
0.013842562310047128
],
[
-0.005535327995932402,
-0.00005733560049667544,
0.013730976432847321
],
[
-0.04560777053678597,
0.000051936283857975074,
0.043728037015569855
],
[
-0.01716494181506076,
-0.000023397038767701638,
-0.003848941432444984
],
[
-0.024858196694260416,
0.021815296102878558,
0.016124930586320616
],
[
-0.012982271192280867,
-0.019209225938599177,
-0.005095412245036386
],
[
0.0005260477067990939,
-0.04327989373455773,
0.01847543309636818
],
[
0.01265908352490723,
0.030156468978722258,
-0.003971068832606063
],
[
0.02591646275544569,
-0.0028760359962144016,
-0.0007641318595341678
],
[
0.0046673235686822846,
-0.01607736517783683,
0.03226297379876379
],
[
-0.011568678674205883,
0.024361973784132237,
-0.002251515038338058
],
[
-0.009947598131015128,
0.0036411962970130836,
0.014609008162426454
],
[
0.0005365892297603662,
0.04330766164869961,
0.018504229451774584
],
[
0.012729531751526467,
-0.030154926316825488,
-0.004000893629276981
],
[
-0.024918103397918376,
-0.021794213056956013,
0.016139071653707687
],
[
-0.012972501000267981,
0.01918325779667019,
-0.005097469127565414
],
[
-0.011584876624121984,
-0.024386142153848323,
-0.002277997400899303
],
[
-0.009972794941995728,
-0.0036885045951807445,
0.01460926527274258
],
[
0.02588380974529736,
0.002874236224001502,
-0.0008944867898113626
],
[
0.004663209803624228,
0.01609484867933357,
0.03225371782738316
],
[
0.02153221764482098,
-0.000001028441264514358,
0.011499515999167292
],
[
0.009769934902570271,
-0.0000035995444258002527,
0.01940668666138593
],
[
0.005626087937525794,
0.0000146552880193296,
-0.001419763165662071
],
[
0.02810678553854514,
-0.000007713309483857684,
-0.04324878338630616
],
[
0.01579094428566958,
-0.000008484640432243452,
0.016307736021088044
],
[
-0.03139548359214593,
-0.000007456199167729094,
0.010883479681723192
],
[
-0.01399528583782751,
-0.000023397038767701638,
0.010094922342156809
],
[
0.0018774195283709602,
-0.000001028441264514358,
-0.026830232818966696
]
] |
[
[
0.00004530625522659821,
-5.730689134266587e-10,
0.0000034899896827683517
],
[
-5.730689134266587e-10,
0.00004422028963565469,
0
],
[
0.0000034899896827683517,
0,
0.000052298842108230295
]
] | false
| null | null | null | null | null | 0.081838
| 0.034847
| null |
CO_7389906239827200266241866
|
7389906239827200266241866807874846802778410221282125583558474901750444816860920964504883834242698151609245833107229367145984500777071034046896083810926322
|
10884459773947314362379855608038792232144247853415590500383316892842579450846220642461787409906032611041337498087080169021237958065422581240891549564169235
|
[
[
8.359768286290048,
0,
0.25641429083777406
],
[
0,
7.659459022788565,
0
],
[
0.6032819887931202,
0,
8.341911788444833
]
] |
[
[
6.471644726208024,
0.11060493208352785,
2.3825298257630685
],
[
2.5437023323450765,
0.010133694070919954,
6.388030720523052
],
[
2.2871411930016308,
0.02335030507959426,
2.1536211101185394
],
[
6.677730874740418,
-0.04448773883129175,
6.3843956667393975
],
[
6.471623010461827,
3.7191702526649073,
2.3824782204337125
],
[
2.543699317485009,
3.819594017350492,
6.388034706519769
],
[
2.2871442689654122,
3.806374396174422,
2.1536222365683324
],
[
6.677747526019594,
3.8742046504154817,
6.384406423589205
],
[
1.6777767200556764,
1.9148547524436574,
2.452727464955397
],
[
6.213974897380437,
1.9148438989902221,
6.5963035543089354
],
[
7.285519657401063,
5.74460698945286,
6.111786884027679
],
[
2.7964801616160893,
5.744606315420467,
1.913890309118506
],
[
2.2982758228762012,
5.74459507899408,
6.843541556395307
],
[
2.761652620106502,
1.9148637982647634,
5.79691579205846
],
[
6.67490988241913,
1.914840138195842,
1.541572402128594
],
[
8.262620571975166,
4.29942240568164,
1.9096082740645093
],
[
4.401838382268552,
4.188536884635731,
5.929114523008751
],
[
0.6790792114427496,
3.458468393943911,
6.743586597104427
],
[
4.563689760021945,
3.5419647465296746,
2.7746840398434176
],
[
7.030781824417975,
3.5411755311908846,
4.427255669671964
],
[
2.5983862168207463,
3.455424823647157,
0.2755362136555123
],
[
1.9273495185578908,
4.210737083645758,
4.053710697246381
],
[
6.369152128916037,
4.218563794615768,
8.3024566870659
],
[
0.6790843563198624,
0.37126269529892963,
6.7435892269623166
],
[
4.563730531043529,
0.28779443760886236,
2.774661651911365
],
[
8.262589362804963,
7.189782244002991,
1.909627009986409
],
[
4.401837948939825,
7.300645912612309,
5.929105070973213
],
[
1.9273566528875967,
7.278446027640101,
4.053709925587998
],
[
6.369126876729391,
7.270621943864535,
8.302402201570615
],
[
7.030783865407825,
0.2885487181550495,
4.427261400514678
],
[
2.598384435672999,
0.3742962853205773,
0.2755362672277073
],
[
4.782864639924348,
1.9148823877718117,
4.595578347113968
],
[
0.4171823930217612,
1.914868095221275,
0.26835175009342677
],
[
3.8975830524575166,
5.7445830153461195,
4.135654575099562
],
[
8.524630163404272,
5.744598954680345,
8.293573989298663
],
[
8.491397785102086,
5.744581337924593,
3.996824811808159
],
[
4.471292297090661,
5.744591525005093,
8.114003511685086
],
[
0.5987270996379167,
1.9148657590862732,
4.612732357686334
],
[
4.569092176059962,
1.914851956741114,
0.41262887597359366
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4824864921893113879112865
|
482486492189311387911286512755974987084047954375901261311551480523131430617833945267209021260777792613426769323966794652396577841398507710502311769481588
| 2025-04-16T18:35:01
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.673434
|
[
[
0.0019283273709644207,
-0.0014794127590039038,
-0.002877064437478916
],
[
-0.001699756299926105,
-0.0025333079448149917,
0.012027877698811543
],
[
0.006699780617678785,
-0.0010870624165916763,
-0.006021780714047693
],
[
-0.003533209964239076,
0.0008860021493791192,
-0.005225510064997452
],
[
0.0032092509659170537,
0.005731246056822388,
-0.00465343961161134
],
[
-0.006378649832834177,
-0.006211528127350593,
-0.0071353254932006146
],
[
-0.008425762169850004,
0.0037653805797031926,
0.00006710579250956184
],
[
-0.011370189510154612,
0.0001190420763675369,
0.010113948505550323
],
[
-0.0008777746192630044,
0.002227860889254228,
-0.016514966935887686
],
[
-0.009660148797583363,
0.006996228812175047,
0.005456395128880925
],
[
-0.0063354552997245735,
0.0011796221303979686,
-0.005050160829397753
],
[
0.002505797140989233,
0.004797164278327222,
0.007330986443774471
],
[
0.012754985672823195,
0.003320579732800733,
-0.01563050744840534
],
[
-0.0072859921384519685,
-0.004986654581313993,
0.0008127257092824712
],
[
0.005312156241532787,
-0.009852981534679806,
-0.0014588439337136167
],
[
0.0005126779703604073,
-0.008747407175326872,
0.015653647376856913
],
[
0.005282845665494127,
0.0062590935358343815,
-0.0013536858144170235
],
[
-0.003067068961097944,
0.004987168801946249,
-0.0009767620909725114
],
[
-0.008322403822766312,
-0.009886148765460394,
0.017435936088260294
],
[
-0.0034712463780520865,
0.009348273984119384,
-0.002577530919189109
],
[
-0.004050773030605927,
0.006440099198388908,
-0.013733290425692476
],
[
0.00485964208514647,
-0.012499675128907506,
0.001945296651828908
],
[
0.002696830105872775,
0.007939823672366971,
0.000913770063521007
],
[
0.011218494423638745,
-0.005274103914745755,
0.020078515917429936
],
[
0.017076495866312526,
-0.0022458586113832286,
-0.003231876673736369
],
[
0.016467144417087767,
-0.004404556825598866,
0.0067442607023690294
],
[
-0.009178324065158385,
-0.0031292896576010625,
-0.00021057334890931475
],
[
-0.016451460687803926,
-0.0019710076834417666,
-0.008686729140720523
],
[
0.0033869141943619085,
-0.011564307798831696,
-0.0053322108461908175
],
[
0.009671204541176892,
-0.0023286481331766347,
0.011597475029612283
],
[
-0.0013428871811396227,
0.01274675814270708,
0.0030583272103495715
],
[
-0.0012595834387139596,
0.007537960248257986,
0.009164440108087443
],
[
-0.0010994037117658484,
-0.0068923562444590985,
-0.011533711671212395
],
[
0.0028472396408079997,
0.0016087392480165844,
0.009655520811893048
],
[
0.0016061681448552984,
-0.007231484751432707,
-0.01518339260865772
],
[
0.007161293635129602,
0.006887214038136527,
0.007456970498677481
],
[
-0.004125077911967089,
-0.005123437269494402,
-0.014489966086058915
],
[
0.0003972354384186707,
0.0015457472205650797,
0.009094763212416595
],
[
-0.007658802096838423,
0.013124453197099978,
-0.006731148076246472
]
] |
[
[
-0.000024844256603785934,
2.1948539384241027e-7,
-0.000002357032440923847
],
[
2.1948539384241027e-7,
-0.000015004663360250205,
-9.043027453872675e-7
],
[
-0.000002357032440923847,
-9.043027453872675e-7,
-0.000020138214686726214
]
] | false
| null | null | null | null | null | 0.023597
| 0.012853
| null |
CO_6797869600329488892697726
|
6797869600329488892697726957215181341990071781960594408719771008172456248262702562216398768485466683645556672993859514733484681006363731348855913507921071
|
6793060308759949126678070280414882083238932792837215165322120062519914208647929420099381998015862389258486127836336633575723237214789266646605693651169832
|
[
[
7.751668741060309,
0,
0
],
[
-0.000023255006223180927,
7.90089611599446,
0.000023255006223180927
],
[
0,
0,
7.751668741060309
]
] |
[
[
5.845990313325287,
-0.010986203950186412,
1.932925465843162
],
[
1.9142484146740852,
-0.009329970700974959,
5.799781122103743
],
[
1.968605008237137,
-0.012284178965914213,
1.9512317641633274
],
[
5.769402464603793,
0.0038867510335100827,
5.809398020775218
],
[
5.83039262792893,
3.948162518372379,
1.9381683326051724
],
[
1.909017378585525,
3.9756023147814363,
5.8464069762148085
],
[
1.9565622027632952,
3.9457106806860796,
1.909148348860997
],
[
5.79230290123058,
3.957143925239405,
5.7949920798016095
],
[
1.5678162409628054,
1.9043858427641949,
2.2708601411286455
],
[
5.298924586542581,
1.8666806174549258,
5.957382200981824
],
[
6.26116988202786,
6.0605074448599625,
5.4701958778518796
],
[
2.4114794792927072,
5.984165960544012,
1.662865329586713
],
[
5.610236547282465,
6.088890766283192,
2.5522992949733756
],
[
1.6129434714625865,
5.8655444898515015,
6.249035244335675
],
[
2.1134005017249553,
2.0645038232717154,
5.410264127733401
],
[
6.1988567835580675,
1.8359111779992903,
1.5327393756256964
],
[
7.737611114919825,
4.313255161311601,
1.5842531108393327
],
[
3.7940632738058535,
4.331966332123968,
5.509306043960622
],
[
0.026403718598267102,
3.608063728224417,
6.124129573660137
],
[
3.9299305810531555,
3.590844365112192,
2.243935311632526
],
[
6.157378285173037,
3.5692142635360447,
3.827796188248639
],
[
2.273770756318047,
3.506672334259264,
0.0642968015980334
],
[
1.6202570929085716,
4.22232611028056,
3.79974500744358
],
[
5.486202880899357,
4.315700780992658,
7.7888421218933255
],
[
-0.12134181227511986,
0.48319757674635744,
5.952115823330664
],
[
4.03566734544177,
0.45320350753285726,
2.360700997225253
],
[
7.68862452964863,
7.4656890721122116,
1.6903906412844683
],
[
3.9291453785745456,
7.519269852419609,
5.43686023647545
],
[
1.6700393429240943,
7.49775287587405,
3.812554575636342
],
[
5.434802151279504,
7.419248892588463,
7.753362636618505
],
[
2.2313733871526,
0.4031727025620261,
0.06507152344500769
],
[
3.8791471680654905,
2.0786586184020526,
4.0102569517386435
],
[
0.25922025502418666,
1.9663496555712725,
0.09721439572155768
],
[
3.7036769046625575,
5.93744915484545,
3.7552381210700787
],
[
7.503723905367675,
5.914491837037049,
7.635496138594571
],
[
7.709229274895468,
5.860597802000445,
3.6830141941580856
],
[
3.7363125161167456,
5.908200369261675,
7.540172074435696
],
[
0.14838054230757408,
2.057401715653944,
4.046504126299045
],
[
4.041186192304639,
1.938642421729586,
0.22180585487292864
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4827901995544690693259288
|
4827901995544690693259288980595771001846726635701094865920265672190991775163544005046759278570327898190181243395950549276645463934269137765698625742277686
| 2025-04-16T17:47:42
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.64674
|
[
[
0.023897889663520133,
0.08232749455532272,
-0.037675917284218985
],
[
-0.00034504204424456704,
0.04719157008413808,
-0.03154949267150695
],
[
0.012026077926598643,
0.013971117468111425,
-0.012607404351365384
],
[
0.02820782989278368,
0.007036595131807237,
0.050789828958357694
],
[
0.02326257007236639,
-0.07970316955859823,
-0.039835643939699135
],
[
0.020606106286125803,
-0.04657193422226818,
-0.022268581590213263
],
[
0.012571923127739639,
-0.01714154477629306,
-0.006181189110047419
],
[
0.024606485694770527,
0.015081319813154673,
0.03013590015343197
],
[
-0.0019221567233773345,
-0.00266674819888573,
-0.004725173389811217
],
[
-0.011741199696328166,
0.13946691988079207,
-0.0009363957713403229
],
[
0.026978842581689016,
-0.13503845179579324,
0.05794186662210665
],
[
-0.004729801375501532,
0.0023291623538088915,
0.10494368929294184
],
[
0.021595466782588616,
0.10920195034866355,
0.043804655889776174
],
[
0.035365266873171354,
-0.11713868869723698,
0.013808880858634283
],
[
0.008357113715443672,
-0.006052891062299253,
0.0954807441078291
],
[
-0.04115436275112267,
0.09507193870518464,
0.03258307614234388
],
[
0.04226225110332076,
0.03301553569407217,
-0.05561553248177518
],
[
-0.05096774929711868,
-0.06144216646588128,
0.019123351093012223
],
[
-0.06745494831886446,
0.007246397149768166,
0.0006800567861601191
],
[
0.03132914913058475,
-0.017396598209892616,
0.009764535585931572
],
[
-0.03185339706517095,
-0.04889621148007063,
0.05802594169548071
],
[
-0.007198574630968247,
0.05467630849695745,
-0.044118587585769184
],
[
-0.005643571439022538,
0.11096624133793793,
-0.031029872722611075
],
[
0.17219732023427764,
0.0352577947610296,
-0.015759319716785763
],
[
-0.061565579417622994,
-0.019714190599475725,
0.007031452925484664
],
[
-0.04612533360315282,
-0.08602474090125185,
0.02631241264228372
],
[
-0.1751602595173435,
-0.009453432103415977,
-0.026449966661412513
],
[
-0.033991783564412424,
-0.08567455665068471,
-0.08196702589211044
],
[
0.014094016199220887,
-0.08663872033616693,
-0.07042302980825292
],
[
0.01649645499312643,
-0.010635111116342974,
0.05332725066823074
],
[
-0.006552199296220974,
0.07207367803779846,
0.073724326267344
],
[
-0.000827895217934058,
0.0011446551274044803,
-0.0007944708768373414
],
[
-0.013147336015235423,
0.0039361018296125766,
-0.03387325570867714
],
[
-0.021068904855157264,
0.007055621295200752,
0.00890038781342338
],
[
-0.006338026402885859,
-0.004045630824283355,
-0.08147260275419517
],
[
0.02461239923204148,
-0.014448314214846084,
-0.05640717514513511
],
[
-0.02427789871075819,
0.005856458780777011,
-0.05012854122527496
],
[
-0.03844621979134024,
-0.006213585009879622,
-0.016808586916906537
],
[
0.11204507622441348,
0.011989568261708383,
0.034249408101173266
]
] |
[
[
-0.000022051691788657825,
-1.8510125903681075e-7,
-0.000002911190080207426
],
[
-1.8510125903681075e-7,
-0.000009761655871309705,
-6.521524234795375e-7
],
[
-0.000002911190080207426,
-6.521524234795375e-7,
-0.000022602411014460844
]
] | false
| null | null | null | null | null | 0.177398
| 0.081086
| null |
CO_7635404631218218322074582
|
7635404631218218322074582639115659413851910070101469143120997695557788059002928286056862443753263390091414125749699533445756295446018862278547953443917784
|
10447856879526340029555122882671396373252713716082099018818533376867158351119942141945830129174814025067334508928608830813346874848085873222003173845209447
|
[
[
7.751668741060309,
0,
0
],
[
-0.000023255006223180927,
7.90089611599446,
0.000023255006223180927
],
[
0,
0,
7.751668741060309
]
] |
[
[
5.8457444821759434,
0.03199399934465359,
1.929276378013534
],
[
1.9196229657123727,
0.011303630352542605,
5.821786620057524
],
[
1.951712896780111,
-0.014745695249956172,
1.9402005741795754
],
[
5.792251752001071,
-0.002575075863917146,
5.822123668274677
],
[
5.845637743479922,
3.9186292689248448,
1.9291584423427648
],
[
1.9215759692674168,
3.9374977860833607,
5.823965193928115
],
[
1.9516316665674984,
3.9648339938434405,
1.9405915843300867
],
[
5.791889538152064,
3.953691913113781,
5.81990832824058
],
[
1.5062317599382742,
1.9754670052568701,
2.2407731473196666
],
[
5.319696606028413,
1.994186535217327,
6.0547622326875326
],
[
6.214484048540188,
5.906972277672094,
5.483064622363225
],
[
2.4628769912335304,
5.925346712291995,
1.6705575481919934
],
[
1.5993933432995644,
5.9504691600684385,
6.137990079987906
],
[
2.1622203892690557,
1.9506326399546083,
5.36382766903212
],
[
6.130003463678679,
1.9748907850022346,
1.3738485981277142
],
[
7.6747570739888165,
4.45785777287313,
1.6962247558161778
],
[
3.902858434115601,
4.344735681417676,
5.534752445763066
],
[
-0.06927295698358252,
3.573411401273472,
6.1017398539900345
],
[
3.9794061161131666,
3.59162237425363,
2.2690290004676927
],
[
6.14796601374502,
3.625013481157579,
3.7938201915140253
],
[
2.2177002685709755,
3.5781775457473803,
0.0530637743259429
],
[
1.7275090503950674,
4.361717140646952,
3.8333605369657464
],
[
5.489293275865985,
4.434747193481871,
7.859054111102859
],
[
-0.02645272612545413,
0.3771234954729691,
6.0987142874312
],
[
3.97877338579788,
0.3576426035591906,
2.2698157409375272
],
[
7.675448445448354,
7.394315189319336,
1.6954638596397011
],
[
3.860849105217362,
7.509456394281712,
5.537074548490761
],
[
1.7245359415806203,
7.486148845550281,
3.826240701770927
],
[
5.490589108471933,
7.418093117901031,
7.856292879783095
],
[
6.1467089932023535,
0.32318226048296816,
3.7971468300938676
],
[
2.22055528021903,
0.37490441818624637,
0.05794992790780433
],
[
4.0227478351243535,
1.9747016296483215,
3.9935953717511166
],
[
0.22126805843936173,
1.9753287790793208,
0.08302415533941641
],
[
3.649187008756577,
5.926180478057325,
3.823087816507889
],
[
7.535316983455104,
5.925999887274801,
7.61934373349916
],
[
7.737110622032983,
5.92457689637983,
3.767964455103328
],
[
3.7202752290939842,
5.926328122103044,
7.520038369745547
],
[
0.08641055143016828,
1.9744110583918637,
4.052059828586311
],
[
3.9874912725071834,
1.976148615564797,
0.195197563890757
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4825290243489202104507573
|
4825290243489202104507573475518812478303663084929531439727273312861280794684017106849534167751305051159910367547711805940250063280349187472749138480632524
| 2025-04-16T17:41:42
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.704425
|
[
[
-0.07775427336234352,
-0.09875452976309444,
-0.16478431559965814
],
[
0.0032933260392911026,
0.0038705386989997858,
0.02888017336945994
],
[
0.04219411686954669,
0.026953388660392288,
-0.001812370618390427
],
[
0.012830833216081127,
0.013567197161473409,
0.002741824411195278
],
[
-0.015163595114315821,
0.05363938259201085,
-0.09698303968496846
],
[
-0.059699986963793965,
0.04916694864295404,
-0.041018865614522906
],
[
0.007989703073695918,
-0.012435654660191487,
-0.028971704642001717
],
[
0.0018645640125645308,
0.0004273173454057157,
-0.021552786470111267
],
[
0.05556411041854947,
0.04648451671478446,
0.09194419170948036
],
[
-0.05906672425516925,
0.10614028070420431,
-0.017057212592602882
],
[
0.05013316921096527,
-0.13286406985229376,
0.006198158390911906
],
[
-0.08715885450569506,
-0.0996562156417574,
-0.038091407555082786
],
[
0.02039141917215843,
0.06968126654622192,
0.21820155487853388
],
[
0.04134513860569009,
0.11168203645803991,
0.03330478479971684
],
[
0.04870646406676773,
-0.1353492981679927,
0.07322476092310615
],
[
-0.0018697062188871023,
0.007956021622283073,
-0.09733373815616786
],
[
-0.13516160763721882,
0.02792423721409384,
0.0054561380185647965
],
[
-0.007284192366239068,
0.09623124912060847,
0.07782986379528531
],
[
-0.022365769289709868,
-0.02595862884729078,
0.002858809605033786
],
[
0.15694090829583937,
0.019109724246257412,
-0.04277570040462956
],
[
0.06689393360907188,
-0.001948896196254708,
-0.029984462177232232
],
[
-0.009917002003395825,
0.0264723352589157,
0.13636745501986192
],
[
0.028369552281628563,
-0.04855682586278089,
-0.06593234102675095
],
[
-0.026230651561754824,
-0.020540286045196886,
0.06520317617021029
],
[
0.043250583158519054,
0.043206617294461076,
-0.02838755000375756
],
[
0.026076128261761543,
0.004953230240217276,
0.05335578991332102
],
[
-0.047438653097937655,
-0.037128272310865094,
0.011103566112329264
],
[
-0.12673533124673658,
0.05307091168305053,
0.03573704839029329
],
[
0.005377462261829448,
0.04602326080764977,
0.01480981131932288
],
[
0.028106271317912882,
-0.016863865634874183,
0.057361568638604435
],
[
0.02822942715933848,
-0.030375269857747685,
-0.18020039304441224
],
[
-0.016114646173675473,
-0.03940498416018375,
-0.05205095505896842
],
[
0.08705703882050812,
-0.0626996930220662,
0.051164181578640916
],
[
-0.03202617519760936,
-0.0169062888370354,
-0.10464235600243914
],
[
-0.08277358095380583,
-0.02464993733819626,
0.12374436693921269
],
[
0.09182694940532572,
0.04255561397402348,
-0.15770246905221227
],
[
-0.038537236843249764,
0.04999587230215261,
0.10959944289739834
],
[
0.03701000156544594,
-0.04725713321475087,
-0.167011405157964
],
[
-0.038152856920637516,
-0.04776209787562742,
0.13720692020202177
]
] |
[
[
-0.000001084819453116665,
1.9770877513219724e-7,
-0.0000061914365406616205
],
[
1.9770877513219724e-7,
-0.000018605828412223326,
-0.0000011782296860052102
],
[
-0.0000061914365406616205,
-0.0000011782296860052102,
0.000004166784069525235
]
] | false
| null | null | null | null | null | 0.229963
| 0.108803
| null |
CO_7152842884733386495368188
|
7152842884733386495368188674645460969615096072174931173893461024562399958189784485854120220500108537478455529195667515520322534066798354665709394478682829
|
11259730237834257970146099967032956096679928584683820568116038003323588653670248938508377726456445175870753532908730220610903547890866925704407902864900199
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.026514424674684,
-0.012558862936429587,
1.9706630971608334
],
[
1.9841846842541089,
-0.010555162722897114,
5.991151208810421
],
[
2.0126096373144433,
-0.007338880007231079,
2.0061664983548892
],
[
5.944202445011609,
0.0025911584185607027,
6.014285016756317
],
[
6.010378143835859,
3.804604171949246,
2.010745696664747
],
[
1.9766094340797276,
3.843328464408483,
6.031898230198365
],
[
2.0179195782272896,
3.8198522671357953,
1.9725470083463386
],
[
5.9756209406334495,
3.8188733304411433,
5.9666148043653795
],
[
1.526075840418052,
1.8596571686190546,
2.3024882857814917
],
[
5.426049663977026,
1.821079822776435,
6.176794496710026
],
[
6.4782759865247845,
5.841510114510477,
5.621616046604197
],
[
2.5715393995363898,
5.782994641932732,
1.732840427294042
],
[
5.797479733550137,
5.863353928699472,
2.659482351070494
],
[
1.6726276555576893,
5.663756146207663,
6.5045802988348855
],
[
2.178032521961275,
2.0039599828436203,
5.515076730312165
],
[
6.3526178110481615,
1.7861419420873013,
1.4747284602212138
],
[
7.975066095041548,
4.1670335850524785,
1.622275781397963
],
[
3.880117061467237,
4.1748083046480495,
5.65892525093374
],
[
0.06579854418740137,
3.494841566759492,
6.309348436667476
],
[
4.049660908932211,
3.4684676454165144,
2.3348579750670706
],
[
6.331376704839747,
3.372143989360809,
3.9521455577459395
],
[
2.3578701297650224,
3.417391248925958,
0.08879073634095534
],
[
1.6473872877275435,
4.112008485861242,
3.889477984413081
],
[
5.667951773290985,
4.159059458081321,
8.020452218355365
],
[
-0.14879919167514036,
0.4504474744703125,
6.176503321662919
],
[
4.194556040663525,
0.4397569840590792,
2.4370882666685385
],
[
7.901040505224937,
7.2135927829432696,
1.7217240391098922
],
[
4.084537176165438,
7.2657063634496275,
5.581171476144122
],
[
1.7078969803354314,
7.254418635695963,
3.908645367444583
],
[
5.578983595662677,
7.159165394401662,
7.98040003416129
],
[
2.2958927426248965,
0.3934638606348593,
0.10908425301194095
],
[
4.033918732512728,
2.0064896953004605,
4.172229301286007
],
[
0.24900806388395702,
1.9194949851646577,
0.13556456815543375
],
[
3.823324845341767,
5.749148261077221,
3.837718143526092
],
[
7.71814324990882,
5.710421464670233,
7.83017696485981
],
[
7.913144312138379,
5.669281427546741,
3.781419548859749
],
[
3.8412131231465723,
5.685950528349711,
7.754717076617061
],
[
0.20902073798064788,
1.987531642724057,
4.220867625157534
],
[
4.193923520491759,
1.884170183476165,
0.24444151597753497
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4825645125903933458344726
|
482564512590393345834472663106602756265503555184079805558085174637630947783006143552732500760310373445152790724179863961913905351841847298602430538083945
| 2025-04-16T16:55:31
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,131.548515
|
[
[
0.003498242961245588,
0.009777391101738,
0.005747444006738488
],
[
-0.0004070056304315571,
-0.0003967212177864135,
0.008059637079682894
],
[
0.009382726766480616,
0.0045032871869922445,
-0.011395386321135213
],
[
-0.002910488778575633,
-0.007090588298194239,
-0.028118355502770927
],
[
0.00830826275537924,
-0.010927188435465052,
0.013586737545499182
],
[
0.009390440075964474,
-0.01579634360230828,
-0.015953180895146718
],
[
0.005160204044700791,
0.014276821633988317,
0.004085740033599416
],
[
-0.004811562456030424,
0.011924005131095592,
0.008825825821746092
],
[
-0.0000606780346063471,
-0.0013269463415396501,
0.024592344627383453
],
[
-0.004527455556708332,
-0.014345727198710778,
-0.009373470795099984
],
[
-0.00388982197270943,
0.015228386913980225,
-0.0028174148441370834
],
[
0.0022443159494864575,
-0.0032470461823879567,
0.00701576919620082
],
[
0.002644379601382543,
0.008627593768010948,
-0.008469728033907994
],
[
-0.0036579084675614423,
0.011721402201986265,
0.011290999532787007
],
[
-0.011618815185850957,
0.0054221994568358235,
0.0014282478060943145
],
[
-0.006559398385072575,
-0.011630128039760615,
-0.004925976546707645
],
[
-0.00403920306638014,
0.0014693854566748888,
0.0011505686646754378
],
[
-0.0038625682791998,
-0.01091150470618121,
0.008340658655211443
],
[
0.018923062156748053,
-0.006783084360104447,
0.0023494740687830503
],
[
-0.006604392690395078,
0.0021103614747834624,
-0.00020800224574802888
],
[
-0.005811978696086764,
0.0024397197897441853,
-0.01244825306568179
],
[
0.00420143967585728,
-0.00764826057387715,
-0.00007096244725149069
],
[
0.007079275444284582,
-0.013277433835196488,
-0.0016899861079132184
],
[
-0.011106908546438936,
0.008540690481159486,
-0.022752977425799525
],
[
0.007713823704489941,
-0.0006705437044633614,
-0.0010600658333981745
],
[
0.008315976064863097,
0.00432356707601836,
-0.019000195251586634
],
[
-0.0005676995780119255,
0.002822557050459655,
0.004532854873347033
],
[
-0.0032707003314717863,
0.0031233761203301046,
-0.01162781404691546
],
[
-0.0053378672731456455,
-0.0004442866262702026,
0.004358791189327977
],
[
-0.002170525288757552,
-0.0007363639453922803,
0.020063860629410606
],
[
-0.00048311028400561967,
0.001089119299120705,
0.025985111209852023
],
[
0.0061801606687829054,
-0.003909619467051332,
0.0009207120420564787
],
[
-0.0006959976257600917,
-0.004519742247224474,
-0.0026243249967245127
],
[
0.000540445884502295,
-0.0032159358341363967,
0.002027314842673928
],
[
-0.014769187889374565,
0.0027891327093629388,
-0.008224701902637448
],
[
-0.007694540430780297,
0.004163387349070249,
-0.007370324322142146
],
[
0.013154277993770893,
-0.002023458187931999,
0.0026515786902341428
],
[
-0.008885732525404052,
-0.0010657222603530031,
0.009804130574615372
],
[
0.007006513224820191,
0.00561400375266775,
0.0013140908257332207
]
] |
[
[
0.0000634255481313223,
6.853904204582839e-7,
6.252181845484846e-7
],
[
6.853904204582839e-7,
0.00006695622570694394,
-4.0687892853292764e-7
],
[
6.252181845484846e-7,
-4.0687892853292764e-7,
0.00006881984581340744
]
] | false
| null | null | null | null | null | 0.029144
| 0.01419
| null |
CO_1971509952787003661821388
|
1971509952787003661821388500398150672444238464304178504413909099217874095150062642389825502497437560323628754080582285345482783390751585588299469240148643
|
6090408635851263186296529935641538715720585714844047015096633572830290554664330982184781826577974879481677946066667931605313226798706087243455293034082610
|
[
[
8.505236626339089,
0,
0.3375578269004999
],
[
0,
7.6279029203991175,
0
],
[
0.6904030899941889,
0,
8.483888692055949
]
] |
[
[
6.465874760841442,
-0.08038598367116911,
2.202769366004874
],
[
2.535731130402382,
-0.043512678070251005,
6.3313106851917365
],
[
2.3291388115190665,
0.031005739604877007,
2.234071237328482
],
[
7.161848137045966,
0.032156637597506824,
6.90474390542772
],
[
6.540585473525454,
3.753763339648091,
2.423749971483277
],
[
2.6789334802769385,
3.8248952811705816,
6.54979244879052
],
[
2.370497372627112,
3.8081837663364544,
2.1794658537214757
],
[
6.875452199862585,
3.853979880029636,
6.554651823653353
],
[
1.779361680658066,
1.928627837655449,
2.4445410498668187
],
[
6.445232570057771,
1.843565217215395,
6.731376873504445
],
[
7.480559928598349,
5.817304309652832,
6.31980276157139
],
[
2.829897683849261,
5.733644674141121,
1.9871546649088563
],
[
6.329130271889536,
5.714293042943505,
2.9751842675307523
],
[
2.3944376961696108,
5.731440767034039,
7.040604313167756
],
[
2.819477561312968,
1.9319176911617937,
5.892746580574897
],
[
6.764550705422628,
1.8696575804563493,
1.7737118304279438
],
[
8.400857485288498,
4.114085694455473,
1.9391605755163286
],
[
4.512897194828688,
4.142367410764738,
5.986118436587943
],
[
0.8308949779961364,
3.4754860297691623,
6.98390327337796
],
[
4.672832957724594,
3.4242374605568684,
2.8153610727828213
],
[
7.354047589307125,
3.4772085017834233,
4.704915804086378
],
[
2.7028867978377815,
3.5109535357455597,
0.30174464301334125
],
[
1.9044971285037302,
4.123118405373013,
4.052297056524674
],
[
6.505778713838145,
4.176102398778728,
8.413069531076268
],
[
0.661821846689305,
0.3715461579550979,
6.835103996780287
],
[
4.714839418686267,
0.32360987591163737,
2.9149878347062024
],
[
8.355016682650408,
7.224152984406465,
1.9286197969532435
],
[
4.372965914393362,
7.291603806770212,
5.907805959500476
],
[
1.7959920042095092,
7.34522823127722,
4.103785596867948
],
[
6.4556350806324465,
7.292419618615452,
8.655056449322913
],
[
2.7043968547004495,
0.38117926873940566,
0.3773226343132444
],
[
4.843460488586947,
1.9119899549682127,
4.789166469342616
],
[
0.43702538832607374,
1.8791442583882942,
0.3688942411958129
],
[
4.212203424857282,
5.715702488705622,
4.075910118710504
],
[
8.815046645308541,
5.561750087783306,
8.525578623232398
],
[
8.604860148652302,
5.61899180115742,
4.023326817806279
],
[
4.548300105246812,
5.777490470359809,
8.248315114621228
],
[
0.8161072453327862,
2.0777939507044,
4.628524401828084
],
[
4.593290695089864,
1.9733332298821396,
0.5501917524623767
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4831374051260431781984428
|
483137405126043178198442857989523269581970812524962709111298127849109290945433387324478564038697895325874792899392188685599620215555558205866511651300944
| 2025-04-16T18:04:13
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.47618
|
[
[
0.03539329189762937,
0.003307981327310432,
-0.049067189840296135
],
[
-0.025206581172614657,
-0.04712395007099626,
0.007117584881387742
],
[
-0.013434785348667185,
-0.021024938991099276,
0.041338967958103
],
[
-0.02426710007748079,
0.04473410968258102,
0.06702660253219424
],
[
0.020614333816241916,
0.0018609644681387306,
0.027976687718584074
],
[
-0.022647047975554547,
0.018416811944290862,
0.030781761267546986
],
[
0.013816337057802011,
-0.01349983425864772,
-0.01337564997595761
],
[
-0.022540090084045054,
-0.007462626925632309,
-0.005872142510060854
],
[
-0.03969706147930583,
0.0029793943432980946,
0.06458328319802427
],
[
0.00006479179966440454,
-0.10399803755022088,
-0.03456179713526951
],
[
-0.034685981417959616,
0.13283630193815188,
0.054967357374815014
],
[
0.05305342818155379,
-0.015477783920624955,
-0.0006851989924826909
],
[
0.04271656503191998,
0.006558627054124189,
-0.04431553408792368
],
[
-0.024671791715067188,
-0.11384150600320396,
-0.01623343113972688
],
[
-0.04522930415144469,
0.10904742704867026,
-0.05215148519257469
],
[
0.025468576584749686,
0.037612411036135225,
-0.04389670138295021
],
[
0.05843706109097032,
-0.012487590944049462,
0.00903562783970702
],
[
-0.04017065868161469,
-0.03150141304239091,
0.017079838300422198
],
[
-0.015479069472205597,
-0.0043811597868311635,
-0.0655297062716936
],
[
-0.0071494665605876875,
-0.057399106744759204,
0.05281997201450903
],
[
-0.014145952483078861,
-0.020284718390965066,
0.06450100789686311
],
[
0.0089446107877975,
0.06499928768952032,
-0.027149563831598403
],
[
-0.011772310044579725,
0.05973392552552293,
-0.012129179163366206
],
[
-0.048201499405891184,
0.026961359080192277,
0.01723950380673805
],
[
-0.16211731029045628,
0.007847778179192934,
-0.00684453372565918
],
[
0.06237701957532484,
-0.003822201959567611,
-0.04641843936353941
],
[
0.03671946690822064,
0.024702902063318745,
0.012404544311939927
],
[
0.1423763802181032,
-0.027311029110127158,
0.053284827466069516
],
[
0.0010438678834820733,
0.028209629664996575,
0.03448749225390835
],
[
-0.03646492769525333,
-0.02491733206696999,
-0.07210787370984355
],
[
0.017049499283119024,
-0.05336838831881131,
-0.019648884579179064
],
[
-0.04973464822096595,
-0.02631292686291597,
-0.052217305433503614
],
[
-0.01434521297807852,
-0.0013002068686622768,
0.000905542533404892
],
[
0.05427084552842266,
-0.007806897638928489,
-0.04496448052583224
],
[
0.02388554836834596,
0.03091263041845644,
0.005076128971326741
],
[
-0.03442372889550846,
-0.023181837433102013,
0.018829988222309507
],
[
0.01864152636058725,
0.025806933760774912,
0.023484970495817617
],
[
0.05423716407700981,
0.020753430497267484,
-0.02327722536038572
],
[
0.01727421369941541,
-0.030778675943753442,
0.02750463317817198
]
] |
[
[
0.00001708948806729639,
0.0000013037317780456487,
-0.000005163350909974195
],
[
0.0000013037317780456487,
0.000016937624805238323,
-3.0143424846242247e-7
],
[
-0.000005163350909974195,
-3.0143424846242247e-7,
0.000022073468407368038
]
] | false
| null | null | null | null | null | 0.162451
| 0.068608
| null |
CO_8321115061145783706949826
|
8321115061145783706949826594943750596305999957545247075024273628617713685278407048448367751913533961223031859007435591316260207543686394421949180903147416
|
6925279210118961724037023243287907261414081609380135840465992729160492602537510611051023685125003538336284346778888647121095084253278775342288617852272660
|
[
[
7.911497191653746,
0,
0
],
[
0,
7.707902722923728,
0
],
[
0,
0,
7.911497191653746
]
] |
[
[
5.935561614038622,
-0.024501858051921777,
1.9652606973038897
],
[
1.9630781683966223,
0.004951017156015598,
5.917561557592607
],
[
1.9915244470620395,
-0.00351480364165322,
1.9769745233378297
],
[
5.896760119105998,
-0.010890703870592454,
5.950663657417345
],
[
5.944284411532787,
3.855380314131861,
1.9784397247062266
],
[
1.9656714305920917,
3.881740956049124,
5.969341650057713
],
[
1.9943650305712168,
3.846940939148435,
1.949961491503653
],
[
5.935681188407177,
3.853369276064034,
5.892521566131559
],
[
1.5932260941286114,
1.9306630797303568,
2.2773177576679124
],
[
5.44623234813596,
1.9346859729036998,
6.104428993066723
],
[
6.385938868774588,
5.776547049594202,
5.563382222553239
],
[
2.412513416984973,
5.776221837762517,
1.6977541162447716
],
[
5.715528391187373,
5.8772472067865325,
2.6096034720333643
],
[
1.6703452880290908,
5.776928128304824,
6.383092217147065
],
[
2.20460068694631,
1.968897830579214,
5.520437626859794
],
[
6.262721406081623,
1.8386549856964194,
1.5646949013638363
],
[
7.851400224792383,
4.198873649292954,
1.655686889766886
],
[
3.845979728980057,
4.248978423884962,
5.629354860591414
],
[
0.08735012845830176,
3.5033848847828852,
6.2517388080871195
],
[
4.038577161233195,
3.538791983809935,
2.2368292071626437
],
[
6.25037353683975,
3.4405779875171763,
4.003927074133446
],
[
2.296718275700805,
3.4486484391525756,
0.09074648673369556
],
[
1.6739895926264707,
4.107548922498626,
3.859174523996297
],
[
5.650428446669918,
4.188601335042017,
7.821961583299725
],
[
-0.031418897151225755,
0.3957435119811939,
6.081612931377747
],
[
4.108213423744893,
0.3940021348901283,
2.4417342312254533
],
[
7.808355026500648,
7.309362406147423,
1.7318337764855054
],
[
3.9356197928314995,
7.3924731909892625,
5.581370008267109
],
[
1.687030089712982,
7.3484582993042915,
3.860287908996078
],
[
5.560749347491331,
7.244417313542667,
7.910915206097334
],
[
2.2657678895017717,
0.3913271689133594,
0.0916477249362828
],
[
3.9980665139162705,
2.047642589542194,
4.101172547261695
],
[
0.23562505910961035,
1.9239826866878151,
0.12805804895770043
],
[
3.751679959424171,
5.81328716873396,
3.8220972449386283
],
[
7.66471476166517,
5.760215630091802,
7.772270766924486
],
[
7.864728241509832,
5.716159817151274,
3.7305381999743665
],
[
3.801792316192774,
5.751396656315077,
7.693569582134067
],
[
0.2102665903291127,
2.0037780404998324,
4.152262242924372
],
[
4.121968004656425,
1.9129569018220034,
0.2063244732429471
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__epitaxial__AFM__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4832027260124912711933273
|
4832027260124912711933273982683284275628251002080189861574106716096666093161729559335822823319429012477154302709385769802242879209259096576747871407205793
| 2025-04-16T21:43:16
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.934874
|
[
[
0.0012999497583461481,
0.001740893950506679,
0.0014400748806362297
],
[
0.0003812945988186982,
0.0011045459180884204,
0.0020568825290287157
],
[
0.0024929416251828034,
-0.00007713309483857683,
0.0006384049149472876
],
[
-0.0017295810965970214,
-0.0012385003927914155,
0.0006952262948117058
],
[
0.00015143797619973922,
-0.00022599996787703015,
-0.0004473719500637456
],
[
0.00021905798934155824,
-0.0018877039410161037,
0.001811085066809784
],
[
0.0038916217449223296,
0.000922511814269379,
0.00025479632328343215
],
[
0.0002427121384253884,
0.00444749424839234,
0.001169080607436696
],
[
-0.004993853670165593,
0.00047796807768304777,
0.0015313490428618788
],
[
0.00012829804774816615,
-0.0018241976929323422,
-0.0016460202438552298
],
[
0.0011264002949593504,
-0.0016380498240552435,
-0.0011258860743270933
],
[
0.0035913168956841373,
-0.0011495402234109233,
0.004772224577662749
],
[
0.0009291966824887224,
-0.002027057732357799,
-0.0027096856216792045
],
[
0.0018738199839451598,
0.002905860792885318,
0.0048519287756626115
],
[
-0.0032737856552653294,
-0.00009975880265789271,
-0.00013549713659976665
],
[
-0.0010042728947982705,
-0.00043811597868311647,
-0.00010310123676756436
],
[
-0.0004185755946573436,
0.0008433218369017734,
-0.00016197949916101135
],
[
-0.0003710101861735546,
-0.0009423093086112803,
-0.0005178201766829792
],
[
-0.00024168369716087408,
0.00032293055705750833,
-0.0009145413944693927
],
[
0.0013480293874621944,
-0.0030321019581044557,
0.0008026984069534564
],
[
-0.00041369049865090044,
0.0001858907585609702,
-0.0012187028984495141
],
[
0.0001774061181287267,
-0.0023672146805959232,
0.0008566915733404601
],
[
-0.0015683729283843956,
0.005429655656003552,
0.000537360560708752
],
[
0.00003805232678703124,
0.0016082250273843272,
-0.0008489782638566024
],
[
-0.0021622977586414375,
0.0017511783631518228,
-0.001511808658836106
],
[
0.0015328917047586505,
-0.0016933285420228901,
-0.0019506959684676083
],
[
-0.003454791317819857,
-0.001258812107765574,
-0.0006857132131149481
],
[
-0.0005250192655345797,
0.0012449281506946301,
0.0007103958034632927
],
[
-0.003364031376226464,
-0.0038677104855223713,
-0.0023613011433249657
],
[
0.0015398336832941222,
0.0014359611155781722,
-0.0011246005227464504
],
[
-0.00021725821712865808,
-0.0007132240169407071,
-0.0013184617011074067
],
[
0.00031598857852203644,
0.0015169508651586778,
-0.0034074830196521963
],
[
-0.00006042092429021852,
0.0004851671665346483,
0.005041161968333254
],
[
0.0028912055048659884,
-0.000901171658030706,
-0.0029801656742464806
],
[
-0.0018869326100677182,
-0.0006602592918182178,
0.00044968594290890294
],
[
0.000209802017960929,
-0.000839208071843716,
-0.0018666208950935594
],
[
0.0015814855545069537,
-0.00006453468934827596,
0.003424452300516683
],
[
-0.002618411459453555,
0.0009299680134371081,
-0.0028379836694273704
],
[
0.0023415036489830643,
-0.0004077769613799429,
-0.001169080607436696
]
] |
[
[
0.000008440732025861255,
-0.0000012464248867029826,
0.0000036240878085101895
],
[
-0.0000012464248867029826,
0.00000524988431590162,
3.8968686113012786e-8
],
[
0.0000036240878085101895,
3.8968686113012786e-8,
0.00001084303691094581
]
] | false
| null | null | null | null | null | 0.006082
| 0.003021
| null |
CO_6755400488713448698838933
|
6755400488713448698838933488571096957002941390482332729816012962138187514147456214448866001572336475451843917036836883483408450444905147910009051550740818
|
11776757517212382201969870836250001114745041147317411237002037889894912717818192979667062267246959220636376407037998883065887322368876734360773347871761
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
6.007759215351907,
0.004478855155954342,
1.9468236346320968
],
[
2.1972874981881603,
0.015769192329833075,
5.904875497668622
],
[
2.0542067653261253,
-0.00782215462630747,
1.9619316717806439
],
[
6.136017811587698,
-0.016397891163552485,
5.893848804442267
],
[
6.008182349626194,
3.815998075824799,
1.9538298018623008
],
[
2.197623318101743,
3.7882321890391664,
5.913449947997193
],
[
2.0519304300569834,
3.8134202406405664,
1.9631273177844908
],
[
6.1335246323176005,
3.8189928764350527,
5.910238444890373
],
[
1.610996830881907,
1.891697833003107,
2.2562436258728775
],
[
5.702123749503473,
1.812213523330368,
6.117025844033127
],
[
6.5643904350430216,
5.802520890766368,
5.623380379576805
],
[
2.5148477805705083,
5.727042473510878,
1.7027203132389508
],
[
1.94342882635855,
5.7324202353036355,
6.261103251132953
],
[
2.4263568662401473,
1.8859120918781955,
5.430028885556006
],
[
6.260979531353686,
1.907299848926733,
1.4180020021158215
],
[
7.849798148972759,
4.272744504961884,
1.6586369930293352
],
[
4.085934931869483,
4.130170202159072,
5.599171245338887
],
[
0.30196188877951435,
3.4710060864943006,
6.208686713886646
],
[
4.1363372805237235,
3.53813080528429,
2.3482016921795403
],
[
6.399594225427165,
3.5584381655626873,
3.8465444767323094
],
[
2.2961233501255114,
3.4600242337676197,
0.08524277573799606
],
[
1.8300804243451523,
4.179037228469972,
3.8555452372824894
],
[
5.8885522897223,
4.246746150066534,
7.9653143324003155
],
[
0.2822626401531972,
0.3702412363073625,
6.194610405265459
],
[
4.135647317354602,
0.28037637239606505,
2.3138095457604426
],
[
7.8492955318772335,
7.16593469492608,
1.6700081604215067
],
[
4.106221828090377,
7.261090698953445,
5.594643381668662
],
[
1.8436391387696114,
7.237029003533575,
3.8534323510093342
],
[
5.900304737803121,
7.21009318335097,
7.916468047459997
],
[
6.379882020179904,
0.26890325700584405,
3.870743398362905
],
[
2.2902905306759185,
0.3562319007223273,
0.08062163279218501
],
[
4.323803817696821,
1.900240590042328,
4.068601606547544
],
[
0.2511415943748737,
1.9092743734695075,
0.1406825831119175
],
[
3.775918841708985,
5.6991828386721615,
3.8301815714506677
],
[
7.959127612828583,
5.719640615034104,
7.689791698671916
],
[
7.953201795937156,
5.719954305165875,
3.7260496252136184
],
[
4.063344117231288,
5.714275848398298,
7.619835325233549
],
[
0.28126571175762,
1.915879137219485,
4.157079446880501
],
[
4.136268767789208,
1.8995068247930178,
0.23523704182171518
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4834475536801665801528076
|
4834475536801665801528076074013437107781715077093344103812873694978338844948784743563318958572132494022952655444824628142174930420652778936435117792626871
| 2025-04-16T15:42:26
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.785204
|
[
[
0.0001884618617222561,
-0.000022625707819315873,
0.00004062342994831713
],
[
-0.0001884618617222561,
0.000022625707819315873,
-0.00004062342994831713
],
[
-0.00007147666788374786,
-0.00007661887420631966,
0.0001144140906772223
],
[
0.00007147666788374786,
0.00007661887420631966,
-0.0001144140906772223
],
[
0.00017946300065775544,
0.000015683729283843956,
0.00001851194276125844
],
[
-0.00017946300065775544,
-0.000015683729283843956,
-0.00001851194276125844
],
[
-0.00007559043294180529,
0.00006864845440633339,
0.00006736290282569042
],
[
0.00007559043294180529,
-0.00006864845440633339,
-0.00006736290282569042
],
[
-0.035688454540544985,
-0.000014141067387072421,
0.012437197322088258
],
[
-0.03577895737182225,
-0.000022368597503187284,
0.012479106303617218
],
[
0.035688454540544985,
0.000014141067387072421,
-0.012437197322088258
],
[
0.03577895737182225,
0.000022368597503187284,
-0.012479106303617218
],
[
-0.01249144759879139,
0.00004036631963218854,
0.035706709372990114
],
[
-0.012393745678662525,
0.000034195672045102396,
0.035714422682473976
],
[
0.01249144759879139,
-0.00004036631963218854,
-0.035706709372990114
],
[
0.012393745678662525,
-0.000034195672045102396,
-0.035714422682473976
],
[
0.0073908931474324325,
0.025665523086904184,
0.025298369555472558
],
[
0.007487309515980654,
0.025711545833491202,
0.025295798452311277
],
[
-0.0073908931474324325,
-0.025665523086904184,
-0.025298369555472558
],
[
-0.007487309515980654,
-0.025711545833491202,
-0.025295798452311277
],
[
-0.025352105611543437,
-0.025678378602710616,
-0.0074934801635677395
],
[
-0.02524489060971781,
-0.025720287584239575,
-0.00752073385707737
],
[
0.025352105611543437,
0.025678378602710616,
0.0074934801635677395
],
[
0.02524489060971781,
0.025720287584239575,
0.00752073385707737
],
[
-0.0074027202219743475,
0.025654210232994527,
-0.02530016932768546
],
[
-0.007508392561903198,
0.0256935481113622,
-0.02531251062285963
],
[
0.0074027202219743475,
-0.025654210232994527,
0.02530016932768546
],
[
0.007508392561903198,
-0.0256935481113622,
0.02531251062285963
],
[
0.02536958911304018,
-0.025650867798884855,
0.007452085402671036
],
[
0.0252564605739436,
-0.02569097700820092,
0.007505050127793526
],
[
-0.02536958911304018,
0.025650867798884855,
-0.007452085402671036
],
[
-0.0252564605739436,
0.02569097700820092,
-0.007505050127793526
],
[
0.0037944340454257233,
0.000055278717967646735,
0.0008019270760050704
],
[
0.0037023885522516884,
0.00006504890998053314,
0.0007317359597019656
],
[
-0.0037944340454257233,
-0.000055278717967646735,
-0.0008019270760050704
],
[
-0.0037023885522516884,
-0.00006504890998053314,
-0.0007317359597019656
],
[
-0.0007301932978051941,
-0.00005142206322571789,
-0.003768980124128993
],
[
-0.0007975562006308845,
-0.00007507621230954813,
-0.0036890188158130014
],
[
0.0007301932978051941,
0.00005142206322571789,
0.003768980124128993
],
[
0.0007975562006308845,
0.00007507621230954813,
0.0036890188158130014
]
] |
[
[
-0.000009625838538827586,
0,
-0.000007382273742762217
],
[
0,
-0.0000019965720943784787,
0
],
[
-0.000007382273742762217,
0,
-0.000009625838538827586
]
] | false
| null | null | null | null | null | 0.037893
| 0.02309
| null |
CO_7454982968963086555045759
|
7454982968963086555045759102886051650868157845336651846327913138913926353911698638686145184566315080409540082494027978887955811483698268824748213017065148
|
5742801820194885774344920729360682340731157777020917831918949064076635405038889933752024779403943049778651800406802059450385925681463665143857089408217833
|
[
[
7.831582827,
0,
0
],
[
6.79e-7,
7.776245165,
-0.000005104
],
[
0,
0,
7.831582827
]
] |
[
[
5.873682546605679,
5.67665897045e-7,
1.9578934199274418
],
[
1.9579002803943217,
-5.67665897045e-7,
5.8736894070725585
],
[
1.9578976333194982,
0.000001407500374865,
1.957892777737099
],
[
5.873685193680502,
-0.000001407500374865,
5.873690049262901
],
[
5.873683003579347,
3.888122302555174,
1.9578917215705265
],
[
1.9579005024206533,
3.888122862444826,
5.8736860014294745
],
[
1.9578986071774556,
3.8881211050134183,
1.957891643255484
],
[
5.873684898822545,
3.888124059986581,
5.873686079744516
],
[
1.5400926487272792,
1.9440592305450313,
2.251075858177868
],
[
5.455882292289593,
1.9440596038047993,
6.166866230077107
],
[
6.2914913193361075,
5.832185934454969,
5.580502326885519
],
[
2.375701675773794,
5.8321855611952005,
1.6647119549862794
],
[
5.580509953401154,
5.832178088223596,
2.37569724454845
],
[
1.6647114523187145,
5.8321783137347065,
6.2914885562377245
],
[
2.251073325482945,
1.9440670767764028,
5.455880016388163
],
[
6.166872053681286,
1.9440668512652928,
1.540088704698888
],
[
7.745757642090784,
4.256072325856589,
1.6448965240007691
],
[
3.829963698989338,
4.256070109626718,
5.560688399565611
],
[
0.0858253940142253,
3.520172605856055,
6.186681198999384
],
[
4.001619807010641,
3.5201748220859272,
2.2708893234345426
],
[
6.18668658141299,
3.520173850055282,
4.001618379545461
],
[
2.2708895370050803,
3.5201754908430116,
0.08582738111827437
],
[
1.6448970420607318,
4.256071081657362,
3.8299593434546915
],
[
5.560693968994899,
4.256069440869633,
7.7457503418818785
],
[
0.0858259332556458,
0.3679508786883835,
6.186683855353751
],
[
4.001620917957279,
0.3679493312155957,
2.2708925671600917
],
[
7.745757102849443,
7.4082949550687,
1.6448938676458102
],
[
3.8299625880427786,
7.408296502541488,
5.560685155839469
],
[
1.6448954768821609,
7.4082950950411135,
3.829959725752961
],
[
5.560693304448635,
7.408296689171372,
7.745750215125141
],
[
6.18668814659164,
0.3679507387159705,
4.0016179972466
],
[
2.2708902015514227,
0.3679491445857117,
0.08582750787441996
],
[
4.121001443812652,
1.9440607158078578,
4.0505273120363325
],
[
0.20521632690523758,
1.9440606302691608,
0.13473763714777648
],
[
3.7105820621873478,
5.832184449192142,
3.781050410963667
],
[
7.626367179094763,
5.832184534730839,
7.696840085852223
],
[
7.696844352618493,
5.832184799123175,
3.7105752579881
],
[
3.781056103078032,
5.832185685615123,
7.626361925548325
],
[
0.1347391533815073,
1.9440603658768254,
4.121002465011901
],
[
4.050527402921968,
1.9440594793848767,
0.20521579745167529
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4835198209079296672840362
|
4835198209079296672840362500138937199359802917254063881628546192439026681985529566276069275395323519187798404147202820007724954665352459816810849625117729
| 2025-04-16T20:44:11
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.89565
|
[
[
0.03847064527137246,
0.0905210861097086,
0.018515285195368113
],
[
0.030067251699025636,
0.038863252724100815,
-0.008223416351056804
],
[
0.03255582244883425,
-0.02795637600360992,
-0.02078351240425453
],
[
0.00890604424037821,
-0.047378232173647436,
-0.00913178709793911
],
[
0.03745788773614194,
-0.08011300340250718,
0.019787724149888504
],
[
0.030669146949082664,
-0.04305646486984198,
-0.0034236809695682973
],
[
0.03222569280292514,
0.024675391259492988,
-0.02111184227795074
],
[
0.00348333056291013,
0.03890747569847493,
0.008363798583663014
],
[
0.0015573171847908663,
-0.01738734223851199,
-0.008326774698140499
],
[
-0.006183245992576448,
-0.20403143402573892,
-0.007638747492180393
],
[
0.021097186989931405,
0.19798754182450418,
0.006273491713537582
],
[
-0.004788679637894979,
0.017710787016201754,
-0.029208246132840017
],
[
-0.040006108079292384,
0.02500320691255694,
0.021129068669131352
],
[
0.0060050685434993355,
-0.02422107733089377,
0.006361423441653561
],
[
-0.04395300854218237,
-0.004340536356882847,
0.03746997192099999
],
[
-0.019891596717604453,
-0.042847691293145564,
-0.01388035752651803
],
[
-0.05235614500421305,
-0.016210291211275308,
0.0295183211740911
],
[
0.02498495208011181,
0.03518528965188134,
0.012631058500449216
],
[
-0.0037671803519160924,
0.011745570571702352,
0.024044442543713428
],
[
-0.0023412465386669352,
0.014277592964936702,
-0.07557886297757951
],
[
-0.004377046021773107,
0.03187782254520317,
0.013125481638364491
],
[
0.0012685822997784602,
-0.013380277961647924,
-0.01428556338473669
],
[
-0.03204622980226739,
0.018425296584723107,
0.017589430946989063
],
[
-0.029231643171607723,
-0.017070325218725438,
0.007759332230444702
],
[
-0.0008294378798308295,
-0.01215823262908874,
0.007405291325135634
],
[
-0.021559985558962866,
0.0490857017830574,
-0.00717980557789086
],
[
-0.0007880431189341268,
-0.0067843699116850896,
0.028055363475319423
],
[
0.004413041466031109,
0.005793209643009377,
-0.013090000414738744
],
[
-0.024421366267157938,
0.003752010843264506,
-0.05460071806401564
],
[
-0.014680227719994072,
-0.01212172296419848,
-0.020744431636202983
],
[
-0.004302484030095816,
-0.026562323869560707,
0.010422223774588502
],
[
-0.027142107632430672,
0.0073016758677358126,
-0.029716810338142368
],
[
-0.021086388356654006,
0.010166913230672814,
-0.009643436627035006
],
[
-0.038459075307146665,
-0.01797766752434323,
0.024198194512758328
],
[
0.0694588661227707,
-0.007807668969876877,
-0.039992738342853704
],
[
0.024366344659506423,
-0.0037687230138128643,
0.048435984014200455
],
[
-0.02899792989424683,
-0.012867599991287518,
0.009940141931847397
],
[
0.02682817593643767,
0.01571098297735359,
0.011965657002308424
],
[
0.02739433285255282,
0.0010497814207530308,
0.023569045569191666
]
] |
[
[
0.000009322685083624885,
-5.169081599108461e-7,
0.0000038470116158331595
],
[
-5.169081599108461e-7,
0.000007023532602957129,
6.93413385246257e-8
],
[
0.0000038470116158331595,
6.93413385246257e-8,
0.000010350770714312309
]
] | false
| null | null | null | null | null | 0.204268
| 0.052331
| null |
CO_1227026670628886946265460
|
12270266706288869462654606857877120533737329790164227835224081192389871694213520927921245267748828469478187742251909203686537807339269478819872653047760884
|
7500065458443923258391605566388150719949423525370758004355229177030735180133073843399737596202355379093527342529460873941350568328912990028242467354145693
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
6.007633396834296,
-0.0025661738410434846,
1.949442246661072
],
[
2.1940187109151834,
0.015511019337790968,
5.9062625543850515
],
[
2.0515662616726513,
-0.004861110936956554,
1.9646626536601934
],
[
6.132937511998192,
-0.010564757730179484,
5.9000344384384285
],
[
6.007626604083733,
3.8147006637444583,
1.9500462849942548
],
[
2.1942728308751054,
3.7949188260888373,
5.906875478529596
],
[
2.0512824818688538,
3.8152690360871073,
1.9645411120302503
],
[
6.132847286092029,
3.8188484205935813,
5.90267046818976
],
[
1.596353376273754,
1.90262619598698,
2.254470056313389
],
[
5.721314424170261,
1.882297997726702,
6.120699315244489
],
[
6.532381917198829,
5.738911320012008,
5.623519858703974
],
[
2.5392241859818263,
5.719232658567329,
1.7128835590379499
],
[
1.9588108880912518,
5.72065118855918,
6.269095333586123
],
[
2.4101404334864647,
1.9011516991696185,
5.428882921456306
],
[
6.282557821391707,
1.9049898816551547,
1.4171042500930762
],
[
7.850055833356491,
4.289335425653275,
1.6753236116922279
],
[
4.105822199159541,
4.136341202051403,
5.595369698674739
],
[
0.28010473228188015,
3.469144524544596,
6.193223957755586
],
[
4.136412071294781,
3.5157465674058117,
2.3220503359179117
],
[
6.38405859032352,
3.55192989371125,
3.856383298152333
],
[
2.2876625103498345,
3.4529274832837737,
0.08033966144981924
],
[
1.8439301656734743,
4.19100362629886,
3.8578037906150064
],
[
5.90107136528587,
4.235433069462541,
7.948444909806548
],
[
0.2750642756316501,
0.3457398777621138,
6.1930950950768375
],
[
4.136500789072504,
0.2954229349160642,
2.31972273712638
],
[
7.8500684202319375,
7.143967643505619,
1.6762736487491299
],
[
4.110568111819473,
7.291989874326935,
5.5944932880997875
],
[
1.8444452858114477,
7.240325497573522,
3.858035849560257
],
[
5.901922573099613,
7.200476851046283,
7.9392951612478155
],
[
6.382417107182694,
0.260078752769037,
3.8632748480527734
],
[
2.2876749531200193,
0.3589420426100948,
0.0800993121097945
],
[
4.319525930389841,
1.905609739209071,
4.074580484258555
],
[
0.2550809126189484,
1.906102091789,
0.13120753014916126
],
[
3.7892601384914983,
5.714480173423263,
3.827514972215094
],
[
7.950153732677899,
5.716104270792327,
7.693310707922501
],
[
7.951401652058959,
5.716591234764652,
3.7228378840896146
],
[
4.068346702763063,
5.715250835772165,
7.619697126343223
],
[
0.27125702277836117,
1.9070949522672973,
4.148323816771818
],
[
4.133881387217531,
1.9047751223956626,
0.2438764851717021
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4838236730663029318158567
|
4838236730663029318158567704164853868389121853127283626762419928162926324819858623495617375911580191487075285389423477641099377532573109195185608646700519
| 2025-04-16T20:47:27
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,124.750476
|
[
[
0.00015272352778038212,
-0.004802306484649794,
-0.0028027595561177536
],
[
0.0005229623830055509,
-0.0008253241147727721,
0.0003974925487347993
],
[
0.00015169508651586777,
0.0007535903365728957,
0.003365316927807107
],
[
-0.00341416788787154,
0.0013534287041008948,
-0.00007481910199341955
],
[
-0.000048850960064431995,
-0.0005229623830055509,
0.0021514991253640367
],
[
-0.0018239405826162133,
0.0014950964882877477,
0.0024266071636216274
],
[
0.00028924910564466315,
-0.0029997060582722533,
-0.001303806413088077
],
[
-0.00033887139665748087,
-0.0006628303949795036,
-0.0031292896576010625
],
[
0.0007103958034632927,
-0.00009590214791596386,
0.001674045268313246
],
[
0.001343915622404137,
-0.001332602768494479,
-0.002664691316356701
],
[
0.0011515971059399522,
-0.0015714582521779387,
-0.0007638747492180393
],
[
-0.0025639040724342943,
-0.0012528985704946165,
0.00019360406804482785
],
[
-0.00189027504417739,
0.0009909031583595837,
0.0006126938833344287
],
[
0.0034694466058391863,
-0.0013989372300556554,
0.002270026981099316
],
[
-0.0036311689946840688,
0.0012603547696623456,
0.0010317836986240296
],
[
0.001952752850996637,
0.0012451852610107588,
0.00032678721179943724
],
[
0.00085489180112756,
-0.0007566756603664388,
0.0006854561027988195
],
[
-0.0022828824969057457,
-0.0015604025085844094,
0.00039003634956707024
],
[
-0.0005116495290958931,
0.00030981793093495027,
0.0012379861721591582
],
[
-0.0005178201766829792,
-0.0005841546382441553,
0.0008808599430565476
],
[
0.00031084637219946465,
0.0015012671358748339,
0.0015935697393649976
],
[
0.00019077585456741338,
-0.001161624408268967,
-0.0004671694444056471
],
[
0.0006420044593730879,
0.0014645003606684455,
0.0008957723413920057
],
[
-0.0018190554866097705,
-0.0005286188099603799,
-0.0001496382039868391
],
[
0.0014832694137458327,
-0.0020093171205449265,
-0.0016010259385327264
],
[
0.0017951442272098118,
-0.0006936836329149343,
-0.0007088531415665212
],
[
0.003196395450110624,
0.00014732421114168175,
-0.0020782226852673886
],
[
0.000452771266702446,
0.0011793650200818398,
-0.0012996926480300197
],
[
0.004050001699657541,
-0.001682015688113232,
-0.0005239908242700654
],
[
-0.0030002202789045102,
0.0027366822048727063,
-0.0016953854245519188
],
[
-0.0005391603329216522,
0.00029130598817369186,
-0.002681660597221188
],
[
0.0009248258071145362,
0.0018131419493388127,
-0.0062140992305118785
],
[
-0.0000485938497483034,
-0.0022054922917510403,
0.005891425783770499
],
[
-0.0007384208279213089,
0.0030351872818979984,
-0.0026688050814147584
],
[
-0.0018321681127323286,
0.004283200756386172,
0.002788104268098424
],
[
-0.0020579109702932303,
0.0024572032912409296,
-0.0023954968153700683
],
[
0.005929735220873659,
0.005494704565984086,
0.006008668087925135
],
[
-0.006055462165460539,
-0.001504866680300634,
-0.002008802899912669
],
[
0.003539123501510034,
-0.003660479570722728,
0.00041086228517348596
]
] |
[
[
0.000029105023975113144,
0.0000018699238645111872,
0.0000013002933645650886
],
[
0.0000018699238645111872,
0.000028688402875051957,
-6.011492901845649e-7
],
[
0.0000013002933645650886,
-6.011492901845649e-7,
0.000032285556444631095
]
] | false
| null | null | null | null | null | 0.010073
| 0.00341
| null |
CO_3527006610751294719532531
|
3527006610751294719532531201643380804260061686013163686519069239145162645758716552951176866848932517675775029483691240950994797982658452074713345759258238
|
593780815663576299275502107248281149001779259011498835737736026439281615340534091843357888066038088038893900027657690680873632001031021948719690111478826
|
[
[
8.104942975788315,
0,
0.11382087753289528
],
[
0,
7.666786905781147,
0
],
[
0.4502336307196032,
0,
8.093230173620887
]
] |
[
[
6.165299309841356,
-0.03466859704498988,
2.0322850746946024
],
[
2.347029094393919,
-0.0023575983078229492,
6.10319890499781
],
[
2.1360166893515062,
0.0033526475799635666,
2.0629356402610934
],
[
6.3930158760672136,
-0.01261641853143202,
6.207978408465625
],
[
6.201807981793939,
3.818989354322747,
2.1105498363186683
],
[
2.359528793970074,
3.8743011431173238,
6.144543004313622
],
[
2.1782341959444307,
3.8137262354473056,
2.0395213438891036
],
[
6.412674918398816,
3.8400710709497705,
6.089858290588118
],
[
1.7017049640403592,
1.9188229104571457,
2.3398022772388387
],
[
5.901598671153177,
1.9525814522296323,
6.2888576806937495
],
[
6.925447848570252,
5.725405755207153,
5.76336772534725
],
[
2.6022744716833994,
5.747298142548021,
1.8287899207647553
],
[
5.995802911329024,
5.792039134226219,
2.707083429733107
],
[
2.0934323091679046,
5.767970483421424,
6.60358461382806
],
[
2.574480173612047,
1.945436037500592,
5.664415871663405
],
[
6.442290898821041,
1.8738752375375416,
1.5939402709436574
],
[
8.073569546319753,
4.17200754641495,
1.7085351797655515
],
[
4.213439550580577,
4.225878983620325,
5.700990490071422
],
[
0.4949009096944822,
3.4896996913678366,
6.492391054381715
],
[
4.324914270581698,
3.5000498613574282,
2.4603296518029127
],
[
6.748350314521701,
3.395286101001805,
4.212754530675119
],
[
2.4679951534540847,
3.47174298008397,
0.16375611171312437
],
[
1.8370819268142498,
4.093076441862553,
3.947138582955533
],
[
6.120924089062167,
4.190231813228255,
8.004566934728764
],
[
0.4283360051664946,
0.38316961029375024,
6.420867786071167
],
[
4.366676734168346,
0.36819670513859665,
2.6110689741382758
],
[
8.05330127784204,
7.297115961855225,
1.7795708487060573
],
[
4.261954254328917,
7.344656841111053,
5.705028498327324
],
[
1.802700447770532,
7.337610818607459,
3.9567462618757463
],
[
6.050456248980062,
7.221704127162614,
8.164516892585116
],
[
2.444257576398679,
0.37340151043283265,
0.18060749041713256
],
[
4.448090008734788,
2.015877279572152,
4.333938945690148
],
[
0.35487929987686007,
1.9179433536629535,
0.22562565990788064
],
[
3.9721498668367548,
5.791419972182495,
3.8911481767040796
],
[
8.178041475154425,
5.722790023851,
7.96268435088871
],
[
8.18852124067129,
5.650348294738902,
3.7799242564577464
],
[
4.253776699409758,
5.741344192504861,
7.851238772662031
],
[
0.5542863900896587,
1.9864254710093316,
4.400183567056205
],
[
4.311824541213655,
1.9194049652522456,
0.33539772989048977
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__isostatic__AFM__V_OIP__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4837229788186234267725393
|
4837229788186234267725393893920475143795164312721200112811149299212844040488704080960823564206069930706619980645582091287621197425939636314621018445774690
| 2025-04-16T15:45:48
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.703416
|
[
[
-0.00007867575673534838,
-0.0019522386303643796,
-0.004393758192321465
],
[
0.0005646142542183824,
-0.0018522227173903582,
-0.0013102341709912918
],
[
0.0003051899452446357,
0.00016249371979326852,
-0.0009441090808241805
],
[
0.0007052535971407209,
0.0014822409724813182,
-0.0006983116186052489
],
[
0.00012444139300623732,
-0.0015827711060875968,
0.0017712329678098528
],
[
0.0005389032226055234,
0.0005851830795086696,
0.0014243911513523856
],
[
-0.000472825871360476,
-0.0005694993502248257,
0.0015377768007650934
],
[
0.0013912239205717976,
0.0013937950237330834,
0.0006610306227666035
],
[
0.002188265900570425,
0.000029053465722530607,
0.00012546983427075164
],
[
0.0013827392801395541,
0.0029439131196723495,
0.00270505763598889
],
[
0.0004383730889992451,
-0.000616807648392486,
-0.002647722035492214
],
[
-0.0006191216412376434,
0.0014423888734813868,
0.000012855515806429473
],
[
-0.00040906251296058576,
0.001288894014752619,
-0.0029688528203368225
],
[
-0.000559214937579682,
0.0010652080397207462,
0.0005422456567151951
],
[
-0.000596753043734456,
-0.0029966207344787102,
-0.0011809076819786115
],
[
0.0014326186814685004,
-0.00040469163758639974,
0.0009466801839854665
],
[
0.001508723335042563,
0.0014645003606684455,
-0.0011436266861399658
],
[
0.0003856654741928842,
0.0004931375863346345,
0.004307369126102259
],
[
0.00022857107103831602,
-0.00010078724392240706,
-0.0020957061867641325
],
[
-0.0008484640432243453,
-0.0000560500489160325,
0.0006782570139472191
],
[
-0.000011569964225786526,
0.0009423093086112803,
-0.0011099452347271205
],
[
-0.0024996264934021464,
0.0011461977893012518,
-0.00132514656932675
],
[
0.0011431124655077087,
-0.0016012830488488549,
0.00033090097685749465
],
[
0.0002049169219544858,
-0.0005569009447345248,
-0.0018355105468420003
],
[
-0.00025273944075440344,
-0.0000097701920128864,
0.003316723078058804
],
[
0.0005106210878313786,
-0.0016884434460164468,
-0.001976921220712724
],
[
0.002392154381260396,
-0.0011662523939592819,
-0.001954809733525666
],
[
-0.0012634400934558886,
-0.0005571580550506534,
-0.0028292419186789985
],
[
-0.002315792617370205,
0.0022224615726155273,
0.0006497177688569456
],
[
-0.001515665313578035,
-0.002175667495080124,
0.004294770720611958
],
[
0.00079472798715347,
-0.0012546983427075165,
0.0006211785237666721
],
[
-0.0002740795969930764,
0.0006720863663601328,
0.00268680280354376
],
[
-0.0019321840257063498,
-0.0012960931036042195,
-0.0005599862685280679
],
[
-0.0013012353099267912,
0.0011438837964560945,
0.00022702840914154448
],
[
0.0001928327370964421,
0.003334977910503934,
-0.001352143152520252
],
[
0.0006209214134505435,
-0.00006916267503859056,
0.0016581044287132735
],
[
0.0038119175469224667,
0.0020378563656352,
-0.0010155857487079284
],
[
-0.003190739023155795,
0.00023577015988991655,
0.004798449829907865
],
[
-0.002724340909698534,
-0.0035787184901938367,
-0.001953267071628894
]
] |
[
[
0.000051960731449308576,
9.914092202281195e-7,
-0.0000029994426928751315
],
[
9.914092202281195e-7,
0.00004451656626389627,
-4.813778872783933e-8
],
[
-0.0000029994426928751315,
-4.813778872783933e-8,
0.00005885245820217757
]
] | false
| null | null | null | null | null | 0.005767
| 0.002724
| null |
CO_5702166881145832181588872
|
5702166881145832181588872116389554749765188048075444370433905086771910494390077877874588793814890553086724851843340020339564402683363895773389556058307511
|
6724088158026285393166496599719578130840114183222283097043665910187222488397680435694427943619359492383629154861667551282400821312005188526963440232506998
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.009198803382684,
-0.02324226900768569,
1.9626770165441223
],
[
1.979388918709193,
-0.005166094614652041,
5.991581050819253
],
[
2.014664708538343,
-0.006272808984453771,
1.9994394405493139
],
[
5.946172343778267,
0.0008022022605873901,
6.014900211549279
],
[
6.014271127684194,
3.8099060522914567,
2.016373176289218
],
[
1.9775221331172201,
3.8416672859256593,
6.027287321970105
],
[
2.0217680738912125,
3.823000218033427,
1.9674473054711281
],
[
5.979701986354207,
3.8034115446892462,
5.958171511157546
],
[
1.6280297410825557,
1.9386193517828105,
2.2517365613779954
],
[
5.454039037195511,
1.8811740496788856,
6.182691598546441
],
[
6.438202665048912,
5.762762560892475,
5.6212215026572565
],
[
2.462077951930546,
5.702468323529461,
1.7726034502765533
],
[
5.829628212590931,
5.789748712728439,
2.620092023517556
],
[
1.6791316730853867,
5.699998400459152,
6.4173501012378615
],
[
2.1930872852076027,
1.9617060935724406,
5.6014465646216
],
[
6.296660145953113,
1.8534278428248059,
1.5282680042957317
],
[
8.001919768901717,
4.1385307813764145,
1.7328825340380098
],
[
3.8795139496875373,
4.186108964375768,
5.719096842929789
],
[
0.06938120556814255,
3.493026380222034,
6.271096629440897
],
[
4.02533830669406,
3.5012170223337447,
2.2237057207284137
],
[
6.249467644122224,
3.3670887478720286,
4.071699853629427
],
[
2.279546143834328,
3.472792367783054,
0.010165122597712909
],
[
1.7196742981570545,
4.0574208370296105,
3.9818567763371266
],
[
5.743386368718275,
4.15678956073955,
7.88927729224353
],
[
-0.14116300699273954,
0.41525827529368986,
6.128186819899254
],
[
4.159403078819721,
0.3671044820372014,
2.4248264375962005
],
[
7.908374878292339,
7.276574466203436,
1.7817513941308267
],
[
4.072240744283955,
7.311851906636305,
5.611074208897234
],
[
1.7359933585457041,
7.343218676891949,
3.9671969885739276
],
[
5.634753662387136,
7.164060986319383,
7.984625101089067
],
[
2.2631802617692864,
0.3265583309358295,
0.029747995064092394
],
[
4.009294894041163,
1.996449681657307,
4.143596012143829
],
[
0.2108607843117903,
1.9152034324718257,
0.10674730874320765
],
[
3.8520940284260923,
5.743770956943011,
3.8630049174792633
],
[
7.727306689108806,
5.711156121413452,
7.855404106904936
],
[
7.964366874488562,
5.682189720972154,
3.814061601411205
],
[
3.8506771193100464,
5.687729613762436,
7.77269863816116
],
[
0.22114250159435586,
1.9977577882393271,
4.181561742843447
],
[
4.149368176262424,
1.8893686690978466,
0.20730232092321732
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4815921817988362892959256
|
4815921817988362892959256596414866178512515673419156012292689453249756439780130691852845517540702569654110986560598419602843097136010828096533575426420427
| 2025-04-16T16:07:44
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.29457
|
[
[
0.000017740611812872672,
7.713309483857683e-7,
0.00002802502445801625
],
[
-0.000017740611812872672,
-7.713309483857683e-7,
-0.00002802502445801625
],
[
0.00001439817770320101,
-5.14220632257179e-7,
-0.000002313992845157305
],
[
-0.00001439817770320101,
5.14220632257179e-7,
0.000002313992845157305
],
[
0.0000069419785354719155,
0.00000899886106450063,
0.00003393856172897381
],
[
-0.0000069419785354719155,
-0.00000899886106450063,
-0.00003393856172897381
],
[
0.000017740611812872672,
0.00000951308169675781,
0.0000146552880193296
],
[
-0.000017740611812872672,
-0.00000951308169675781,
-0.0000146552880193296
],
[
-0.0030570416587689287,
0.000055278717967646735,
-0.02011965356801051
],
[
-0.003053699224659257,
0.000050907842593460714,
-0.020078001696797677
],
[
0.0030570416587689287,
-0.000055278717967646735,
0.02011965356801051
],
[
0.003053699224659257,
-0.000050907842593460714,
0.020078001696797677
],
[
0.020210156399287776,
-0.000026225252245116125,
0.0021887801212026824
],
[
0.02022249769446195,
-0.00003496700299348817,
0.0022098631671252267
],
[
-0.020210156399287776,
0.000026225252245116125,
-0.0021887801212026824
],
[
-0.02022249769446195,
0.00003496700299348817,
-0.0022098631671252267
],
[
-0.008349657516275942,
0.0076395188231287775,
0.012822091465332757
],
[
-0.008350685957540457,
0.007648517684193278,
0.012873256418242347
],
[
0.008349657516275942,
-0.0076395188231287775,
-0.012822091465332757
],
[
0.008350685957540457,
-0.007648517684193278,
-0.012873256418242347
],
[
-0.012505588666178463,
-0.007652374338935208,
0.008879818988133094
],
[
-0.012471650104449488,
-0.00767037206106421,
0.008912471998281424
],
[
0.012505588666178463,
0.007652374338935208,
-0.008879818988133094
],
[
0.012471650104449488,
0.00767037206106421,
-0.008912471998281424
],
[
0.008384110298637174,
0.00765031745640618,
-0.01282132013438437
],
[
0.008379739423262988,
0.007643118367554579,
-0.012878912845197175
],
[
-0.008384110298637174,
-0.00765031745640618,
0.01282132013438437
],
[
-0.008379739423262988,
-0.007643118367554579,
0.012878912845197175
],
[
0.012489647826578491,
-0.007664201413477124,
-0.008837910006604135
],
[
0.012461365691804345,
-0.007676285598335167,
-0.008883161422242766
],
[
-0.012489647826578491,
0.007664201413477124,
0.008837910006604135
],
[
-0.012461365691804345,
0.007676285598335167,
0.008883161422242766
],
[
0.02794326337748736,
-0.00004010920931605995,
-0.014312302857614062
],
[
0.027936835619584145,
-0.000038823657735417005,
-0.014302018444968919
],
[
-0.02794326337748736,
0.00004010920931605995,
0.014312302857614062
],
[
-0.027936835619584145,
0.000038823657735417005,
0.014302018444968919
],
[
0.013121367873306434,
0.00003393856172897381,
-0.028492193902421897
],
[
0.013148878677132193,
0.00005167917354184647,
-0.0285209902578283
],
[
-0.013121367873306434,
-0.00003393856172897381,
0.028492193902421897
],
[
-0.013148878677132193,
-0.00005167917354184647,
0.0285209902578283
]
] |
[
[
-0.00003485290517678253,
0,
-2.1719311818870365e-7
],
[
0,
-0.00003529015675772706,
0
],
[
-2.1719311818870365e-7,
0,
-0.000034834566971552876
]
] | false
| null | null | null | null | null | 0.031406
| 0.017202
| null |
CO_1107586148212246889242727
|
11075861482122468892427278567698201737154374457984598289844529674453856621319795131494107813249753453386557237859954309104627808437200007859898451186750109
|
7321249989303468125041406776513303264748869066078253467586199141887267983514049817673333462847711867603576986888232465431717725662447783634800873825805270
|
[
[
7.783428548,
-0.000002374,
-0.083438224
],
[
-0.00000251,
7.578022317,
7.6e-7
],
[
0.239793778,
7.13e-7,
7.780184271
]
] |
[
[
5.897518300382967,
-0.000002049352811722,
1.882467719948225
],
[
2.1257040256170328,
3.88352811722e-7,
5.814278327051776
],
[
2.005804360460737,
5.458775922400007e-8,
1.9241865559705855
],
[
6.017417965539263,
-0.0000017155877592239999,
5.772559491029416
],
[
5.897518124991652,
3.7890090257885807,
1.8824677614991256
],
[
2.125701691008347,
3.7890116302114194,
5.814279045500875
],
[
2.0058022445981885,
3.7890098869340756,
1.9241865404956369
],
[
6.017417571401812,
3.789010769065925,
5.772560266504363
],
[
1.6020619478673466,
1.894505361877719,
2.2182391156368895
],
[
5.613674201777271,
1.894504879966187,
6.066609893791743
],
[
6.42115834150277,
5.683515294122183,
5.478508145471128
],
[
2.409546087592847,
5.6835157760337145,
1.6301373673162736
],
[
5.620482675599895,
5.683516943999148,
2.2980736711865823
],
[
1.8486646206661042,
5.68351967724865,
6.229882886786604
],
[
2.4027369005328443,
1.8945037120008799,
5.398672679202255
],
[
6.174555181186063,
1.8945009787513087,
1.466863461182524
],
[
7.757111068750898,
4.139295462027413,
1.559446389283879
],
[
3.9852951432616326,
4.139294830634093,
5.491252951484824
],
[
0.2661082802434643,
3.4387249666320594,
6.137300422722392
],
[
4.037924672738443,
3.43872559802524,
2.205493855515153
],
[
6.262955337000187,
3.438724289793904,
3.9011575070227784
],
[
2.2513399818602844,
3.438726840505978,
0.052781851194943885
],
[
1.7602645957513166,
4.139296138865392,
3.7955892987256257
],
[
5.771879834139791,
4.139293588153353,
7.643964955805033
],
[
0.2661078389742527,
0.3502890129210425,
6.137300603427596
],
[
4.037924143183297,
0.3502878786352698,
2.2054962241207243
],
[
7.7571115100198185,
7.2277322947890195,
1.5594462085787637
],
[
3.9852956728164877,
7.227733429074649,
5.491250582879341
],
[
1.7602650060463685,
7.227735972523641,
3.7955871026193324
],
[
5.771878546467446,
7.227735664906772,
7.6439632448664305
],
[
6.262954926704843,
0.3502853351862431,
3.9011597031291605
],
[
2.251341269532338,
0.3502856428031464,
0.05278356213363501
],
[
4.225865736224409,
1.8945066147394376,
3.985657370145818
],
[
0.21425410659992325,
1.8945064449403806,
0.13728183781810913
],
[
3.7973540797755905,
5.683514041260564,
3.711089436854182
],
[
7.808965709400076,
5.68351421105962,
7.559464969181891
],
[
7.757263815159831,
5.683513402283368,
3.5982821238574645
],
[
3.9854439400218236,
5.68351317252711,
7.530095437133303
],
[
0.2659560008401698,
1.8945072537166328,
4.098464683142536
],
[
4.037775875978176,
1.8945074834728894,
0.16665136986669749
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__isostatic__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4821073388137478159870781
|
4821073388137478159870781145365397692960793661503246332059115223977021298100792196211081502612802945122328814123582012099775350853801032685453493910385783
| 2025-04-16T18:54:19
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.979494
|
[
[
-0.008210560835250376,
-0.016985221704086877,
-0.004546995940734104
],
[
-0.010433793738814288,
0.013705008290918334,
0.009585586805906073
],
[
0.001623908756668171,
-0.029711668131819795,
-0.014797727134464839
],
[
-0.001475556104261975,
-0.02549531605762706,
-0.015331488150747792
],
[
-0.008283837275347023,
0.02795020535602283,
0.004002950511806009
],
[
-0.006473523539485626,
-0.023681402777339863,
0.01584030946636627
],
[
-0.00007661887420631966,
0.0266764808499218,
-0.015624336800818255
],
[
-0.006609792007033779,
0.028776815022376247,
0.003532438633290691
],
[
0.03957750518230604,
-0.018055571950130193,
-0.02445839015268046
],
[
-0.011648897092838005,
-0.06985841555403452,
-0.0008348371964695299
],
[
0.04109985536410341,
0.05869957072373761,
0.018433009894206962
],
[
-0.027971802622577632,
0.0132352677433514,
0.03574630436167392
],
[
0.00592587856613173,
0.013038578351513029,
0.009852467314047549
],
[
-0.02646050818437378,
-0.010855711767581305,
0.0166841455239003
],
[
-0.05302874559120545,
0.0031997378842202957,
-0.018759539995690272
],
[
0.0252348633073888,
0.019085298766225195,
-0.014027938847975843
],
[
0.0024278927152022703,
0.014836293681884126,
0.00016300794042552574
],
[
0.002552591218524636,
-0.010870624165916762,
0.031499099049545745
],
[
-0.02356416047318522,
0.0045608798978050485,
0.034124195377218655
],
[
0.02097094582471227,
0.017696131728182428,
0.009180380947687415
],
[
0.006687182212188483,
-0.013919952515201834,
0.00628840411187304
],
[
0.014244425734156112,
0.024283812248029148,
-0.02432906366366778
],
[
0.005248392883132897,
0.023003145763392643,
-0.001744236384616351
],
[
-0.014619549685387725,
0.027826535293964977,
0.01630156537350096
],
[
-0.026537384168896234,
0.001576343348184382,
0.011199468260245229
],
[
0.025933689146626304,
-0.01754777907577623,
-0.008321889602134055
],
[
0.017862224992401494,
-0.04461506760621349,
0.0014979247017651623
],
[
0.030067251699025636,
-0.037178665932826295,
-0.027906496602280974
],
[
0.007499393700838698,
-0.009320506069977497,
-0.03236890324900877
],
[
0.012738016391958708,
0.0009610783616886673,
0.0213686954837632
],
[
-0.001976921220712724,
0.019971300915604315,
0.005959045796912319
],
[
-0.005968558878609076,
-0.0047226022866499314,
-0.009240030541029249
],
[
-0.03509890058566213,
0.003680019954748501,
0.031651051246377744
],
[
0.013088457752841974,
-0.01894183120982544,
-0.007771416415302745
],
[
0.017200165928370377,
0.004440038049224612,
0.018303169184562026
],
[
-0.00011389987004496514,
0.0013601135723202381,
-0.05601199658924547
],
[
-0.006103798904892713,
-0.004559594346224406,
-0.026123179449613076
],
[
-0.02378707511726871,
0.012126093839572664,
-0.038820315301307334
],
[
0.00846124339347575,
-0.004368304271024735,
0.03980556203271209
]
] |
[
[
-0.000008247034733123046,
-0.0000010269394928605723,
0.000002993712003740865
],
[
-0.0000010269394928605723,
-0.00000868543245189444,
2.6934238931052956e-8
],
[
0.000002993712003740865,
2.6934238931052956e-8,
-0.000007726688159731639
]
] | false
| null | null | null | null | null | 0.073991
| 0.034934
| null |
CO_7196655079137163330416265
|
7196655079137163330416265304287878339270831243325955380233621904523895189875850313011286761697998035857239455200110543230510690284566734265499727389620022
|
7606988639487323648166110234165815582417647342357311165905085675166803474222833332678203418499464295735627775189253982511806741027726350601996493565464902
|
[
[
7.782640306142322,
0,
-0.0806869891511916
],
[
0,
7.579720350402969,
0
],
[
0.24251238496787686,
0,
7.779278023966831
]
] |
[
[
5.9180589384580236,
-0.009846564576436935,
1.8807527550549055
],
[
2.120216095904677,
0.01678469191805969,
5.811471515416247
],
[
2.0084487870369667,
-0.00737321844917659,
1.9229308575724855
],
[
6.005805619133615,
-0.012274773469010628,
5.781268099505785
],
[
5.9177599004378045,
3.803775609459221,
1.8834734984511807
],
[
2.1212797434345023,
3.770810632523843,
5.815101627506233
],
[
2.0076341677009912,
3.7949232010039426,
1.92348563169641
],
[
6.005603762267382,
3.792314996492208,
5.790782997557742
],
[
1.5803501464310037,
1.8839411227325331,
2.2153625038680826
],
[
5.608745837815996,
1.82246580083059,
6.01822560854197
],
[
6.381844455173001,
5.752229998430419,
5.494761023193739
],
[
2.4771498677859407,
5.695205912782572,
1.6608988607023643
],
[
1.8517568948671528,
5.702196211339366,
6.139311412892587
],
[
2.3534952131113007,
1.8771637233609408,
5.3659999903772855
],
[
6.20532520594875,
1.8950075447630028,
1.4021139299156005
],
[
7.750609946868485,
4.255618308292342,
1.6260233798071149
],
[
4.010970775700388,
4.1028659170874695,
5.52713684961596
],
[
0.2217001976032893,
3.4665195907338093,
6.081962015943068
],
[
4.055551251242232,
3.503126835529726,
2.2253271696473615
],
[
6.243122954287776,
3.5426237729120302,
3.7611897517525397
],
[
2.2204581537741794,
3.4475395616715017,
0.04575789904654251
],
[
1.8281045935790161,
4.146123691895754,
3.807021946059316
],
[
5.782655683508444,
4.215389025909502,
7.810243759435688
],
[
0.20919718877173327,
0.34534161719172113,
6.082804290391138
],
[
4.054648382487376,
0.2868012767052591,
2.2156877692113732
],
[
7.752024328322533,
7.116512421803725,
1.629592713941397
],
[
4.020988675498077,
7.242656720139491,
5.519272580519823
],
[
1.8281216074666509,
7.215346555672928,
3.8076636118945366
],
[
5.787565056442567,
7.168989357416161,
7.780458555076654
],
[
6.234197225901529,
0.2551906063034891,
3.77977072323193
],
[
2.2226997703915843,
0.34799580786682177,
0.04250832787048177
],
[
4.198778786371175,
1.8925110198509112,
3.9622299094851448
],
[
0.21572135990677593,
1.8974242400603645,
0.10202185563139621
],
[
3.7686502962133197,
5.6775163235302,
3.762703147900022
],
[
7.825549374109398,
5.686168074048641,
7.559501562443371
],
[
7.85228307803468,
5.686013728203147,
3.6835476989412244
],
[
3.9682474703440356,
5.683281906032217,
7.517518931937549
],
[
0.21190065159957758,
1.8993709244785175,
4.0588543249788325
],
[
4.053452881841975,
1.8919250240909011,
0.17450879527802557
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4847708884130946941465437
|
4847708884130946941465437850578819100762317590685833690602031409957823337175168893946523788281426305693178676939784973008062130810921967303894441542169403
| 2025-04-17T18:48:22
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.405628
|
[
[
0.0014099929736491844,
0.0022533148105509577,
-0.0013768257428685966
],
[
0.0027793625173500518,
0.004156702480850905,
0.0015678587077521387
],
[
0.006282233464285955,
-0.0026906594582856887,
-0.0006162934277602289
],
[
-0.0006893127575407483,
0.0037736081098193076,
0.0020707664860996596
],
[
0.00014526732861265307,
-0.004160559135592834,
-0.0007247939811664937
],
[
0.0002316563948318591,
0.0023687573424926948,
0.0012189600087656426
],
[
0.004382445338411808,
0.0004766825261024048,
-0.002363100915537866
],
[
-0.0015066664525135343,
0.007512506326961255,
0.0008793172811597759
],
[
0.0000971876994966068,
-0.0009546506037854527,
-0.0012953217726558337
],
[
-0.00423255002410884,
-0.008278180848392195,
-0.00034092827918650963
],
[
0.004440552269856869,
-0.001889246602912875,
-0.0018303683405194284
],
[
-0.0010297268160950007,
0.0029462271125175066,
0.00037743794407676934
],
[
0.0016799588055842036,
0.003429594506839255,
0.001970236352493381
],
[
-0.0030040769336464393,
-0.007918483516128299,
-0.0012109895889656562
],
[
0.0009448804117725662,
-0.00015837995473521113,
-0.0013886528174105117
],
[
0.0006630875052956322,
-0.002320934823692777,
-0.00003111034825155933
],
[
0.0004576563627088892,
-0.0008019270760050704,
-0.0022180906972413413
],
[
0.0004049487479025284,
0.0011369418179206225,
0.0015670873768037525
],
[
-0.006743489371420644,
0.003923760534438403,
-0.0005101068671991214
],
[
-0.00399189476821248,
-0.002437920017531285,
0.004844986797127139
],
[
-0.0002028600394254571,
0.003937901601825476,
-0.0021566413316866087
],
[
-0.002531251062285963,
-0.004030975536264025,
-0.0007710738380696398
],
[
-0.001311519722571935,
0.004663209803624228,
-0.0059112232781124005
],
[
-0.000005913537270957557,
-0.004008864049076967,
0.001395851906262112
],
[
-0.0034974716302972027,
-0.00216178353800918,
0.003238304431639584
],
[
-0.0016102819099133557,
-0.0061091982215314145,
0.0004347735445734448
],
[
0.0010898906300690907,
0.005427084552842266,
0.0000439658640579888
],
[
-0.002691687899550203,
0.008185364024269774,
-0.00042963133825087304
],
[
-0.002575216926343952,
-0.0014151351799717563,
-0.003139574070246206
],
[
0.003764866359070935,
0.0020622818456674163,
-0.0018090281842807554
],
[
0.00025479632328343215,
-0.005551268835532375,
0.00047796807768304777
],
[
0.004011435152238253,
-0.00006556313061279031,
-0.0007343070628632515
],
[
-0.006421330145311522,
-0.003653794702503385,
0.00028873488501240593
],
[
0.005671082242848298,
0.0035779471592454503,
-0.0005527871796764674
],
[
-0.004844215466178753,
-0.0014390464393717153,
0.000038823657735417005
],
[
-0.000764646080166425,
0.002818186175085469,
-0.004568336096972778
],
[
0.004433353181005268,
0.00282538526393707,
0.00734769861432283
],
[
-0.0005106210878313786,
-0.0009464230736693378,
0.0021206458874286054
],
[
0.0050198218120945815,
-0.004481432810121314,
0.004096024446244559
]
] |
[
[
-0.000029448292254255715,
-7.535856211560562e-7,
-0.000003045861274862691
],
[
-7.535856211560562e-7,
-0.00000955649720030296,
-9.879708067475596e-7
],
[
-0.000003045861274862691,
-9.879708067475596e-7,
-0.00003141735704078971
]
] | false
| null | null | null | null | null | 0.009304
| 0.005221
| null |
CO_9097234834006082750502538
|
9097234834006082750502538184464663064290808567046454816174627149811998838863132921893865095233232705652833363218471666988838430496916587168109916506721635
|
5436800366518660875340355419435792682667893285543041565822857039428703210825016712392911905418101332887020803078093397738212332663488708654992263871120010
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.78516647180347,
0.043366940975676276,
1.9064448508462293
],
[
1.9021381643181174,
0.0173842371433782,
5.752765347271898
],
[
1.9251309368229124,
-0.01571196239909239,
1.9176599718033318
],
[
5.736809870439616,
0.0007400763344405082,
5.771773922933846
],
[
5.7856205135897225,
3.968670802984191,
1.9068778644734932
],
[
1.908054272846491,
3.994156779221849,
5.756771188345017
],
[
1.9252787517088477,
4.028169951314988,
1.921715443616228
],
[
5.734486376672826,
4.020957375092929,
5.763040416084699
],
[
1.482553203816447,
1.9897510372325917,
2.2159862096738987
],
[
5.2933641025156195,
2.073784312717463,
6.016028537813891
],
[
6.129083974896064,
5.96322053956199,
5.420767085503213
],
[
2.4533023041557898,
6.0359698232013415,
1.6669977677521317
],
[
1.5953921370819144,
6.083410524711281,
6.062462488600663
],
[
2.1596623015807954,
1.9506065739252043,
5.3254214459621485
],
[
6.082935980149855,
2.005013202375143,
1.4059238229904591
],
[
7.5997080829454795,
4.5647848802163695,
1.6938170140700755
],
[
3.8603348137224702,
4.420915608357945,
5.466269061960121
],
[
-0.05989175136730993,
3.6291610937344907,
6.046102453800934
],
[
3.916317735254048,
3.6184076058357744,
2.227956277175183
],
[
6.080726057176959,
3.648839183655949,
3.758023936012862
],
[
2.1818446595267225,
3.6283231173740824,
0.035611416041872866
],
[
1.7065406529542049,
4.442186776070518,
3.8104416858923678
],
[
5.4350936321987495,
4.5451078101705,
7.784457290499898
],
[
0.03332771063983507,
0.39339799998524805,
6.033901102087014
],
[
3.9219614122662656,
0.3812287561290143,
2.244242903251586
],
[
7.5938980822453575,
7.478915575568949,
1.6812565842422642
],
[
3.7691801493293275,
7.6431056677629385,
5.469672297667182
],
[
1.685631067315528,
7.585583528183926,
3.774728910479405
],
[
5.441357985623544,
7.5319815896037365,
7.760664911095315
],
[
6.075979312477434,
0.32675920858273766,
3.7769728537147333
],
[
2.204241853980749,
0.4032521021643093,
0.06300637512433226
],
[
3.993283729655625,
2.006803935267493,
3.947812665470462
],
[
0.22413226923049567,
2.0049351698468567,
0.06308824344606964
],
[
3.6059483205333627,
6.035541089989432,
3.792021242872276
],
[
7.459172554433743,
6.020018214130529,
7.5312522521975875
],
[
7.6570471813228576,
6.012032708731259,
3.7182410427537533
],
[
3.6798866111863493,
6.035160628211868,
7.433280867798524
],
[
0.0717391992443593,
1.9934576827076205,
4.001894730051315
],
[
3.938863612910375,
2.0168148413106386,
0.19901355717476177
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4848748813299830096158548
|
4848748813299830096158548754405350425023524461515779161652811913264801188145824027135671369723202627472107506777915615940142724009637447469242192420434304
| 2025-04-16T15:23:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,123.932368
|
[
[
0.0197553282500563,
0.011824760549069958,
0.01796764022201422
],
[
-0.002142500264299536,
-0.006340083285414887,
-0.032621899800079304
],
[
0.006282490574602084,
-0.009344674439693584,
-0.01567010243708914
],
[
0.00981570053884116,
0.002614040584079369,
0.011129020033625994
],
[
0.005024964018417153,
-0.022773032030457555,
0.0002977337460769066
],
[
0.007512506326961255,
-0.017229733614725164,
0.006659414298046595
],
[
0.0018000293232162548,
0.0183281088852265,
0.005167917354184648
],
[
-0.007874003431438053,
0.0038941928480836154,
0.032269658666983135
],
[
0.035520561504113014,
-0.02362355295621093,
-0.011804705944411926
],
[
-0.008717839488972083,
0.003763580807490292,
-0.004252090408134612
],
[
-0.022217416637303672,
0.014705938751606931,
-0.044738223447639086
],
[
0.034472836965889014,
0.03051668053161841,
0.024928902031195778
],
[
-0.012966587462997024,
0.003904220150412631,
-0.03420415668553464
],
[
-0.03454765606788244,
0.015237642885360853,
0.012348751373340024
],
[
0.009888205647989421,
-0.026501388724638232,
-0.003017446670085126
],
[
-0.003924531865386789,
-0.04476496292051646,
-0.0031830257136719374
],
[
-0.013250437252002985,
0.01773418405496946,
0.0025356219376601492
],
[
0.006471723767272725,
0.005903252858312414,
0.005893996886931784
],
[
-0.008271238869856723,
-0.010646166859936503,
-0.000671315035411747
],
[
-0.007638747492180393,
-0.005619917289938709,
0.020707664860996594
],
[
-0.00035764044973486794,
0.010794776622658828,
-0.04412167290956272
],
[
-0.0074484858582452365,
-0.014738077541123006,
0.007824638250741362
],
[
-0.002701972312195347,
0.002177210156976895,
-0.023259741858888974
],
[
0.0014403319909523584,
-0.021108242733524938,
-0.021018254122879932
],
[
-0.02216419480186505,
0.010190310269440514,
0.021337585135511636
],
[
0.03308521258974302,
-0.019334181552237668,
-0.004500716083830959
],
[
-0.015813312883172767,
0.006865359661265595,
-0.017780721022188733
],
[
0.014510277801033073,
-0.023906374303952375,
-0.0055942062583258486
],
[
-0.025158501543498604,
-0.015117572367728803,
0.004612044850714638
],
[
0.023253571211301886,
-0.017581717637505205,
0.02645870841216088
],
[
0.010689104282729978,
0.015771403901643808,
0.04093401921020047
],
[
-0.017417424145499037,
0.01469154057390373,
0.010296496830001622
],
[
0.02769026682641683,
0.011445265722464161,
0.00045868480397340353
],
[
-0.002107790371622176,
-0.006868444985059139,
0.024163741730397092
],
[
0.009161354784293899,
0.018006720990065762,
-0.013814280175272982
],
[
0.03255479400756974,
0.006823450679736635,
0.02223618569038106
],
[
-0.02172890703665935,
0.04335676971908017,
-0.019488704852230955
],
[
-0.026419370533793205,
0.0057037352529966286,
0.013221640896596585
],
[
-0.02606095875310996,
0.011243948344935474,
-0.011708803796495965
]
] |
[
[
0.000040520556730572184,
0.0000015014405531778458,
-0.000013716404442867074
],
[
0.0000015014405531778458,
0.00001601097237222742,
-4.2521713376258077e-7
],
[
-0.000013716404442867074,
-4.2521713376258077e-7,
0.000044828888821713805
]
] | false
| null | null | null | null | null | 0.052355
| 0.030364
| null |
CO_3808813476309403254687519
|
3808813476309403254687519388659978821880694624769982217716957042439838649004609264583812053214649421514255848577998353883861640229230206599197067835374256
|
53964250367093740119235073675357557640337255754736389765168465482688979043335943367081351238842762056223030512046644920763177959160944050023861199516721
|
[
[
8.231153563663412,
0,
0
],
[
0,
7.461886413910556,
0
],
[
0,
0,
8.231153563663412
]
] |
[
[
6.173971446594444,
-0.03575555391894722,
1.9910518522835363
],
[
2.0283032547204654,
-0.0008365446239770986,
6.186736179611363
],
[
2.0578077588201884,
-0.005790095534192379,
2.0470278450178436
],
[
6.1133248339312,
-0.013539592898040704,
6.235155281957328
],
[
6.194014445451575,
3.7153103385234294,
2.0865410861425318
],
[
2.0381422735901014,
3.7729897131482923,
6.225402344491661
],
[
2.097268172401305,
3.722045840142491,
2.0286532762946066
],
[
6.180281671157495,
3.7206423712363312,
6.1030263767631014
],
[
1.5749871895042749,
1.864286961852453,
2.332314301978062
],
[
5.554353302938762,
1.9062490890338986,
6.348287664233893
],
[
6.718305566591542,
5.573898015999347,
5.74967244479509
],
[
2.6018963846622487,
5.599506180431563,
1.8049963140446694
],
[
5.982952242897467,
5.629006263346342,
2.735176424913507
],
[
1.7310286987755208,
5.615705062795453,
6.7269885446366215
],
[
2.28162652908688,
1.8955719802306439,
5.696987711737828
],
[
6.465903769866578,
1.8425084912319942,
1.483491085786698
],
[
8.093305480118927,
4.066420404694975,
1.688581973294586
],
[
3.911449540164977,
4.134572171269327,
5.801358491990473
],
[
0.15447307942199717,
3.398605985942327,
6.5638327505664575
],
[
4.288664656193696,
3.4075830233163553,
2.394717887294084
],
[
6.573650376667982,
3.2134652120983116,
4.240079745490345
],
[
2.43953446065984,
3.3774306446769318,
0.14818843728422243
],
[
1.6953915901754977,
3.988197710583975,
3.957052279238752
],
[
5.83690437471555,
4.101464781143586,
8.022018504630857
],
[
0.07135614187146572,
0.3807675874277716,
6.42564399603828
],
[
4.373956206897673,
0.3589639030931201,
2.626958074239063
],
[
8.073464243297948,
7.08978518821597,
1.7245420476669866
],
[
3.961209431577234,
7.139182339020236,
5.808512105241117
],
[
1.693668990820001,
7.1305776647020345,
3.95756060235823
],
[
5.698517570401478,
7.054307522408963,
8.216326218799589
],
[
2.427788892614867,
0.3698780536420856,
0.16351010407531105
],
[
4.186257829181341,
1.9718751264473244,
4.340308140094001
],
[
0.2810461288149756,
1.8673020788338355,
0.18077730278501428
],
[
3.8917590404592097,
5.646933758854991,
3.9202663156112343
],
[
7.904722829575252,
5.556368179341468,
8.01353680298387
],
[
8.14950624919475,
5.5202401728240575,
3.8148120768461573
],
[
3.906463189647645,
5.575793133677548,
7.967627222967548
],
[
0.3267698905395975,
1.9244439812421907,
4.360054825653994
],
[
4.348654365184484,
1.8709207057264885,
0.22441890367301837
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__epitaxial__AFM__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4851218160388823835552667
|
4851218160388823835552667797316785848381545844826747598913670568935535257449955587839251625395526066793655909262768655006873790436025559899063253218970837
| 2025-04-16T17:17:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.667164
|
[
[
0.0015300634912812359,
0.001579428671977925,
0.00025736742644471807
],
[
0.0007443343651922664,
0.0005882684033022127,
-0.0015712011418618102
],
[
0.0009921887099402268,
-0.00150923755567482,
-0.000046279856903146105
],
[
0.0015033240184038625,
-0.0012642114244042744,
-0.003400541041116724
],
[
0.0015254355055909212,
-0.0015866277608295256,
0.00025325366138666066
],
[
0.0007404777104503377,
-0.0005702706811732115,
-0.0015817426648230824
],
[
0.001000159129740213,
0.001508723335042563,
-0.0000485938497483034
],
[
0.0015164366445264206,
0.0012618974315591169,
-0.0034175103219812107
],
[
0.00011467120099335088,
0.00004370875374186021,
0.0012197313397140283
],
[
-0.0022533148105509577,
0.00034967002993488167,
0.0009857609520370122
],
[
-0.0025237948631182338,
-0.0003337291903349091,
-0.0006687439322504611
],
[
0.0013963661268943692,
-0.00004705118785153187,
-0.00230576531504119
],
[
-0.002654921124343815,
-0.00006504890998053314,
-0.00043065977951538736
],
[
0.0007613036460567534,
0.00006247780681924724,
0.00012367006205785152
],
[
0.005192085723900735,
0.00001902616339351562,
-0.0009567074863144814
],
[
-0.0006067803460634711,
-0.001464243250352317,
0.00041600449149605776
],
[
-0.0009518223903080382,
-0.0004892809315927057,
-0.00006813423377407621
],
[
-0.0012374719515269013,
0.003948443124786749,
-0.0008194105775018145
],
[
0.001422077158507228,
-0.00034529915456069565,
-0.000695740515443963
],
[
-0.0002434834693737742,
-0.0010312694779917723,
0.0017210964561647781
],
[
-0.00010078724392240706,
0.0011410555829786798,
-0.0008723753026243041
],
[
-0.0005157632941539505,
-0.0017825458217195108,
0.0009140271738371354
],
[
-0.0005036791092959068,
-0.0006756859107859331,
0.0021144752398415197
],
[
-0.0011235720814819358,
-0.00399009499599958,
-0.000787271787985741
],
[
0.0013930236927846976,
0.000336300293496195,
-0.0006605164021343462
],
[
-0.0005846688588764124,
0.001437246667158815,
0.0004072627407476857
],
[
-0.001075235342049761,
0.0005489305249345384,
-0.00007276221946439081
],
[
-0.0005389032226055234,
0.0018005435438485122,
0.0008857450390629905
],
[
-0.0004923662553862489,
0.0006705437044633614,
0.002135044065131807
],
[
-0.0002576245367608467,
0.0009754765393918684,
0.001721610676797035
],
[
-0.00008433218369017733,
-0.0011495402234109233,
-0.0008489782638566024
],
[
-0.0033041246725685034,
0.000002313992845157305,
0.003527296426968119
],
[
0.003035444392214127,
-0.000026739472877373302,
-0.0037196149434323036
],
[
-0.0008836881565339619,
0.000050907842593460714,
0.0024749439030538026
],
[
0.0009785618631854114,
0.000006170647587086146,
-0.0014087074220685417
],
[
0.0002535107717027892,
-0.0000066848682193433255,
0.004896408860352858
],
[
-0.002587044000885867,
0.000018254832445129852,
0.0002537678820189178
],
[
0.0011659952836431532,
-0.0000293105760386592,
-0.0002565960954963323
],
[
-0.0027415673008791496,
0.000017483501496744084,
0.0003303867562252375
]
] |
[
[
0.000048686215677988647,
1.7192067402799759e-9,
0.000006590865573320002
],
[
1.7192067402799759e-9,
0.000046438639399529286,
-5.730689134266587e-10
],
[
0.000006590865573320002,
-5.730689134266587e-10,
0.00005512636412707743
]
] | false
| null | null | null | null | null | 0.00528
| 0.002451
| null |
CO_3157175035317333059671128
|
3157175035317333059671128412087937497113084509763223793980195928324251585064801775309119960700099640621998573080541140618838044600042956784848330999227851
|
6735735628708150416921372065163119013633056526082828844036076737291145561519070871476899694029845629685704409496071567082530159814925807121201760384039496
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.106801726017853,
0.021606459581261218,
2.022392366353012
],
[
2.280759967772354,
0.02018216528498609,
6.014022980741332
],
[
2.101241907352807,
-0.003152728158033657,
2.0072123845396437
],
[
6.272183936459697,
-0.02076985589506166,
6.021618908238165
],
[
6.1068022665095665,
3.8024117452214954,
2.022393646519307
],
[
2.280760136023825,
3.803841591994059,
6.014019478521201
],
[
2.1012427864081826,
3.8271738621597136,
2.0072123899890113
],
[
6.272188473776566,
3.844788917278183,
6.0216118739785545
],
[
1.6470270837800114,
1.9120232856896373,
2.28431716999657
],
[
5.868934192582589,
1.912108874893684,
6.2090877410403476
],
[
6.692840826105632,
5.735935029790015,
5.772449593560051
],
[
2.5593370993607243,
5.736014592339358,
1.7729297509170525
],
[
2.0599555861495404,
5.736014011088396,
6.375138988308859
],
[
2.4929448215175976,
1.9120258171905344,
5.526451232936207
],
[
6.343707781743476,
1.9120099857498787,
1.4718295450760415
],
[
7.967764618799451,
4.277068064003376,
1.7464015880942243
],
[
4.18544610611674,
4.145783578547406,
5.691897524190804
],
[
0.36930985064352745,
3.482247717875139,
6.301647676154382
],
[
4.208092763990243,
3.545735565387243,
2.3830102036162235
],
[
6.505861358164642,
3.5792747783376573,
3.99723333029695
],
[
2.3360228572832926,
3.4833489054693,
0.10497996037687618
],
[
1.8754484500950235,
4.1902337209731435,
3.927489492180032
],
[
6.040684752139324,
4.222707607984099,
8.038902446922446
],
[
0.3693435723968203,
0.3417569804908074,
6.301654867785493
],
[
4.2080891689257065,
0.2782783029774218,
2.38302157691033
],
[
7.9677670844937545,
7.194984852540245,
1.7463991854095768
],
[
4.185411725090651,
7.326295478993393,
5.6918966008300265
],
[
1.8754411700035052,
7.281829138021131,
3.9274822569813423
],
[
6.040688459067332,
7.24935366021807,
8.038911144268953
],
[
6.505857519935871,
0.24472806155482107,
3.997232588294473
],
[
2.336028407971332,
0.3406679991668331,
0.10498895643660676
],
[
4.42680563659634,
1.912013396775257,
4.17396112362032
],
[
0.2767770422764647,
1.9120041273520323,
0.16154217124743442
],
[
3.8060487324567425,
5.736041544028667,
3.9253687908618713
],
[
8.131219944906904,
5.736027555765402,
7.842545634867791
],
[
8.08722059156716,
5.736025169577245,
3.804914550056865
],
[
4.168850060274166,
5.736032282253482,
7.743647295143956
],
[
0.35055089196269495,
1.9120051980774875,
4.255868315047884
],
[
4.21008272677933,
1.9120159435722317,
0.28175644899337626
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4871635943662371471748719
|
4871635943662371471748719439027629846679187354291719090427186213269582720596983760484061483639720429743480146469962560556544533928574459681734304576258775
| 2025-04-16T15:45:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,111.364072
|
[
[
0.150913728265153,
0.239304141185104,
-0.2516454363592763
],
[
-0.07483581416396788,
0.04523136103397372,
0.10469429228629712
],
[
-0.014725479135632704,
0.09585355406621557,
-0.14704344667646935
],
[
-0.00899706129228773,
0.07398889278264031,
0.23633503125445107
],
[
0.15088981700575305,
-0.23923343584816864,
-0.2515960711785796
],
[
-0.07483581416396788,
-0.045212591980896326,
0.10470457669894226
],
[
-0.014688455250110187,
-0.09583581345440269,
-0.14708766965084347
],
[
-0.009013002131887703,
-0.07392641497582107,
0.2362185602812448
],
[
-0.04175831488370873,
-0.00006016381397408994,
0.08740079531317206
],
[
-0.06636891434353731,
0.00017277813243841213,
-0.06519186331630063
],
[
0.037296679567929314,
-0.0002092877973286718,
-0.349066849133244
],
[
0.2913718084146208,
0.00002956768635478779,
0.1844905357793339
],
[
0.025944487779903706,
-0.00010284412645143578,
-0.06233665325569264
],
[
-0.0029752805782400373,
0.00009487370665144951,
-0.04688920835237086
],
[
0.1695861078636757,
-0.00010798633277400756,
-0.4908403056600257
],
[
0.2007640761283768,
0.6952702606757639,
0.15255486341300178
],
[
0.0005831261969796409,
0.16819488394310386,
-0.2272700928387054
],
[
0.03096302404041764,
0.024448877070983702,
-0.09490841654412688
],
[
-0.3674546076118123,
0.5944048552172537,
0.41483798199178235
],
[
-0.05446419248615136,
0.4795793880342256,
-0.3869579677520626
],
[
0.006577396107201575,
0.046705117366022786,
-0.00802209897352812
],
[
-0.04649017314173928,
0.31632153638142296,
0.13895886989612197
],
[
-0.07253596238619765,
0.1981757465759103,
0.1599365005890536
],
[
0.03096790913642409,
-0.02441725250209988,
-0.09486573623164953
],
[
-0.3672823437000062,
-0.5944585912733247,
0.414779360839705
],
[
0.20058152780392552,
-0.695196470015035,
0.15262479741898877
],
[
0.0006170647587086147,
-0.1682365358143167,
-0.22731354448213106
],
[
-0.04648528804573284,
-0.3163300210218552,
0.1388202874357287
],
[
-0.07253441972430089,
-0.19817548946559418,
0.16024040498271758
],
[
-0.05445673628698363,
-0.4796251536704966,
-0.3871860246024687
],
[
0.006571739680246746,
-0.04667400701777123,
-0.00789277248451544
],
[
0.005215739872984566,
0.000013112626122558063,
-0.12324711558781999
],
[
-0.29797234445027393,
0.00003676677520638829,
0.2534552358745054
],
[
-0.930459608361546,
-0.00002416836971608741,
0.3607301444037852
],
[
0.048814964620174,
-0.000019283273709644208,
0.11440046383046748
],
[
0.9897973268899147,
-0.00000951308169675781,
0.04207995988918559
],
[
-0.0937593905413482,
-0.000010541522961272166,
-0.14382236863601036
],
[
0.04183056288254086,
0.000001028441264514358,
-0.09246561143058914
],
[
0.32280688699545057,
0.00003959498868380278,
0.14838710518855733
]
] |
[
[
0.000021308421407943453,
0,
-0.000015777733324462767
],
[
0,
-0.000001292843468690542,
0
],
[
-0.000015777733324462767,
0,
0.00002753424208341067
]
] | false
| null | null | null | null | null | 0.997939
| 0.335611
| null |
CO_4388562770323795893165299
|
4388562770323795893165299092282659054236563487598021552122005007213257544506253871798733815976895331527031480734176740496259131080414946784960285242213329
|
4689979175841989253616902567409202264938277165665124017252824277845379698683524823721525703502245301722029919501186687642579060515541034301368022255098984
|
[
[
8.231153563663412,
0,
0
],
[
0,
7.461886413910556,
0
],
[
0,
0,
8.231153563663412
]
] |
[
[
6.173365172747559,
0,
2.0577875678004967
],
[
2.057788390915853,
0,
6.173365995862915
],
[
2.057788390915853,
0,
2.057788390915853
],
[
6.173365172747559,
0,
6.173365172747559
],
[
6.173365172747559,
3.730944853185991,
2.057788390915853
],
[
2.057788390915853,
3.730944853185991,
6.173365995862915
],
[
2.057788390915853,
3.730944853185991,
2.057788390915853
],
[
6.173365172747559,
3.730944853185991,
6.173365172747559
],
[
1.5085251598433063,
1.8654724265929954,
2.343119682969532
],
[
5.624103587905726,
1.865471603477639,
6.458698111031951
],
[
6.722629226935462,
5.596418102894343,
5.888034703809236
],
[
2.6070507988730434,
5.596418102894343,
1.7724562757468172
],
[
1.7724562757468172,
5.59641645666363,
6.722628403820106
],
[
2.3431213292002453,
1.865473249708352,
5.624101118559656
],
[
6.4586972879165945,
1.865473249708352,
1.5085251598433063
],
[
8.06585389156721,
4.09802466997255,
1.6907645459735268
],
[
3.9502771097355045,
4.09802466997255,
5.8063413278052325
],
[
0.1652996720962014,
3.363865036399432,
6.540389017689885
],
[
4.280876453927908,
3.363865036399432,
2.424812235858179
],
[
6.540389017689885,
3.363865036399432,
4.28087810015862
],
[
2.4248114127428226,
3.363865036399432,
0.16530049521155774
],
[
1.6907645459735268,
4.09802466997255,
3.950275463504792
],
[
5.80634215092059,
4.09802466997255,
8.065853068451855
],
[
0.165298848980845,
0.367079816786559,
6.540389017689885
],
[
4.280875630812551,
0.367079816786559,
2.424812235858179
],
[
8.06585389156721,
7.09481071270078,
1.6907645459735268
],
[
3.950277932850861,
7.09481071270078,
5.8063413278052325
],
[
1.6907645459735268,
7.09481071270078,
3.950276286620148
],
[
5.80634215092059,
7.09481071270078,
8.065853068451855
],
[
6.540389017689885,
0.367079816786559,
4.28087810015862
],
[
2.424812235858179,
0.367079816786559,
0.16530049521155774
],
[
4.384951159586868,
1.8654724265929954,
4.313720402877637
],
[
0.26937355463980517,
1.8654724265929954,
0.19814279793057477
],
[
3.8462024040765446,
5.596418102894343,
3.917433983901131
],
[
7.961780009023607,
5.596417279778987,
8.033010765732836
],
[
8.03300994261748,
5.596417279778987,
3.846203227191901
],
[
3.917433983901131,
5.596417279778987,
7.96177918590825
],
[
0.1981436210459311,
1.8654724265929954,
4.384951159586868
],
[
4.313719579762281,
1.8654724265929954,
0.26937437775516154
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__3",
"paper_LMO_VO__V_OOP__epitaxial__AFM__V_OOP__3",
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4872687030758316315319535
|
4872687030758316315319535901937493677909742771080219907247702782898478766413989542004663288729819459141916307930849392227092479378717474536657821080766413
| 2025-04-16T21:14:40
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,139.787746
|
[
[
-0.0005689851295925685,
-0.044154840140343314,
-0.15013314134538658
],
[
-0.021149637494421638,
-0.010866510400858705,
0.08048041404425495
],
[
0.016312621117094486,
-0.041071316119013136,
-0.06335558143851024
],
[
-0.060428894710018506,
-0.015878876013785556,
0.04794644597229162
],
[
0.041046890638980926,
0.03261341515964706,
-0.09867276868256555
],
[
-0.04772173155599523,
-0.031132202628430253,
-0.021970847844136356
],
[
0.02500166425066017,
0.025716945150129903,
-0.0244236802600031
],
[
-0.03980376226049919,
0.0026623773235115436,
0.08202179038944585
],
[
-0.048812136406696585,
-0.19592166043441098,
-0.033271360458620114
],
[
-0.10632668568339751,
-0.010859054201690975,
0.09143896993828768
],
[
-0.021950793239478326,
0.002285453600067032,
0.05810641722442896
],
[
0.025442865553136827,
0.1674029841694278,
-0.010826401191542646
],
[
0.12232794620766031,
0.028076703631558095,
0.08036008641630676
],
[
-0.008844337764507349,
-0.1340354644525756,
0.0321848122626607
],
[
-0.0035913168956841373,
0.09244298572276982,
0.06682399960308491
],
[
0.01308202999493876,
-0.024761008994763807,
-0.06505996572412667
],
[
0.0330319907543044,
0.0379080878996831,
-0.040716246772439554
],
[
-0.0635926371499808,
0.0498968848304431,
0.0801471990745523
],
[
-0.0219685338512912,
0.04358662634169913,
0.04406048065432412
],
[
0.06294703314618191,
-0.005793209643009377,
-0.13088612019031653
],
[
-0.073778319433731,
0.08596971929360032,
-0.004585819598469521
],
[
0.018182584446297716,
-0.04907773136325742,
-0.09310967277249126
],
[
0.05110016110992489,
0.033384488997716705,
0.05527511842322093
],
[
0.047237592830725095,
-0.02645176643362541,
0.03552776059296462
],
[
0.07022325509262099,
0.05558853589858168,
0.04868306702800003
],
[
0.0351444091116169,
-0.05688899987756009,
-0.06832989472465006
],
[
0.00656916857708546,
-0.022327974073238964,
0.009879206786924923
],
[
-0.15472795980492063,
-0.0004347735445734448,
-0.06858494815824963
],
[
0.08270159006528983,
0.08096146744573153,
-0.007726422109980241
],
[
0.08245296438959349,
0.11320670063268247,
0.1164437195127414
],
[
-0.011785679781018412,
-0.07786765901175623,
0.004050773030605927
],
[
-0.10304415827738382,
0.058506737986641175,
0.023669575702797947
],
[
0.04528355442814782,
0.04748004785883436,
-0.10240086826643009
],
[
0.024587202421060883,
-0.04855091232550993,
0.0828093192877477
],
[
0.000852320697966274,
-0.03678631559041407,
0.01996975825370754
],
[
0.14525318754526598,
0.010024474115537573,
0.07646563645790702
],
[
-0.03771191272847699,
-0.1093194497631343,
0.010303953029169352
],
[
-0.06519777685357159,
-0.008233957874018077,
-0.13656363019106804
],
[
-0.05777603046820372,
-0.017300696061976657,
-0.02603061973580678
]
] |
[
[
-5.787996025609252e-7,
0.0000012349635084344496,
0.000004132973003633062
],
[
0.0000012349635084344496,
-6.613215260943642e-7,
-3.0429959302955573e-7
],
[
0.000004132973003633062,
-3.0429959302955573e-7,
0.000010750772815884118
]
] | false
| null | null | null | null | null | 0.204634
| 0.106673
| null |
CO_3792102364391698111195774
|
3792102364391698111195774019333014428879591776620890705953851538734605168586608842362765493423207843668531556968867912600324030677494509115077183749241378
|
5952683852783532339277495894628721526358740184761377149692382064234218184757112492501889740846370487064365191022696664201756089835807168944514017192780589
|
[
[
7.692103412665439,
0,
-0.14312095971184532
],
[
0,
7.5207398553563145,
0
],
[
0.1763719830884295,
0,
7.691411003571526
]
] |
[
[
5.813297102946936,
-0.009389741479030479,
1.847079015121505
],
[
2.0561681124792304,
0.0020606451166683536,
5.719125770218917
],
[
1.980819604572566,
0.002183722024401259,
1.8964162667625302
],
[
5.891259493119417,
-0.0024271758942589986,
5.630279976811468
],
[
5.812000833935242,
3.7691615597579706,
1.8323505228355834
],
[
2.0510723672925675,
3.7710492128164868,
5.7614837435382
],
[
1.9688246974176422,
3.7570668939410834,
1.8618740636019175
],
[
5.905111336190361,
3.7676285396665947,
5.6294062477698175
],
[
1.6401816980577182,
1.9304514456214212,
2.162649634099915
],
[
5.534465082877106,
1.8556803853527863,
5.822447167561496
],
[
6.253352203582653,
5.673597164302126,
5.279044463714075
],
[
2.3101326355506537,
5.59262629188485,
1.6162767832596105
],
[
5.595943027608899,
5.697626048471827,
2.3250375089584177
],
[
1.797128485260689,
5.6284637454066,
6.090955655577328
],
[
2.2618250288224275,
1.9136640336740278,
5.377868318550446
],
[
6.114071638560523,
1.8285197898999164,
1.546366745649657
],
[
7.742081961337195,
4.063807082732099,
1.5385387454154058
],
[
3.930790676843807,
4.070310920789393,
5.471392667426805
],
[
0.17141644838910816,
3.4557280704312245,
5.996166354842031
],
[
3.883648080935197,
3.467139108516,
2.0599342246887056
],
[
6.093649274641932,
3.4001530067353194,
3.76475514178381
],
[
2.1529281080958045,
3.4126374649781708,
-0.022372731737604984
],
[
1.7757859838555006,
3.9890317055587876,
3.7967974357662917
],
[
5.727814915334336,
4.061478533820304,
7.542446777556045
],
[
0.058511561806970355,
0.34313525252786303,
5.868992758479371
],
[
3.985175202722897,
0.34376136916230116,
2.2076770740979916
],
[
7.668220681420888,
7.197970751315277,
1.639941358548443
],
[
4.039116761946729,
7.240653507045974,
5.368539913107427
],
[
1.7834553763424528,
7.215633509695175,
3.804828493858112
],
[
5.665549753112466,
7.120816812310131,
7.581086798590133
],
[
2.1386088378486803,
0.32871181969772373,
-0.032660075343624154
],
[
3.9703587401680305,
1.956996536203789,
3.8740813750852863
],
[
0.14010773941321214,
1.8757735385036018,
0.09724702773975112
],
[
3.7681170802052533,
5.635571280772823,
3.6799197205117857
],
[
7.697183130347783,
5.654967787790838,
7.461300587829135
],
[
7.743987827796673,
5.582056162764781,
3.5479529867701216
],
[
3.92640146113439,
5.632676134361805,
7.462493724085854
],
[
0.23389750300631826,
1.929668589247658,
3.9892445909522367
],
[
3.978685308114887,
1.8675116899014192,
0.06966327748664956
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4861042607921961860777424
|
486104260792196186077742452313806054217400230761630418121618236464728221255830273892200031183376005459328752562952856389208857064682673441175000769764689
| 2025-04-16T15:43:52
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.709187
|
[
[
0.0008042410688502278,
-0.0013801681769782682,
-0.0013392876367138225
],
[
-0.0015987119456875693,
0.0007980704212631417,
0.002234545757473571
],
[
0.0008507780360695026,
-0.00013755401912879535,
0.0014490737417007303
],
[
0.00042397491129604403,
0.0011860498883011833,
0.0015979406147391836
],
[
-0.00004807962911604624,
0.0007834151332438121,
-0.0018653353435129165
],
[
-0.0014927824954425906,
0.001169851938385082,
-0.002638208953795456
],
[
-0.0005203912798442651,
-0.0007119384653600642,
-0.0008088690545405425
],
[
-0.0025235377528021056,
0.00024528324158667433,
-0.0011860498883011833
],
[
-0.00045817058334114637,
-0.0014801840899522894,
-0.0024543750777635148
],
[
0.00022420019566413,
-0.0016115674614939988,
-0.00014809554209006752
],
[
-0.00035455512594132486,
0.003619856140774411,
-0.0009507939490435238
],
[
-0.0007016540527149207,
0.00037538106154774063,
0.0020918495320222034
],
[
0.0011801363510302255,
0.0016190236606617278,
0.001641392258164915
],
[
0.00029361998101884917,
-0.0005206483901603937,
-0.0021946936584736395
],
[
-0.0005499589661990529,
-0.0010212421756627572,
-0.00036715353143162576
],
[
0.00039492144557351337,
-0.002482400102221531,
0.0017087551609906053
],
[
0.003093808433975317,
-0.0020154877681320127,
0.00003188167919994509
],
[
0.00016737881579971176,
-0.00043605909615408776,
-0.0004705118785153187
],
[
0.00019386117836095644,
0.0020918495320222034,
-0.0002997906286059353
],
[
-0.0016969280864486905,
0.00041060517485735736,
-0.00038386570197998407
],
[
0.0015004958049264479,
-0.0011922205358882692,
0.0019802636548223963
],
[
0.0020512261020738864,
-0.0014413604322168726,
0.0004936518069668918
],
[
-0.00046665522377338986,
-0.0011019748149271344,
0.002498340941821504
],
[
-0.0003237018880058941,
0.0007438201445600093,
0.0032989824662459314
],
[
0.00021520133459962938,
0.001014557307443414,
-0.001282466256849404
],
[
0.0012986642067655055,
0.00012495561363849448,
0.0009608212513725389
],
[
-0.0016020543797972409,
-0.0002733082660446906,
-0.0008363798583663016
],
[
0.00006941978535471916,
0.0008173536949727859,
-0.00022291464408348707
],
[
-0.002054568536183558,
-0.0011749941447076538,
0.0014285049164104431
],
[
0.0012331010761527151,
0.0012526414601784878,
0.00138711015551374
],
[
-0.0009435948601919232,
-0.00008767461779984901,
-0.004636470330746854
],
[
-0.0006854561027988195,
-0.00012804093743203754,
-0.0012238451047720859
],
[
0.0013097199503590347,
0.0016197949916101136,
0.002112932577944748
],
[
-0.0012809235949526327,
-0.00015040953493522484,
-0.0023412465386669352
],
[
-0.0013760544119202109,
0.00019951760531578542,
-0.00002365414908383023
],
[
0.00012444139300623732,
-0.001950181747835351,
-0.0006610306227666035
],
[
0.00001902616339351562,
0.0010505527517014166,
-0.000021340156238672925
],
[
0.0015691442593327813,
-0.0014783843177393894,
-0.002001089590428812
],
[
0.0016611897525068166,
0.0016537335533390871,
0.003441164471065041
]
] |
[
[
0.00003544717764000598,
0.0000015759395119233115,
0.000005947882252455289
],
[
0.0000015759395119233115,
0.000032613351863111145,
-4.951315412006331e-7
],
[
0.000005947882252455289,
-4.951315412006331e-7,
0.00003915092202748247
]
] | false
| null | null | null | null | null | 0.004732
| 0.002351
| null |
CO_5926486630941839252416340
|
592648663094183925241634091786063116282924078460122523191953327163541244820232413362010040711638034964598585424070424729142522607535943215025165291861908
|
3820705273808746741656843527451150411777464526854039359020756933637793445162721520559165948386961340720976840144985794826112011917030639422574370456539378
|
[
[
7.882507386918462,
0,
-0.01712084028606747
],
[
0,
7.621792933667226,
0
],
[
0.3101615209835096,
0,
7.8764220790451445
]
] |
[
[
5.9866733826275125,
-0.018185643670487604,
1.9338991333219506
],
[
2.180676281675715,
0.0007399617669650826,
5.893895947274908
],
[
2.0597371618099234,
-0.00709427340114225,
1.9637857752273031
],
[
6.106301340115047,
-0.0031863896192277216,
5.903166486478294
],
[
6.0018619387845265,
3.8134000809982576,
1.964590243678393
],
[
2.1817439681587807,
3.836575133246154,
5.932346364349216
],
[
2.065289323697883,
3.8040576911751933,
1.9362205408358213
],
[
6.129407255008607,
3.8086465364249733,
5.858241683154648
],
[
1.6953516728723514,
1.9345980777415415,
2.2167112414449686
],
[
5.669760418792149,
1.8727018021989472,
6.037044072594167
],
[
6.549418601478087,
5.756765682452634,
5.541854150117777
],
[
2.4560544787356893,
5.679948527755516,
1.7346402860816728
],
[
5.83296624279372,
5.780148512397695,
2.5369728506559897
],
[
1.9240614005807208,
5.753651844680341,
6.292506430088574
],
[
2.3641597375529075,
1.8999677374770956,
5.5252082512455845
],
[
6.259644471224919,
1.8527589998983602,
1.5547081176286148
],
[
7.949973287467061,
4.1212099385465315,
1.6411044135533073
],
[
4.058512796551234,
4.153273434252156,
5.590511436367314
],
[
0.3008728997352692,
3.5093547946593655,
6.212756417566721
],
[
4.054747478503825,
3.5083952719033604,
2.2211984920544077
],
[
6.366407288318509,
3.4223277529110603,
3.9783381260110926
],
[
2.2944917477315077,
3.46482679409126,
0.05481576746935391
],
[
1.8129328399203848,
4.036197397644938,
3.862808905921228
],
[
5.926324721604393,
4.131186895983873,
7.778493975227652
],
[
0.13523476816946,
0.3820048258480785,
6.090733355331226
],
[
4.149827726346966,
0.35339417002085016,
2.3689451037094287
],
[
7.870810155430399,
7.285824224933246,
1.734809747371108
],
[
4.2141016534395375,
7.3182836270510165,
5.5071128382550105
],
[
1.8369080628820837,
7.322889872854064,
3.9022513687795626
],
[
5.849855261006692,
7.1783237745256905,
7.862224339907274
],
[
2.252158341288987,
0.3250596517516086,
0.018970427843962502
],
[
4.152696212874081,
1.9843275480318496,
4.076874980438142
],
[
0.2405826555954337,
1.9171832107468498,
0.1333694282348878
],
[
3.8905739283976084,
5.723003784518636,
3.782697401521523
],
[
7.909322919436253,
5.721988371155048,
7.709921671858269
],
[
7.9773809453883855,
5.653847507309349,
3.6984151027537844
],
[
4.080688140004552,
5.688640496634999,
7.6309334254332795
],
[
0.35999833785249513,
1.974846235788984,
4.146555564451688
],
[
4.117719496501536,
1.8884592645894551,
0.21207396689256683
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4859456404696230118616826
|
4859456404696230118616826990055730162624402664975769561426337179385906323679452729883044702212288324401086053963205640417613870474503596421874817399472224
| 2025-04-16T21:52:07
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.332363
|
[
[
-0.00003470989267735958,
0.000013369736438686651,
-0.00003265301014833086
],
[
0.00003470989267735958,
-0.000013369736438686651,
0.00003265301014833086
],
[
0.000026482362561244714,
0.000005656426954828968,
-0.00009281682412242079
],
[
-0.000026482362561244714,
-0.000005656426954828968,
0.00009281682412242079
],
[
-0.000024939700664473177,
-0.000007970419799986272,
-0.000044480084690245974
],
[
0.000024939700664473177,
0.000007970419799986272,
0.000044480084690245974
],
[
0.000027767914141887662,
-0.000007970419799986272,
-0.00010027302329014989
],
[
-0.000027767914141887662,
0.000007970419799986272,
0.00010027302329014989
],
[
-0.025187040788588883,
-0.0003504413608832674,
0.012324583003623936
],
[
-0.02517238550056955,
-0.0003504413608832674,
0.012290901552211091
],
[
0.025187040788588883,
0.0003504413608832674,
-0.012324583003623936
],
[
0.02517238550056955,
0.0003504413608832674,
-0.012290901552211091
],
[
-0.012300928854540106,
0.0001900045236190276,
0.025199124973446927
],
[
-0.012317898135404591,
0.00018820475140612748,
0.025167757514879235
],
[
0.012300928854540106,
-0.0001900045236190276,
-0.025199124973446927
],
[
0.012317898135404591,
-0.00018820475140612748,
-0.025167757514879235
],
[
0.017208136348170363,
0.03718020859472306,
0.0009623639132693104
],
[
0.017206079465641337,
0.037179694374090806,
0.000926882689643565
],
[
-0.017208136348170363,
-0.03718020859472306,
-0.0009623639132693104
],
[
-0.017206079465641337,
-0.037179694374090806,
-0.000926882689643565
],
[
-0.0009232831452177648,
-0.03718997878673595,
-0.017222277415557437
],
[
-0.0009554219347338385,
-0.037176094829665,
-0.017164427594428502
],
[
0.0009232831452177648,
0.03718997878673595,
0.017222277415557437
],
[
0.0009554219347338385,
0.037176094829665,
0.017164427594428502
],
[
-0.01711377686215117,
0.03724037240869715,
-0.0009348531094435511
],
[
-0.01710117845666087,
0.03723857263648425,
-0.0009052854230887634
],
[
0.01711377686215117,
-0.03724037240869715,
0.0009348531094435511
],
[
0.01710117845666087,
-0.03723857263648425,
0.0009052854230887634
],
[
0.0008942296794952342,
-0.037245257504703595,
0.017115576634364072
],
[
0.0009266255793274364,
-0.037231116437316525,
0.017057726813235138
],
[
-0.0008942296794952342,
0.037245257504703595,
-0.017115576634364072
],
[
-0.0009266255793274364,
0.037231116437316525,
-0.017057726813235138
],
[
0.00825144137551482,
-0.00007173377819987646,
0.004745742215101504
],
[
0.00826069734689545,
-0.00006479179966440454,
0.004743428222256347
],
[
-0.00825144137551482,
0.00007173377819987646,
-0.004745742215101504
],
[
-0.00826069734689545,
0.00006479179966440454,
-0.004743428222256347
],
[
-0.004741371339727319,
0.00007610465357406248,
-0.008263782670688993
],
[
-0.004739314457198289,
0.00007404777104503376,
-0.008254269588992237
],
[
0.004741371339727319,
-0.00007610465357406248,
0.008263782670688993
],
[
0.004739314457198289,
-0.00007404777104503376,
0.008254269588992237
]
] |
[
[
-0.000018513564317161638,
-5.730689134266587e-10,
-0.0000037329709020612547
],
[
-5.730689134266587e-10,
0.0000014326722835666468,
-5.730689134266587e-10
],
[
-0.0000037329709020612547,
-5.730689134266587e-10,
-0.000018513564317161638
]
] | false
| null | null | null | null | null | 0.040999
| 0.023919
| null |
CO_1350281619168098168490853
|
1350281619168098168490853612185886495856862794671590441781980094284630191201636179833924457251248961724133726115502736740467139267326962811710847179635054
|
7489280758260086683731329537675223701973037895121846071580779165675895153416809788246053972666397686203202115019476165801607535944183017434174301158845579
|
[
[
7.671754606,
0,
0
],
[
0.00004155,
8.037765222,
0.000013836
],
[
0,
0,
7.671754606
]
] |
[
[
5.753817289384346,
-1.8486860010600002e-7,
1.9179398099346274
],
[
1.9179373166156544,
1.8486860010600002e-7,
5.753814796065373
],
[
1.9179380224169116,
1.5271753921800002e-7,
1.9179416051257863
],
[
5.753816583583088,
-1.5271753921800002e-7,
5.7538130008742145
],
[
5.753837772856633,
4.01888222518727,
1.9179472265983308
],
[
1.917958383143368,
4.018882996812731,
5.753821215401669
],
[
1.917958874134167,
4.018882707453183,
1.9179486382020086
],
[
5.753837281865833,
4.018882514546818,
5.753819803797992
],
[
1.5320733301941605,
2.0093556711493252,
2.205013398549648
],
[
5.367950042468058,
2.0093554782429597,
6.0408910314347635
],
[
6.139723278439361,
6.028409550850676,
5.466755496083875
],
[
2.303846566165463,
6.028409743757041,
1.6308778631987584
],
[
5.466775890311271,
6.028349894557198,
2.303824069465233
],
[
1.6308989785734975,
6.028350425049703,
6.1397026229621465
],
[
2.2050200432078464,
2.009415327442803,
5.367943919901245
],
[
6.040897177426502,
2.009414796950298,
1.5320653664043313
],
[
7.6223110386920805,
4.402031248486463,
1.6288590875895068
],
[
3.7864332907328473,
4.402031738790143,
5.464738040017592
],
[
0.04948465700139709,
3.6357337323805803,
6.042909354410079
],
[
3.885362865265906,
3.6357332420769017,
2.2070304019819944
],
[
6.042919964705998,
3.635732462413675,
3.8853427573315678
],
[
2.2070442574318703,
3.6357326392445097,
0.049464027385515336
],
[
1.6288763063690748,
4.402032518453369,
3.7864256846680173
],
[
5.464751898566884,
4.402032341622534,
7.622304414614069
],
[
0.04948549602977764,
0.3831608307763056,
6.042908519675292
],
[
3.8853633667407816,
0.3831610558337318,
2.207030127286525
],
[
7.62231019966852,
7.654605082471504,
1.6288599223258984
],
[
3.7864327892627916,
7.654604857414078,
5.4647383147146655
],
[
1.628888210133737,
7.65460709191281,
3.7864014634551393
],
[
5.46476419358858,
7.654606440853827,
7.622280070652302
],
[
6.042908060946155,
0.3831588213350001,
3.885366978546051
],
[
2.2070319624149946,
0.38315947239398307,
0.049488371348888865
],
[
4.016396903258499,
2.0094354781202144,
3.9394576042461154
],
[
0.18052053621243694,
2.0094354540069186,
0.10358037029186502
],
[
3.6553992527415007,
6.0283297438797865,
3.7323108377538854
],
[
7.491275619787564,
6.028329767993082,
7.568188071708136
],
[
7.5682086347668305,
6.028333521629441,
3.6553778151287695
],
[
3.7323314852016742,
6.028333473402849,
7.491254910991311
],
[
0.10358752123316896,
2.00943170037056,
4.016390626871231
],
[
3.9394646707983263,
2.009431748597151,
0.18051353100868825
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4865973952537824902381520
|
4865973952537824902381520963059060084247674430308498239255923796560719587922411960703029338734389357923548175876654825212140686288794827265660265587899583
| 2025-04-16T21:23:51
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.248518
|
[
[
0.04440218026445901,
0.0319932650771449,
0.06998414249862141
],
[
-0.009447775676461148,
-0.000620664303134415,
-0.0338917676514384
],
[
-0.008138312836418242,
0.0001174994144707654,
0.011407470505993257
],
[
0.0016869007841196755,
0.027982344145538903,
-0.01734749013951206
],
[
0.005942590736680088,
-0.018561050831639003,
0.03496211789748172
],
[
0.006731662296878729,
-0.005370520283293976,
0.021168663657815157
],
[
0.001196848521578584,
0.015767547246901877,
0.007891486932934797
],
[
-0.014178605493227196,
0.002722284027169505,
0.004913892361849601
],
[
0.03242726729076996,
0.02697935680232128,
-0.004862984519256141
],
[
-0.022989261806321697,
0.010916132691871522,
-0.022147225521000565
],
[
-0.023639236685494773,
-0.0033354921311361907,
-0.0028693511279950586
],
[
0.04656807756752625,
-0.022107373422000632,
0.017328463976118542
],
[
0.02255731647522567,
-0.030519251634779702,
-0.0334978746471294
],
[
-0.053669207388681764,
-0.006603621359446691,
-0.0059253643454994735
],
[
-0.038271641886688926,
0.027800567152035993,
-0.028538730869641173
],
[
0.027082200928772716,
0.0008312376520437297,
-0.03947414683522234
],
[
0.012310184825920735,
-0.004861184747043241,
0.0044166410104569094
],
[
-0.025944487779903706,
-0.009457288758157906,
-0.005103382664836373
],
[
0.006134652142828144,
-0.008403136462030688,
-0.02702872198301797
],
[
-0.009453946324048234,
-0.02908791850489184,
0.03249257331106663
],
[
-0.008427561942062905,
-0.02044258412506802,
-0.010120376263453539
],
[
0.002893519497711146,
0.0034938720858714023,
-0.005286959430552185
],
[
0.011926319123940751,
0.004079569386012329,
-0.02058219502672584
],
[
-0.019411571757392374,
0.029762061753781002,
0.014203288083575537
],
[
-0.03882648594889442,
-0.003786977846257994,
-0.002764450119014594
],
[
0.014149037806872407,
-0.0010680362531981606,
-0.008131885078515026
],
[
0.039306510909106494,
0.01445499908306543,
-0.01158204841064457
],
[
0.02050249082872598,
-0.027163962009301608,
0.024298210425732346
],
[
-0.004068256532102671,
0.004341564798147362,
0.033014507252807655
],
[
-0.033437196612523055,
-0.03880026069664931,
-0.03365008395427753
],
[
0.007391150257748562,
-0.02040067514353906,
0.016283824761688086
],
[
-0.016441176275158783,
-0.002719970034324348,
-0.014870232243613099
],
[
-0.010758266957768568,
0.01598223436086925,
0.004612816181663023
],
[
0.04855836852467766,
-0.0039756968182963785,
-0.008351714398804971
],
[
0.018431724342626323,
-0.0007178520026310218,
0.00043785886836698786
],
[
-0.0363944794686341,
-0.0052864452099199285,
0.027096599106475914
],
[
-0.012594548835558954,
-0.011203582025303286,
-0.016776191017074334
],
[
0.0051838581937846216,
0.02944504473399445,
0.028296275841531916
],
[
0.010710444438968651,
0.027823707080487564,
-0.000005399316638700379
]
] |
[
[
0.00002335771584235718,
0.000001544420721684845,
-0.0000072051954485133795
],
[
0.000001544420721684845,
0.000016774873233825153,
-3.719217248139015e-7
],
[
-0.0000072051954485133795,
-3.719217248139015e-7,
0.00002803395817591872
]
] | false
| null | null | null | null | null | 0.088842
| 0.034668
| null |
CO_7241723511681336127152138
|
7241723511681336127152138501204955235083795511551756000110193670352311055507742815380449590795655590818995541377462330445480685501850016268969303406009772
|
7519628705044090101768893387499322284067871245429548939990131261237266254360896719839684089977571746004977107414051094389938268363013369669425448719090422
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
5.995713465329196,
-0.02786080063360357,
1.962014168968036
],
[
1.9798680837060239,
0.0005145307267930122,
5.983954495786971
],
[
2.007834401704098,
-0.005531419064662125,
1.9954899574260023
],
[
5.951866775443157,
-0.009460044379415838,
6.026940191063963
],
[
6.007930926088285,
3.816500206326558,
2.002838459307854
],
[
1.9838450013429132,
3.8484182344206648,
6.030962084361328
],
[
2.0192013286109907,
3.8093128533281715,
1.9699589339904573
],
[
5.993555688492567,
3.812989495998563,
5.948377725449555
],
[
1.5867909362599883,
1.9066690166555313,
2.2985620576638635
],
[
5.472503423802626,
1.9324045381979333,
6.173019953562458
],
[
6.470957875978539,
5.709423366668099,
5.616731128879417
],
[
2.4587450620971016,
5.725289562883673,
1.7212660833175575
],
[
5.780757218791408,
5.800373207321674,
2.6343523845817622
],
[
1.6845166133894147,
5.726640473231051,
6.466009850081979
],
[
2.2274072543461103,
1.9455895102157967,
5.560756418104943
],
[
6.312637133998711,
1.8459472989199917,
1.538085092957871
],
[
7.908137037921496,
4.1586573301797705,
1.6707125778697216
],
[
3.864788248767335,
4.214663465412096,
5.675688130308864
],
[
0.10183563577477533,
3.4685092582798935,
6.321580553674134
],
[
4.108234610329838,
3.497792133288103,
2.273834059142787
],
[
6.326105418381364,
3.374235526229274,
4.069443103168953
],
[
2.327568465780392,
3.4319474071607896,
0.10312364343320131
],
[
1.6825602201071572,
4.08070359670458,
3.885474303541128
],
[
5.696248959674047,
4.161808968293144,
7.875436240508605
],
[
-0.0005710742134511646,
0.39286376818127255,
6.166795595458779
],
[
4.173591133598214,
0.3837624982909827,
2.473321907006697
],
[
7.8744934618005304,
7.245440440944802,
1.7348283227180192
],
[
3.9388341767246557,
7.314388420975602,
5.6443935734784825
],
[
1.692042180962307,
7.281518533938889,
3.886400811736635
],
[
5.603671381404167,
7.185293928865085,
7.986939285819592
],
[
2.3033151171089954,
0.3833033521401969,
0.1071203478034489
],
[
4.048441379673681,
2.021336800049529,
4.158963695066288
],
[
0.24824178347675024,
1.9064732506917645,
0.1367117351883736
],
[
3.784502683128717,
5.76160788981606,
3.8469140118714593
],
[
7.724808022657936,
5.701742445871344,
7.8320612836072705
],
[
7.933820465554082,
5.657256775755705,
3.7583548426437994
],
[
3.8310415994287386,
5.70117186641167,
7.7632832537501155
],
[
0.23912962516043212,
1.9771089296763802,
4.205488762251242
],
[
4.176799117679483,
1.8972376149955061,
0.21351509148110975
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OIP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4840543485870876429974536
|
4840543485870876429974536165618624483432295204394649012607019275384309367733578943125110118911483327821503527042774658840743811711556134514582466326977962
| 2025-04-16T18:07:18
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,139.668674
|
[
[
0.012469850332236588,
0.03754144858888373,
-0.00563791501206771
],
[
0.01011086318175678,
0.008498524389314395,
0.01134679247138691
],
[
0.009340817784951654,
0.02416631283355838,
-0.0034630188479359714
],
[
-0.010399340956453057,
0.012797923095616668,
0.007302704309000326
],
[
0.01635941519462989,
-0.043462184948692896,
-0.014320273277414046
],
[
0.013766714766789194,
-0.010761866502194368,
0.00022702840914154448
],
[
0.01427630741335606,
0.003434993823477955,
-0.015152025150090032
],
[
-0.0053574076571714195,
0.005893482666299528,
-0.0104096253690982
],
[
0.0002853924509027343,
-0.0018954172504999614,
0.00883688156533962
],
[
-0.021770558907872186,
0.026425026960748037,
-0.034921494467533405
],
[
0.018331194209020043,
-0.03220563819826711,
0.004311740001476445
],
[
0.015409906797167007,
-0.004291428286502287,
-0.038856310745565344
],
[
-0.030900032012966133,
0.012922107378306779,
0.020509175696945325
],
[
-0.009914688010550666,
0.00254642057093755,
-0.026165345541458166
],
[
-0.04377663086531816,
-0.00349052965176173,
0.037434233587058115
],
[
0.043180906262848213,
-0.054997439281802056,
0.001876905307738703
],
[
0.008632478864017391,
0.01023273347160173,
0.020878900331538233
],
[
-0.01764830920938251,
0.006728834083401315,
0.0004324595517282875
],
[
-0.034194643603837886,
-0.011867697971863433,
-0.003400798151432853
],
[
-0.0009891033861466837,
-0.01213046471494685,
-0.016895747314074127
],
[
0.012895625015745532,
0.004534397535243804,
-0.03852078178301753
],
[
0.0027176560414791905,
0.003619599030458282,
0.022716724871225395
],
[
-0.01352837350373799,
-0.02193536662051061,
-0.003243446637962156
],
[
-0.007077475672071681,
-0.0324411512478409,
0.01166226682927669
],
[
0.0035545501204777494,
-0.009455231875628878,
0.03927951432591299
],
[
-0.003104864177568846,
0.017351603904570117,
-0.013350967385609263
],
[
-0.004201182565541152,
0.03329295772517492,
0.03528402001327472
],
[
-0.006134137922195888,
0.03006416637523209,
-0.004037146183851112
],
[
-0.03818473859983746,
-0.015879647344733943,
0.03996497042871181
],
[
0.029407763738155804,
0.011572278218631682,
-0.04637704460264271
],
[
0.006808795391717306,
-0.017838313733001536,
0.008929184168829783
],
[
-0.027759172391139293,
-0.000015169508651586776,
0.006931694122826772
],
[
-0.004191155263212136,
-0.0006869987646955911,
0.004960943549701133
],
[
-0.03331249810920069,
0.0195439835701986,
0.007423803267896893
],
[
0.05146834308262104,
-0.0016154241162359276,
-0.05740270628918501
],
[
0.03444789726522455,
0.020468295156680874,
0.004798964050540122
],
[
-0.010951613915497267,
-0.010309352345808051,
0.01569427080680523
],
[
0.03307955616278819,
0.00924517274735182,
0.01156019403377364
],
[
-0.013148878677132193,
-0.015600682651734421,
0.009790503727860557
]
] |
[
[
0.000025884376681655318,
0.0000012286597503867562,
0.000006655049291623787
],
[
0.0000012286597503867562,
0.000023020178252348882,
-2.0859708448730376e-7
],
[
0.000006655049291623787,
-2.0859708448730376e-7,
0.000025139387094200665
]
] | false
| null | null | null | null | null | 0.077115
| 0.033584
| null |
CO_1121636450942901294993836
|
11216364509429012949938360300229076919694106943825100165590391801885262993289693058569389491508137615093422090068977565884340718647752026132191613571482977
|
10816727160802045936669706307441721233165699069059771665853670481507061576320783282058495115511582024099872304550801061056005183293256089316800571275929538
|
[
[
7.782640306142322,
0,
-0.0806869891511916
],
[
0,
7.579720350402969,
0
],
[
0.24251238496787686,
0,
7.779278023966831
]
] |
[
[
5.91206061110095,
-0.019503704361596947,
1.8802116751894102
],
[
2.122121863263738,
0.021071493718874297,
5.815335610879893
],
[
2.000930081627224,
-0.007668206005773573,
1.9241384131689845
],
[
6.009034672751082,
-0.007547029016531682,
5.786732613984796
],
[
5.916272015651275,
3.802081822410559,
1.8760544410716204
],
[
2.122141321601348,
3.7744902759854293,
5.810488683236946
],
[
2.0066540781095914,
3.804749391292078,
1.924838650037883
],
[
6.009980196970749,
3.8069391497621483,
5.780078825897482
],
[
1.6002733442130568,
1.952769993709344,
2.1810245877411436
],
[
5.635134235218008,
1.9522394057050954,
6.017997766627661
],
[
6.375611239231086,
5.633627635539109,
5.49976014317572
],
[
2.455522676084728,
5.631383575952449,
1.701659784172598
],
[
1.8759035651839084,
5.651217240700339,
6.122183289408689
],
[
2.3447535272345257,
1.9295232718443107,
5.400590021376503
],
[
6.185557789178818,
1.8956181897735926,
1.4176498410282692
],
[
7.8067749801401645,
4.241383881503658,
1.6892880453575256
],
[
4.038861685372723,
4.119484431216567,
5.557225385886417
],
[
0.19773734513350177,
3.4562858540418735,
6.03840380973867
],
[
3.9974824230387807,
3.5111371597932353,
2.148796870306707
],
[
6.171426153842495,
3.550835134098393,
3.8057137784199084
],
[
2.166636970592835,
3.468667327234257,
-0.022352657228340317
],
[
1.8824948663430956,
4.130184169115646,
3.8742410420835784
],
[
5.847321101352873,
4.1978472715228445,
7.746424465974202
],
[
0.18204969916321945,
0.3092128953009661,
6.037124789726515
],
[
4.030998948847609,
0.27308839531444623,
2.1630627045075754
],
[
7.764842877799348,
7.11497345812294,
1.68411184990102
],
[
4.054278139527807,
7.27641798459628,
5.565818911709602
],
[
1.881673738515234,
7.254897028620069,
3.839793498710794
],
[
5.836918355592937,
7.152398547164945,
7.788094511698568
],
[
6.184215558070215,
0.23653248796446277,
3.7759067816018472
],
[
2.1640681998865965,
0.3093954301264445,
0.014452833863298875
],
[
4.1732234858818575,
1.894454300974627,
3.9394774812803512
],
[
0.1707668336874921,
1.897533554787258,
0.07629101867754996
],
[
3.814924320860027,
5.689188895797091,
3.7869945404559635
],
[
7.859092300061263,
5.684846701399956,
7.58880747536074
],
[
7.887617506743758,
5.688900237306987,
3.721220798876835
],
[
3.9883551517608957,
5.6808205055442285,
7.53661095117359
],
[
0.18245971573525496,
1.8981246895976656,
4.026979906876027
],
[
4.024502758671498,
1.8925743408347184,
0.14801475581443646
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4843623857958599783945332
|
4843623857958599783945332984529723593580826257471728502421203369375699075604226225600037944534203660588708380830498677556307545032453490486089212264172908
| 2025-04-16T18:08:07
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,139.470073
|
[
[
0.0006661728290891753,
-0.00023294194641250204,
0.006899041112678441
],
[
-0.0014583297130813593,
-0.0008975721136049059,
-0.0032033374286460957
],
[
-0.0017720042987582384,
0.0012027620588495414,
0.0017560634591582663
],
[
0.00002853924509027343,
0.0000017997722129001264,
0.00128503736001069
],
[
0.0006355767014698732,
-0.0013135766051009636,
0.005998897895912249
],
[
0.0010700931357271893,
-0.0004435152953218168,
-0.001894388809235447
],
[
0.0010842342031142618,
0.0014742705526813319,
-0.000775958934076083
],
[
0.0007129669066245786,
-0.0005350465678635946,
-0.0008757177367339757
],
[
0.00010438678834820733,
-0.0009415379776628944,
0.002577273808872981
],
[
-0.0004985369029733349,
0.0017745754019195244,
0.00020723091479964313
],
[
-0.001208675596120499,
-0.001985148750828839,
-0.001657075987448759
],
[
-0.002855210060607986,
0.0021754103847639954,
-0.0019159860757902486
],
[
0.0012122751405462993,
-0.00198129209608691,
0.000992702930572484
],
[
0.00344322135359407,
-0.0013110055019396776,
-0.0019316698050740925
],
[
-0.0004265460144573299,
0.0009551648244177099,
-0.0017154400292099488
],
[
-0.005360492980964962,
-0.001657075987448759,
-0.000059906703657961345
],
[
0.0018190554866097705,
0.0002758793692059765,
0.00046202723808307517
],
[
-0.001845537849171015,
0.0007420203723471092,
-0.0013485436080944518
],
[
0.001885647058487075,
0.0018658495641451737,
-0.0001216131795288228
],
[
-0.0010801204380562043,
0.001359085131055724,
-0.0004013492034767282
],
[
0.0013058632956171059,
-0.0038129459881869813,
-0.00079472798715347
],
[
0.0017781749463453246,
0.0017753467328679102,
-0.003441164471065041
],
[
-0.0024654308213570447,
0.00010695789150949321,
-0.0007181091129471503
],
[
-0.003996522753902794,
0.004878411138223856,
-0.0031747981835558224
],
[
0.0009217404833209931,
-0.0010117290939659995,
-0.0028235854917241696
],
[
-0.001239271723739801,
0.00034349938234779555,
-0.0009921887099402268
],
[
-0.0003920932320960989,
-0.002039399027531972,
-0.0013385163057654365
],
[
-0.000502907778347521,
-0.000015426618967715367,
0.004123278139754189
],
[
0.0033894852975231947,
0.005042447519913896,
-0.0004702547681991901
],
[
0.0030876377863882304,
-0.003785435184361223,
-0.0030390439366399275
],
[
-0.0003887507979864272,
-0.0034313942790521555,
0.00189927390524189
],
[
0.005090012928397686,
-0.0011089167934626063,
0.001005044225746656
],
[
-0.0012768098298945752,
-0.00100247312258537,
0.00222014757977037
],
[
0.0007520476746761241,
0.0038283726071546968,
-0.00024476902095441717
],
[
-0.001764290989274381,
-0.0006031808016376709,
0.0006821136686891477
],
[
-0.0008368940789985586,
0.0013827392801395541,
0.002300623108718618
],
[
0.0010358974636820871,
0.0012760384989461894,
0.0010950328363916624
],
[
-0.0003882365773541701,
-0.000899886106450063,
-0.0015686300387005242
],
[
-0.00026585206687696145,
-0.001451644844862016,
0.0010022160122692418
]
] |
[
[
0.000019100386884510536,
0.0000011306649661907976,
0.000006571954299176923
],
[
0.0000011306649661907976,
0.000017841354481712166,
-1.7707829424883753e-7
],
[
0.000006571954299176923,
-1.7707829424883753e-7,
0.00002717550094360558
]
] | false
| null | null | null | null | null | 0.00706
| 0.003291
| null |
CO_2243369860831176176308638
|
2243369860831176176308638619781749301082168942665554274514357943502087741856726832570607940049954844429303664172388863709136547081522660109807645432606275
|
6951207150445625488313535196302444039486288631996097253928803353635837520965349113148681903426742186206266027435764524533556351090921026909025774453618697
|
[
[
7.782640306142322,
0,
-0.0806869891511916
],
[
0,
7.579720350402969,
0
],
[
0.24251238496787686,
0,
7.779278023966831
]
] |
[
[
5.909794900404663,
-0.012309132341359004,
1.8911802170214327
],
[
2.1148211845291582,
-0.0026333464441369993,
5.805360065824754
],
[
2.028227652847515,
-0.0063288239415352655,
1.927776158845463
],
[
5.98665500113595,
0.0010616080525570894,
5.766633630336101
],
[
5.914177441442334,
3.798869552085499,
1.8974558528206333
],
[
2.1068796487790618,
3.802628744712163,
5.841713186161207
],
[
2.0229659580031747,
3.789334802044837,
1.8924942680285388
],
[
6.0056017093236305,
3.789023745481097,
5.7471935038986
],
[
1.677888424036449,
1.9287930567451939,
2.1696966999931817
],
[
5.565813689696713,
1.8643437557665663,
5.935331473383565
],
[
6.400481111269449,
5.7244448735272595,
5.423130323039012
],
[
2.4009512665631925,
5.649249211789679,
1.6906049827613039
],
[
5.74860423479142,
5.752513358695998,
2.4603517012074483
],
[
1.838170958605473,
5.653150107288293,
6.180822756082033
],
[
2.302012354482984,
1.9448514522795577,
5.461912539794471
],
[
6.1985009231815384,
1.8422607559466513,
1.5403620135410956
],
[
7.858166017247967,
4.103454550590162,
1.6119666205139491
],
[
3.9908180177421433,
4.1295083460897635,
5.548759728333594
],
[
0.2204294690658627,
3.4787507429122035,
6.083921268693814
],
[
3.9708305274090927,
3.488991756135675,
2.1057797132104787
],
[
6.196526252626983,
3.4115308798119353,
3.8708512048501396
],
[
2.202522821029472,
3.4458606005558448,
-0.022770073779472082
],
[
1.8238534554655046,
4.00898115111407,
3.860696926242902
],
[
5.843394894462632,
4.1059069084717725,
7.665924227982621
],
[
0.0807034383859525,
0.3797154291689084,
5.9636756275797005
],
[
4.072405274556391,
0.3480684594863804,
2.2838424862982283
],
[
7.7810057169523965,
7.249721368173202,
1.6950595515640192
],
[
4.12595935863003,
7.281382299700616,
5.425005452250847
],
[
1.8241731989391219,
7.301194445622432,
3.8566747357845577
],
[
5.753958627940381,
7.1573596408881315,
7.72649522091001
],
[
2.193349070239079,
0.30197056346280027,
-0.013281656282641052
],
[
4.035512131022061,
1.9795221240042682,
3.968039691368465
],
[
0.19281424212577244,
1.8955340624574233,
0.09501996074620246
],
[
3.8514565885351346,
5.684834202441098,
3.7372914443074325
],
[
7.796693595541377,
5.6910089761462315,
7.593615399817352
],
[
7.8810732319802606,
5.63255387719483,
3.650925891298817
],
[
4.000440868631168,
5.658557692018441,
7.538777942116
],
[
0.2876408575745891,
1.9584178707340396,
4.044442566370321
],
[
4.039188966699008,
1.8698749202573066,
0.14598401770676986
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4842975663363317498548997
|
4842975663363317498548997112876143249393391203478049176555565739301735638496878630175323172624424518331377329234303996234747174205290394337298409167227029
| 2025-04-16T20:22:06
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,112.439745
|
[
[
0.056845291123818226,
0.044929513522838756,
0.08461809036171232
],
[
-0.014043622577259685,
-0.013571053816215336,
-0.0026261247689374125
],
[
-0.020751887835370714,
-0.011802906172199028,
0.050853592316757575
],
[
-0.008357113715443672,
0.031084637219946466,
0.021141409964305528
],
[
0.023924114915765248,
-0.023681402777339863,
0.010442021268930403
],
[
-0.00422509382494111,
0.003116691252110761,
0.026585978018644537
],
[
0.022406649829974316,
0.003862054058567542,
0.001982834757983682
],
[
-0.009800531030189573,
-0.007279821490864881,
-0.018793221447103117
],
[
-0.03949882942557069,
-0.020017066551875205,
0.0061572778506474605
],
[
0.02267687277222546,
-0.08037139927021643,
-0.0297584622093552
],
[
-0.06829261372881142,
0.09567331973460944,
0.021030081197421845
],
[
0.09536324469335833,
0.030337474641276785,
0.01333194122221575
],
[
0.005537127768145302,
-0.004144361185676734,
-0.07667389581397117
],
[
-0.025767081661774983,
-0.09582372926954465,
-0.04918211815160562
],
[
-0.0674786024679483,
0.12858626841254628,
-0.029640191463936046
],
[
0.0493330419071731,
-0.022705669127631865,
-0.0055145020603259865
],
[
-0.03568176967232565,
-0.015304748677870416,
-0.007965020483347572
],
[
-0.02762547502675242,
-0.08637106849707706,
-0.00350158539535526
],
[
-0.004661410031411327,
0.05148582658411779,
-0.05025683927302312
],
[
0.04110474046010986,
-0.04250162080763648,
0.0668643659227171
],
[
-0.031654907901119675,
-0.00046794077535403274,
0.01777249349207262
],
[
0.0036141997138195814,
0.015230958017141513,
-0.06532041847436491
],
[
-0.0016966709761325617,
0.012063616032753417,
0.05257854542766429
],
[
-0.033379861012026384,
0.011829645645076402,
0.07940106493714713
],
[
-0.08925661757498822,
-0.0158999590597081,
-0.030417178839276644
],
[
-0.00963906575166082,
0.01615346983141089,
-0.02983636663514216
],
[
0.1022874826170174,
0.010630226020336532,
-0.003502099615987517
],
[
0.07333917501378337,
-0.031122432436417363,
0.00005836404176118981
],
[
0.026107238610013104,
-0.015846994334585612,
-0.01869886196108393
],
[
-0.03178603416234526,
-0.04277852861810698,
-0.1111729580321053
],
[
-0.010992751566077843,
-0.002837469448795113,
0.048432127359458524
],
[
-0.04124769379587735,
-0.013908639661292178,
-0.03298365401487223
],
[
-0.032591817893092255,
0.01951261611163091,
0.018244290922168577
],
[
0.0770500482064673,
-0.010816630999529758,
-0.03598361718346061
],
[
0.014096844412698302,
0.0565814959394703,
0.01907758545674134
],
[
-0.05723069948769499,
-0.0002583958677092324,
0.03946051998846752
],
[
0.01255675361908805,
0.005043733071494539,
0.02568737746377512
],
[
0.017818773348975765,
0.023146356209476266,
-0.013826364360131026
],
[
0.021598037885749898,
-0.0017558063488421374,
0.01193351821279235
]
] |
[
[
0.00000452609827824375,
-2.7163466496423624e-7,
-0.000008880848951372928
],
[
-2.7163466496423624e-7,
-0.000016396647750963558,
5.730689134266587e-7
],
[
-0.000008880848951372928,
5.730689134266587e-7,
0.000009931857338597422
]
] | false
| null | null | null | null | null | 0.14821
| 0.065013
| null |
CO_1067531595209929858466671
|
10675315952099298584666711960736814652294633970559868310674869075920468197869719606969302803056243269051109477752128881727111868977115094202904767465867678
|
412584152264709435041131209681342691445681475980457654803082286504186321078464817772333997706542870891640052982542485411992127842953132465331688849173723
|
[
[
8.071325113069975,
0,
0
],
[
0,
7.569902111745616,
0
],
[
0,
0,
8.071325113069975
]
] |
[
[
6.057112564988976,
-0.025954711413283062,
1.9706201928484206
],
[
2.004715245817553,
-0.006355228048992803,
6.055458387263677
],
[
2.0268938831743255,
0.0003508119735646271,
2.0098240314044964
],
[
6.007769301828757,
-0.009870698159589578,
6.091944893150561
],
[
6.06265651606939,
3.791631744293193,
2.0277749167383674
],
[
2.0019537307146926,
3.8142827157579453,
6.095639187082764
],
[
2.036758253161264,
3.7847332924987596,
1.9806286440599525
],
[
6.056294600759367,
3.7760052332134277,
6.006970490853643
],
[
1.5072948549733909,
1.8048093318394125,
2.32367520002724
],
[
5.482886162716774,
1.894111633589522,
6.243741537776183
],
[
6.5845565095622325,
5.6823374972449905,
5.684933045305568
],
[
2.582556286114416,
5.774559018195962,
1.740271095752095
],
[
5.849056161144594,
5.807919168027712,
2.7548234335631303
],
[
1.706755362142953,
5.636380591244975,
6.609475127726464
],
[
2.242945782032339,
1.9651543322190221,
5.5710800874600945
],
[
6.3741503331229845,
1.7946082831516663,
1.4649314719878288
],
[
8.101802557766803,
4.138825955659987,
1.630970906049175
],
[
3.888023507974384,
4.2005622544828185,
5.7032554456630695
],
[
0.11487285048676142,
3.422877126979278,
6.4137434032613125
],
[
4.034807246284081,
3.4644741629978384,
2.3347710120866796
],
[
6.403918017774671,
3.314513107710897,
4.108299978753204
],
[
2.396665032442544,
3.3872659229264612,
0.10619801625233698
],
[
1.6519566096255607,
4.058088854321178,
3.911580743803119
],
[
5.7459807226527255,
4.125543548038047,
7.9421500197667045
],
[
-0.10960950709522803,
0.40775496495088787,
6.257236946720412
],
[
4.245109932192729,
0.43336656298105397,
2.5066181681331354
],
[
7.931067485037077,
7.138263590878828,
1.7190289742481923
],
[
4.087849751098794,
7.247535188421092,
5.653716525510786
],
[
1.6936287159004888,
7.205086190199463,
3.9373197233805173
],
[
5.618422646693935,
7.102129018933809,
8.06764851148242
],
[
2.3400499815636318,
0.3965744996182178,
0.10175630954333878
],
[
4.089548264612939,
2.0132731946922506,
4.217108874967816
],
[
0.2647133126153288,
1.885712077776231,
0.16427614009184463
],
[
3.8090101586257483,
5.727747803323224,
3.8569508111217914
],
[
7.796986252906478,
5.636324838915921,
7.891249588137724
],
[
8.012027839786112,
5.615927714966116,
3.7573206419684126
],
[
3.85027634181809,
5.64722705735667,
7.827455666634819
],
[
0.2652166888773306,
1.9498286036297645,
4.267388177772721
],
[
4.228085489697985,
1.8812660093194291,
0.2540676948567209
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OIP__epitaxial__AFM__V_OIP__1"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4842487155646540064045659
|
4842487155646540064045659057750794892811437062615121921009595002375316813059374965814572634848229071104953896126875252837195966430070834570490609968099693
| 2025-04-16T15:45:03
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -41,913.320305
|
[
[
0,
0,
-0.00010155857487079283
],
[
0,
0,
0
],
[
0.0001560659618900538,
0,
-0.00010567233992885026
],
[
0,
-0.0001560659618900538,
0.00010567233992885026
],
[
0,
0.0001560659618900538,
0.00010567233992885026
],
[
-0.0001560659618900538,
0,
-0.00010567233992885026
],
[
0,
0,
0.00010155857487079283
],
[
0,
0,
0
],
[
0.00011827074541915116,
0,
0.00007353355041277658
],
[
0,
-0.00011827074541915116,
-0.00007353355041277658
],
[
0,
0.00011827074541915116,
-0.00007353355041277658
],
[
-0.00011827074541915116,
0,
0.00007353355041277658
],
[
0,
-0.03857837449383033,
0.020350538631893986
],
[
0.03857837449383033,
0,
-0.020350538631893986
],
[
0.03867273397984953,
0,
0.020474722914584093
],
[
-0.03867273397984953,
0,
0.020474722914584093
],
[
0,
-0.03858120270730774,
-0.02026723488946832
],
[
0,
0.03858120270730774,
-0.02026723488946832
],
[
0,
0.03857837449383033,
0.020350538631893986
],
[
-0.03857837449383033,
0,
-0.020350538631893986
],
[
0,
-0.038882535997810455,
0.020385248524571346
],
[
0.038882535997810455,
0,
-0.020385248524571346
],
[
0.03858120270730774,
0,
0.02026723488946832
],
[
-0.03858120270730774,
0,
0.02026723488946832
],
[
0,
-0.03867273397984953,
-0.020474722914584093
],
[
0,
0.03867273397984953,
-0.020474722914584093
],
[
0,
0.038882535997810455,
0.020385248524571346
],
[
-0.038882535997810455,
0,
-0.020385248524571346
]
] |
[
[
1.690553294608643e-7,
0,
0
],
[
0,
1.690553294608643e-7,
0
],
[
0,
0,
7.902620316153622e-7
]
] | false
| null | null | null | null | null | 0.043902
| 0.025034
| null |
CO_7677846533753542838236119
|
7677846533753542838236119291716215964587257405499670068111411560328117550759270009049862177903236477571994111436755388789184106949110015008932490681841379
|
8277565683743416151607864329024848624410602553968586105883749174432681653439597666050188251931193880038033237739001249337865818958511340648646157315959636
|
[
[
5.872830523,
0,
0
],
[
0,
5.872830523,
0
],
[
0,
0,
9.564116924
]
] |
[
[
0,
2.9364152615,
7.1730739780563315
],
[
2.9364152615,
2.9364152615,
0
],
[
1.4682122291762996,
0,
8.368595250181711
],
[
0,
4.404618293823701,
1.1955216738182899
],
[
0,
1.4682122291762996,
1.1955216738182899
],
[
4.404618293823701,
0,
8.368595250181711
],
[
2.9364152615,
0,
2.3910429459436693
],
[
0,
0,
4.782058462
],
[
4.404611528322938,
2.9364152615,
3.586548245993785
],
[
2.9364152615,
1.468218994677062,
5.977568678006215
],
[
2.9364152615,
4.404611528322938,
5.977568678006215
],
[
1.468218994677062,
2.9364152615,
3.586548245993785
],
[
0,
4.56922260436955,
8.44102543621296
],
[
1.3036079186304508,
0,
1.1230914877870408
],
[
4.240044557233555,
0,
6.050002163657803
],
[
1.6327859657664456,
0,
6.050002163657803
],
[
2.9364152615,
4.569205796328593,
8.296190925522623
],
[
2.9364152615,
1.3036247266714074,
8.296190925522623
],
[
0,
1.3036079186304508,
8.44102543621296
],
[
4.56922260436955,
0,
1.1230914877870408
],
[
2.9364152615,
1.6327775500003063,
3.6589586343030014
],
[
4.240052972999694,
2.9364152615,
5.905158289696999
],
[
1.3036247266714074,
2.9364152615,
1.2679259984773765
],
[
4.569205796328593,
2.9364152615,
1.2679259984773765
],
[
0,
1.6327859657664456,
3.514114760342197
],
[
0,
4.240044557233555,
3.514114760342197
],
[
2.9364152615,
4.240052972999694,
3.6589586343030014
],
[
1.6327775500003063,
2.9364152615,
5.905158289696999
]
] |
[
true,
true,
true
] |
Mn12O16
|
Mn3O4
|
A4B3
|
[
"Mn",
"O"
] |
[
0.42857142857142855,
0.5714285714285714
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__Mn3O4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4849371738781166668863225
|
4849371738781166668863225652235946159815735002556828036464605513407736834090985023763113050539267303958165198303739894832625128202276822390854333094557861
| 2025-04-16T21:37:17
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.64971
|
[
[
0.005846688588764124,
0.011762796962882969,
-0.0014701567876232746
],
[
0.011526769692676922,
0.0007597609841599819,
0.001661446862822945
],
[
0.011245748117148374,
-0.012688136990629761,
-0.033928277316328664
],
[
-0.014067019616027387,
-0.015144826061238433,
0.005206998122236194
],
[
0.008853079515255722,
-0.02122085705198926,
0.0031429165043558773
],
[
0.001890017933861261,
-0.007755475575702772,
-0.028698396375957023
],
[
0.006677926240807854,
0.024880565291763603,
0.014563242526155564
],
[
-0.012041761655882487,
-0.004431810519108497,
0.036098031274137826
],
[
0.032657381023705044,
0.010010333048150502,
-0.02509216708193743
],
[
-0.0210215965569896,
-0.004781223438727249,
-0.0008129828195985999
],
[
-0.0013562569175783095,
0.02101311191655736,
-0.020918752430538166
],
[
0.01573952222244386,
-0.0047840516522046645,
0.01971676170263701
],
[
-0.0011253718536948362,
-0.011491545579367306,
-0.015069492738612758
],
[
-0.03562417696151284,
-0.018815590044606305,
0.018300083860768483
],
[
-0.0016910145491777328,
0.024397197897441852,
0.011901379423276277
],
[
0.009014544793784475,
0.00009333104475467797,
-0.038358030952908136
],
[
-0.0221870776200005,
0.011591818602657455,
-0.004012977814135025
],
[
-0.0010225277272434001,
0.014342127654284977,
-0.0027803909586145664
],
[
-0.011107422767071192,
-0.003115662810846247,
0.007035309580226594
],
[
0.015915899899308073,
0.006130538377770087,
0.008436303692811276
],
[
0.006900840884891342,
-0.01077626467989757,
-0.015471099052405611
],
[
-0.001055952068340117,
0.006774085499039947,
0.03513129648549434
],
[
0.021403662486756687,
-0.02640445813545775,
-0.028871945839343823
],
[
-0.008818112512262232,
-0.0031010075228269174,
-0.017263157955821885
],
[
-0.01353608681322185,
0.02389480433972659,
-0.002406295448647469
],
[
-0.016712941879306702,
0.021215200625034434,
-0.03742497761567748
],
[
0.02156435643433706,
-0.002480600330008631,
0.026328867702515944
],
[
0.014230798887401298,
-0.02073080478944817,
-0.011822189445908671
],
[
-0.006352681690905189,
-0.022169337008187625,
-0.019003280575380175
],
[
0.011276344244767676,
-0.012898196118906819,
0.056075245727013105
],
[
0.0006499748791730741,
0.014562471195207177,
0.030083192538625608
],
[
-0.010592687914181756,
-0.03909259512608751,
0.028038651304771064
],
[
0.005125494152023431,
-0.03863005366737218,
-0.02186106173914945
],
[
0.02495358462154412,
0.03232827981906046,
0.017222020305241306
],
[
0.010581632170588228,
0.01558294203992155,
-0.009940399042163525
],
[
-0.002609155488072926,
0.03246943338261504,
0.0303043074104962
],
[
-0.013114940115403222,
0.056754531182224836,
-0.036604281486595024
],
[
-0.02595862884729078,
-0.028050221268996853,
0.033401715388897316
],
[
-0.016059367455707827,
-0.02000061149164297,
-0.010837456935136176
]
] |
[
[
0.00004623634607308967,
0.0000015988622684603778,
0.000004835555491494146
],
[
0.0000015988622684603778,
0.000044545792778481034,
-4.922661966334999e-7
],
[
0.000004835555491494146,
-4.922661966334999e-7,
0.000050536082130529894
]
] | false
| null | null | null | null | null | 0.068796
| 0.032201
| null |
CO_7494251327326624717315466
|
7494251327326624717315466782845718603602967532871800449356676167524885494284517225461905114191688446103682623670055181322860784947231320307126610576248281
|
12366163506536071932486436290678508177622911710998469010564669635044313745077631382045596665716329768201585881898122379065462910889975095967583887772226280
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.067478909958091,
-0.03115653524351526,
1.9839376147210535
],
[
2.270409478594552,
0.002511730716378654,
5.9989797813548025
],
[
2.0941179781730863,
-0.003982548033672104,
2.010596384900983
],
[
6.255579905644601,
-0.005538977499129134,
6.053555154754035
],
[
6.097565729033859,
3.822949781407518,
2.042675807253061
],
[
2.2775632884013803,
3.8523553440184477,
6.037406406337479
],
[
2.113499170444505,
3.806783555494321,
1.984720555077366
],
[
6.278499826203854,
3.8273634264534766,
5.984071862153121
],
[
1.6909273866569787,
1.8965094986843856,
2.261859830654009
],
[
5.815872553259097,
1.8784554614254583,
6.160104186412685
],
[
6.729329357483881,
5.781806736162117,
5.683077122167092
],
[
2.5138397950705036,
5.741561393782347,
1.7847958512718487
],
[
5.904549960477637,
5.785875164025316,
2.6163592950472876
],
[
2.051610584389231,
5.795399817606054,
6.427237534044375
],
[
2.454259650333709,
1.8881739774978565,
5.591603975204958
],
[
6.347159943530755,
1.8671052438881186,
1.615937541002483
],
[
7.988202636082927,
4.14519537551872,
1.6741617620856755
],
[
4.151465895665435,
4.158182739924744,
5.650974354634153
],
[
0.39807683755567635,
3.5296056447150077,
6.352173403716602
],
[
4.205090114001173,
3.5097352134981965,
2.346233262160941
],
[
6.565434601735696,
3.4425155436137795,
4.107582885904041
],
[
2.377362585899033,
3.478625315996284,
0.10234811295687907
],
[
1.8205176557228882,
4.055971548026911,
3.9081812417105266
],
[
6.0264616327084415,
4.145078176969635,
7.9011589534812785
],
[
0.19971425991202132,
0.3817518037062704,
6.236236010602369
],
[
4.23969256244695,
0.35968908506453084,
2.468753091129651
],
[
7.960332032978383,
7.28984830572395,
1.7753011166008812
],
[
4.34421505260911,
7.344231422882677,
5.591716250249576
],
[
1.8489946896763179,
7.329014211532373,
3.9649425044121975
],
[
5.956915851325047,
7.216589568368623,
8.009605913771514
],
[
2.320411301791049,
0.3477537619542856,
0.05433859665516763
],
[
4.311171830959284,
1.9962982048325106,
4.197955659876895
],
[
0.2750874780494689,
1.9328073286969774,
0.18044301413035585
],
[
3.9267120780568607,
5.748761341791533,
3.842099250187485
],
[
8.057210926596719,
5.730708719419814,
7.841214044937846
],
[
8.079804444234439,
5.651649173951423,
3.738922863812614
],
[
4.180922583931032,
5.7070288305871655,
7.753814492606214
],
[
0.450054020690392,
1.9833187790909321,
4.257712565578182
],
[
4.212056276125019,
1.9065146709051957,
0.2846311684493785
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__isostatic__AFM__V_OIP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4849954437793657210423646
|
4849954437793657210423646503121265926149784697569323412434924014861308756573707557358725969990611683842403298111796639542613774286568297819617721764051266
| 2025-04-16T17:55:33
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,138.337253
|
[
[
-0.021885230108865537,
-0.45428256114064985,
0.11722302088092715
],
[
0.03641196297013084,
0.053944058316623224,
-0.022463471209838732
],
[
0.015347171880031632,
-0.13263267056777803,
0.04483952491219374
],
[
-0.06471260968703695,
-0.1577171243402316,
-0.0653823820605519
],
[
-0.021916340457117094,
0.4542817898097015,
0.11719088209141108
],
[
0.03635668425216319,
-0.05387206742810722,
-0.022441359722651672
],
[
0.015367483595005792,
0.13261030197027485,
0.044834896926503436
],
[
-0.064654759865908,
0.15769269886019938,
-0.06535281437419714
],
[
0.0475497247545052,
-0.000041908981528960084,
-0.020309915201945666
],
[
0.055830990926690936,
-0.00009770192012886399,
-0.1328563565428099
],
[
-0.06235362253655713,
0.0001000159129740213,
0.12475043960622387
],
[
-0.02914808231886593,
0.0000606780346063471,
0.015571114965379634
],
[
0.05048078235837113,
0.00014346755639975292,
-0.2892969281634631
],
[
-0.07398709301042741,
-0.00014063934292233844,
0.018893751580709394
],
[
0.06308484427562684,
0.000023139928451573053,
-0.256527704152242
],
[
0.12009802843587705,
0.12892565402983605,
0.10583534786927579
],
[
0.005347637465158532,
-0.19492947172447075,
0.1749203755923955
],
[
-0.05710960052879842,
0.021791127733162472,
-0.06512192931031366
],
[
-0.015206018316477039,
0.08709149160286937,
0.01643783384104911
],
[
0.01696670976132562,
0.10815448292075566,
-0.18398942777319927
],
[
-0.07384105435086637,
0.052894276895870194,
-0.05004292349000414
],
[
0.17083257867626708,
-0.14609830915438066,
0.06540629331995187
],
[
0.009678660740344623,
0.041898697116314935,
0.1557905967414801
],
[
-0.05700469951981795,
-0.02179704127043343,
-0.0651296426197975
],
[
-0.015171565534115807,
-0.0870945769266629,
0.01643423429662331
],
[
0.1201383947555092,
-0.12894030931785536,
0.1058291772216887
],
[
0.005299557836042487,
0.19491404510550303,
0.17491626182733747
],
[
0.17083900643417027,
0.14610576535354838,
0.06563872104573212
],
[
0.009662462790428521,
-0.0419082101980117,
0.1557800552185188
],
[
0.01696850953353852,
-0.10814239873589764,
-0.18400074062710892
],
[
-0.07385596674920183,
-0.05292101636874756,
-0.050257353493655385
],
[
-0.034866215749565756,
-0.00016635037453519738,
-0.1395286263566629
],
[
0.013190787658661154,
-0.0001802343316061412,
-0.11918271571045926
],
[
0.10194012657992767,
0.00015837995473521113,
-0.07331294976153825
],
[
-0.09489196148389464,
0.00016557904358681163,
0.1673857577782472
],
[
-0.19391517152734347,
0.00016969280864486904,
0.04404274004251124
],
[
0.12924575637341612,
0.0001930898474125707,
0.19036216406876247
],
[
-0.21928038976500946,
-0.0001758634562319552,
-0.05882118390326644
],
[
-0.036837480543323656,
-0.00017972011097388405,
-0.058064508242900006
]
] |
[
[
0.000036311365561453374,
0,
-0.000004789136909506586
],
[
0,
0.00004673376988994402,
0
],
[
-0.000004789136909506586,
0,
0.00004306440963727312
]
] | false
| null | null | null | null | null | 0.469673
| 0.173164
| null |
CO_6056966155535938957226650
|
6056966155535938957226650761872819659664676903864719263629946492064361168082661765341866349594352849206750855318573825743405969815999766884241858092245144
|
7177736194619172250400921029775990680843581901285537625594509740262438856301421674431424503344779890798920511776055096594841194311676543183710926397855015
|
[
[
7.831582966357027,
0,
0
],
[
0,
7.795463705716189,
0
],
[
0,
0,
7.831582966357027
]
] |
[
[
5.890249432930273,
0.06739066118914283,
1.944682341797917
],
[
1.954733082113621,
0.013785310926059573,
5.885362572148765
],
[
1.9602169053067406,
-0.0018433699160995902,
1.951236601414044
],
[
5.877476457870213,
-0.005114058054860992,
5.879518182875874
],
[
5.890248344340241,
3.830344582695664,
1.9446845503043135
],
[
1.9547332152505315,
3.883941747721856,
5.885364201118022
],
[
1.9602177041282032,
3.899576493434778,
1.9512371731196008
],
[
5.877470850456809,
3.902844195910941,
5.879517681654565
],
[
1.5455787965239811,
1.9488626367433635,
2.2515449390201265
],
[
5.460756596861251,
1.9488598069900382,
6.146961807279697
],
[
6.284713517128608,
5.846603657066776,
5.558974538548655
],
[
2.402635870872314,
5.846601996633007,
1.686949927261874
],
[
1.6735417246758288,
5.846598660174541,
6.27303142675468
],
[
2.245384576700875,
1.9488649675870116,
5.451049396763949
],
[
6.171664515198666,
1.94886479608681,
1.5144261691687466
],
[
7.753173486624346,
4.328726701855216,
1.6940698307893292
],
[
3.8434128548775686,
4.283919374294113,
5.57376134251585
],
[
0.0670471607228533,
3.5300556734015807,
6.1496434196032075
],
[
3.975885427785767,
3.5806440622785964,
2.2536131895972944
],
[
6.14673177802481,
3.580630295489692,
3.926103336301899
],
[
2.241036137248303,
3.5326524748848382,
0.06476750439509127
],
[
1.683898366622199,
4.299450915863035,
3.8583588122738064
],
[
5.582419509906392,
4.301094059293853,
7.827219333633501
],
[
0.06704778724949062,
0.36767635875217897,
6.149642362339508
],
[
3.9758798203723638,
0.31708871823967927,
2.253612664881236
],
[
7.753175460183253,
7.36447064967572,
1.6940697916314145
],
[
3.8434132699514656,
7.4092761998710985,
5.573761820242411
],
[
1.683899290748989,
7.393746084872034,
3.858358209241918
],
[
5.582419455085311,
7.392102645213595,
7.827215308199856
],
[
6.1467322244250395,
0.3171019237551967,
3.9261072051038846
],
[
2.2410360432693075,
0.3650793857687204,
0.06476508443595468
],
[
4.103511574375314,
1.94886940320586,
4.041979688482773
],
[
0.19292171112930948,
1.9488710480487021,
0.12256322399136997
],
[
3.63928923905233,
5.8465941466010545,
3.8470239038043603
],
[
7.65892091817188,
5.846592509553677,
7.683982328253873
],
[
7.800626700281509,
5.84659529253422,
3.748777149723223
],
[
3.75728004031829,
5.846592907122326,
7.584780410819411
],
[
0.12767963630120588,
1.9488711260033391,
4.1163970814510185
],
[
4.039506372771418,
1.9488688029551546,
0.19825144009598297
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__epitaxial__AFM__-2"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4892518080301246537304564
|
4892518080301246537304564374493967841664329648535669444951561913258490861187574880790136866351970080362670779955448966392664128727388245299375015431443494
| 2025-04-16T22:03:29
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.666768
|
[
[
0.004135619434928362,
0.0009718769949660681,
0.012492990260688163
],
[
0.0060004405578090204,
0.0069358078878848295,
-0.005542269974467874
],
[
0.003465332840781129,
-0.006738347165098072,
-0.0017167255807905917
],
[
0.0011657381733270248,
-0.00906082465068762,
-0.006128481495241057
],
[
0.00414307563409609,
-0.0009708485537015536,
0.012492733150372033
],
[
0.005995812572118706,
-0.0069342652259880575,
-0.005545612408577546
],
[
0.0034679039439424147,
0.006727805642136799,
-0.0017244388902744497
],
[
0.0011724230415463678,
0.009061595981636006,
-0.0061408227904152304
],
[
0.0025052829203569757,
-0.000014912398335458187,
-0.0006918838607020343
],
[
0.004878154027907727,
0.0000830466321095344,
0.008412649543727446
],
[
-0.00830826275537924,
-0.00009075994159339209,
0.010155600376763154
],
[
0.0028930052770788886,
0.000007713309483857684,
-0.0002504254479092461
],
[
-0.005917136815383357,
-0.000006427757903214736,
0.014577383593542636
],
[
0.0010078724392240705,
0.000011055743593529346,
0.012048189413785701
],
[
-0.0028680655764144153,
-0.000003856654741928842,
0.0015334059253909074
],
[
-0.009123559567822997,
0.00920326376582286,
0.00965166415715112
],
[
0.0020923637526544608,
0.002981194115510995,
-0.0001370397984965382
],
[
-0.007830037567380063,
-0.012082385085830805,
0.003160914226484879
],
[
-0.0013649986683266816,
-0.011324423873883724,
-0.00890424446816531
],
[
-0.0058338330729576955,
-0.004819018655198152,
-0.012234594392978929
],
[
0.0004869669387475484,
-0.002485742536331203,
-0.0016735310476809887
],
[
0.0025348506067117637,
0.0025286799591246775,
-0.00003496700299348817
],
[
0.0035152122421100752,
0.002943398899040092,
-0.0007584754325793389
],
[
-0.00779584189533496,
0.01207030090097276,
0.0031678562050203507
],
[
-0.0013855674936169686,
0.01131208257870955,
-0.008895502717416938
],
[
-0.009112503824229469,
-0.009201721103926088,
0.009651149936518862
],
[
0.0020563683083964584,
-0.002962939283065865,
-0.0001416677841868528
],
[
0.0025330508344988635,
-0.002520709539324691,
-0.000051936283857975074
],
[
0.003512384028632661,
-0.0029410849061949347,
-0.0007451056961406523
],
[
-0.005835632845170595,
0.004811048235398165,
-0.012240507930249887
],
[
0.0004895380419088343,
0.002485742536331203,
-0.0016467915748036154
],
[
-0.00446394930862457,
-0.0000017997722129001264,
0.001450359293281373
],
[
0.013738432632015048,
-0.0000069419785354719155,
-0.014075504256459629
],
[
0.00309509398555596,
0.000018254832445129852,
-0.00507098676500417
],
[
0.010113434284918066,
0.000007970419799986272,
-0.012305813950546548
],
[
-0.0009214833730048647,
0.000005142206322571789,
0.0007353355041277658
],
[
-0.014195060553459425,
0.00000925597138062922,
-0.006041835318705724
],
[
0.0063349410790923145,
-0.000007970419799986272,
0.008533748502624013
],
[
-0.006376850060621276,
2.571103161285895e-7,
0.004634670558533954
]
] |
[
[
0.000048644954716221916,
5.730689134266587e-10,
0.000006552469956120416
],
[
5.730689134266587e-10,
0.00004650798073805391,
0
],
[
0.000006552469956120416,
0,
0.00005517622112254555
]
] | false
| null | null | null | null | null | 0.019669
| 0.009625
| null |
CO_1056263200733042491170376
|
10562632007330424911703766299039865089276095306163152899285293741167386757367123459628879739691010392122985994369893729587538787373718414561015637197509746
|
3225089486242883035136507647492685373833357361738364403080709553695822899905079023762219335029948169646243391870169539276034282540635657504017847496240831
|
[
[
7.9914125094410435,
0,
0.049539707400465635
],
[
0,
7.648038964050528,
0
],
[
0.3812935182272974,
0,
7.98246195736998
]
] |
[
[
6.1067847424077515,
0.0206379884072435,
2.022020252828376
],
[
2.280583953596781,
0.02052681651286206,
6.014484607627042
],
[
2.101077275165419,
-0.0029985819327132185,
2.0072725553588877
],
[
6.272646521894728,
-0.02063525040929437,
6.021470465216389
],
[
6.106784188759782,
3.8033808435347085,
2.0220207042618488
],
[
2.2805838013471473,
3.8034934838525714,
6.0144842635390035
],
[
2.101077790094716,
3.827018629912861,
2.007273133118071
],
[
6.27264680561513,
3.844655443702182,
6.021468711353585
],
[
1.6480860088608207,
1.9120149340310886,
2.2840781867739803
],
[
5.868192994481699,
1.9120340923686934,
6.207509079861583
],
[
6.69385665969734,
5.736007426126848,
5.771972640020959
],
[
2.556177239482397,
5.736023670561608,
1.7724263132549427
],
[
2.061334629045345,
5.736025666699778,
6.370983888963377
],
[
2.4917333227016516,
1.9120135420879971,
5.523857484583146
],
[
6.3417122928124785,
1.9120103528557493,
1.473135766343418
],
[
7.9690763897539,
4.273199800615943,
1.7422760050706798
],
[
4.185443825251927,
4.143981279925333,
5.692141629237752
],
[
0.36988025741518205,
3.484725820164193,
6.303407440280879
],
[
4.208398853590169,
3.5509484610971005,
2.387168543267786
],
[
6.509082176854034,
3.580895979045101,
3.9982668408330393
],
[
2.337862989429991,
3.483644502175261,
0.10542265996410369
],
[
1.8727564631727491,
4.1889119486391815,
3.9270305950702777
],
[
6.039113778938053,
4.221652989299191,
8.038884400992234
],
[
0.3698869562670949,
0.33929065618175824,
6.303409029946917
],
[
4.208399594453257,
0.2730699807948644,
2.3871720112231345
],
[
7.969075836282454,
7.198856289863848,
1.7422742859185163
],
[
4.185437630350555,
7.328082565665968,
5.692141223750309
],
[
1.8727551517397534,
7.283147308128741,
3.9270297330700346
],
[
6.039115020496566,
7.250406083915796,
8.038886810698383
],
[
6.50908262659789,
0.2431198548655774,
3.9982662211733886
],
[
2.3378638102734697,
0.34037367968337956,
0.1054227847540832
],
[
4.427027101576994,
1.9120102610792817,
4.174101294357098
],
[
0.2752029705689867,
1.912008677935216,
0.1639479731788457
],
[
3.803459856019331,
5.736031624522131,
3.9272501700785045
],
[
8.1319100153736,
5.736028167608519,
7.841511526348292
],
[
8.08682879604169,
5.7360279687595055,
3.805230223947652
],
[
4.1691941464258955,
5.736029337758481,
7.7450006583147735
],
[
0.3508711416758553,
1.9120095727557749,
4.2547684801647945
],
[
4.210538491815214,
1.9120115535978666,
0.27997316075874357
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OOP__isostatic__AFM__V_OOP__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4878381277320579277483870
|
487838127732057927748387059650592978035396713247075066590692279070624975761862978591873264527566174374233118713416686054136757586437325628165787895397030
| 2025-04-16T17:12:08
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,137.703035
|
[
[
-0.005939762523202673,
0.0017218677871131637,
-0.004180613740250865
],
[
0.0031310894298139627,
-0.004541082403463147,
-0.011939688860379438
],
[
-0.0043819311177795495,
-0.001369626654016996,
-0.006346768153634231
],
[
-0.00028179290647693404,
-0.001620823432874628,
-0.005917651036015615
],
[
-0.0006887985369084911,
-0.0015442045586683082,
0.008726067019088197
],
[
0.005517330273803401,
-0.0007322501803342228,
0.00802595562827005
],
[
0.004032775308476925,
0.0028310416908918987,
0.005811978696086764
],
[
0.0030431577016979848,
0.0014688712360426315,
0.0019416971074031073
],
[
-0.0063205429013891146,
0.0007021682733471778,
0.003977753700825408
],
[
-0.001968950800912738,
0.01212352273641138,
-0.004868126725578712
],
[
0.002217062255976827,
-0.0054782495057518555,
0.012711791139713591
],
[
-0.0004519999357540603,
-0.00026842317003824737,
-0.003149344262259092
],
[
0.0041207070365929035,
-0.0016475629057520012,
0.0008258383354050293
],
[
0.007703796402160926,
0.0060294940235315515,
0.006688467763769127
],
[
0.0021399291611382504,
-0.002249201045492901,
-0.008757948698288144
],
[
-0.009661691459480135,
0.005213425880139408,
0.002074108920209331
],
[
0.0034797310184843293,
0.0019594377192159802,
0.005164574920074976
],
[
0.003113091707684961,
0.004129705897657404,
-0.00024579746221893155
],
[
-0.0002928486500704634,
0.0017799747185582248,
-0.002524309083750491
],
[
0.0007682456245922252,
-0.004839844590804568,
-0.008599825853869059
],
[
-0.001793087344680783,
-0.006233639614537652,
-0.014044651018524198
],
[
-0.0030364728334786417,
0.004973799065507564,
-0.009899004281266822
],
[
-0.0008515493670178883,
-0.00414307563409609,
-0.004156959591167035
],
[
0.001030755257359515,
0.00880422855519129,
-0.0049110641483721875
],
[
-0.0023286481331766347,
0.0009924458202563555,
0.0020345139315255285
],
[
-0.004309940229263545,
0.00193578357013215,
-0.0004764254157862763
],
[
-0.007720251462393156,
-0.0025078540235182615,
0.003831972151580497
],
[
0.004440552269856869,
0.0007242797605342365,
-0.00697951664162669
],
[
-0.002471858579260259,
0.004579391840566307,
0.0006453468934827596
],
[
-0.013045520330048502,
-0.0026556924552922005,
0.006984144627317004
],
[
0.004046402155231741,
-0.006193016184589334,
0.010421709553956245
],
[
0.008656904344049607,
-0.005150433852687904,
0.008695728001785023
],
[
-0.0003000477389220639,
-0.006987744171742805,
-0.005150948073320161
],
[
0.004262631931095885,
0.0034805023494327153,
0.013203128953835325
],
[
-0.0039756968182963785,
0.00413227700081869,
-0.0014012512229008127
],
[
-0.004159016473696063,
-0.003923246313806147,
-0.0004406870818444023
],
[
0.0007795584785018833,
0.005329896853345659,
0.002459260173769958
],
[
0.002454889298395772,
-0.00034169961013489535,
0.0037155011783742468
],
[
0.009041541376977977,
-0.010484958691723879,
-0.003948957345419005
]
] |
[
[
0.00005201173458260355,
0.0000010280856306874258,
-0.000002922651458475959
],
[
0.0000010280856306874258,
0.000044494216576272634,
-3.7822548286159476e-8
],
[
-0.000002922651458475959,
-3.7822548286159476e-8,
0.00005896191436464206
]
] | false
| null | null | null | null | null | 0.01547
| 0.008674
| null |
CO_3122587876663170691819079
|
3122587876663170691819079930743416718044786095864577785468505088738966702804858542936487618699690706621553855880777604633761804692137816525082514916231360
|
13336707130136479594912991391697212283293695622701784835893836051316624401015594156609700963109101031705661870165246761023648352552453978146040577721561964
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.011882662789467,
-0.023440683964956865,
1.9620098376233346
],
[
1.9781469176032478,
-0.0047985792103602135,
5.9922461999216745
],
[
2.0163992922199996,
-0.005998947333222725,
1.9993987243108406
],
[
5.94504473971918,
0.0005244396419766521,
6.014918048378381
],
[
6.014996995526541,
3.8099486423051774,
2.016590718476406
],
[
1.9756147991064024,
3.8420893079974476,
6.02694098221364
],
[
2.0217926634625143,
3.82399627776102,
1.9675348433859927
],
[
5.978296464998675,
3.8022496518610875,
5.958386320282209
],
[
1.6325999970036296,
1.9390987890711604,
2.252655429784693
],
[
5.451208007965819,
1.8794994659148117,
6.184588463808995
],
[
6.435249263344296,
5.76320804220645,
5.617098773737308
],
[
2.4632833523746247,
5.703180627958613,
1.7719739348752799
],
[
5.831385747604657,
5.790211561362941,
2.6188951259346616
],
[
1.674118565138556,
5.700440484648894,
6.414269124649833
],
[
2.191365487783367,
1.9616197531789683,
5.603117576629645
],
[
6.299692694591161,
1.8526251519890475,
1.5290959304465268
],
[
8.002743843192464,
4.137396737332994,
1.7306623362909361
],
[
3.876989798627347,
4.185760946174387,
5.7191869540789595
],
[
0.06844076834345851,
3.4926014954051032,
6.272355420501118
],
[
4.025245118851698,
3.503295482182403,
2.2280975044701306
],
[
6.249388704965474,
3.3672472447110446,
4.073511610366027
],
[
2.280686302399919,
3.474013591958522,
0.011791958086369575
],
[
1.7187834716111616,
4.057631634313868,
3.981377875056855
],
[
5.740419165847056,
4.154030454606013,
7.889287417361125
],
[
-0.1419233577730676,
0.41621024111211435,
6.123837726274499
],
[
4.161449247611891,
0.3670594262456654,
2.4236031044260895
],
[
7.911978093581883,
7.277151328434447,
1.7821614334234783
],
[
4.069596186635919,
7.3080497917548515,
5.617004938590664
],
[
1.7392366806459179,
7.343589856610022,
3.967890211502798
],
[
5.642228796165916,
7.159968695956384,
7.984293465528635
],
[
2.261607959668528,
0.32822682277824206,
0.02803420503356587
],
[
4.005631679238673,
1.9970579043070962,
4.143072830455828
],
[
0.21123396721742757,
1.9154526974167998,
0.1070919862862082
],
[
3.853466513289013,
5.743521386638555,
3.861433246699965
],
[
7.726878205639824,
5.7103474378978625,
7.8556233512626426
],
[
7.965607716839927,
5.6839724630646735,
3.815922145711274
],
[
3.851801279071041,
5.688383739576323,
7.769408438444678
],
[
0.21946181997913736,
1.9980413526880918,
4.181081618877309
],
[
4.147636972947573,
1.8917745048469172,
0.20840343345521095
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__doubly_charged_VO__V_OIP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4881740864223631328991738
|
4881740864223631328991738601959532132872256102949814577451549267871393827718059091727400446282271485096736796706621743790755346288532422729248997841650159
| 2025-04-16T17:33:31
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.093697
|
[
[
0.15346837636620664,
0.738514673186696,
-0.14366861666696548
],
[
-0.013927408714369564,
0.14826009269238982,
0.07916452344630882
],
[
-0.005159432713752405,
0.022561173129967593,
-0.03981687488662175
],
[
0.02755682657234609,
0.009755022504234812,
0.07101772596945834
],
[
0.15368743435554824,
-0.7393088869532171,
-0.14408205005530025
],
[
-0.013972917240324323,
-0.14831948517541554,
0.079248855629999
],
[
-0.00545202425350674,
-0.022878447260070277,
-0.04001690671256979
],
[
0.027525459113778405,
-0.010015475254473076,
0.07126943696894823
],
[
-0.009324619835035554,
-0.0019874627436739963,
0.037801901339121986
],
[
-0.010170769885414741,
-0.0036339972081614836,
-0.09659480310761429
],
[
-0.004359305409960235,
0.003666135997677557,
-0.3083236057776109
],
[
0.31873066004354783,
0.0022520292589703153,
0.17504970208140821
],
[
0.06964809931544134,
0.0017573490107389087,
-0.19233702840694616
],
[
-0.03021329035858668,
-0.0017943728962614256,
-0.03141656663806848
],
[
-0.007855491488676794,
0.0017519496941002083,
-0.052775234819502664
],
[
-0.22871093905028997,
0.548231699095301,
0.1583799547352111
],
[
0.06027822806476716,
0.16192987686999855,
-0.14337114003120469
],
[
-0.11298352887828284,
0.06174735641112592,
-0.0594503328468331
],
[
0.031090293646901294,
0.45115327148304885,
0.1282509965603146
],
[
-0.08987059700990328,
0.48905955961051895,
-0.5996504198869091
],
[
-0.012338724071011008,
0.055186929584788824,
-0.009554219347338385
],
[
0.10318993982662873,
0.3075417333062639,
0.05361161467786896
],
[
-0.0605510221101796,
0.3289790772444334,
0.7286652911964419
],
[
-0.11333731267327578,
-0.06162420056970033,
-0.05940276743834932
],
[
0.029804227845626093,
-0.45130933744493884,
0.12823479861039852
],
[
-0.22751589030092428,
-0.5487736876417,
0.15834884438695956
],
[
0.06048648742083131,
-0.16206614533754668,
-0.1434960956448432
],
[
0.1031788840830352,
-0.3075931553694896,
0.054272131080003304
],
[
-0.06065695156042456,
-0.3290227859981753,
0.728181666691804
],
[
-0.08997652646014827,
-0.48896854255860944,
-0.5992053619296906
],
[
-0.012317383914772334,
-0.05500926635634396,
-0.010207793770937258
],
[
-0.08352100064279164,
0.000021083045922544333,
0.037309277973419624
],
[
0.013877272202724488,
0.00008098974958050568,
-0.03511201321178469
],
[
-0.6836108220599646,
-0.00011621386289012243,
0.49243104718591324
],
[
0.26942821426399405,
-0.000025196810980601766,
-0.3080739516606501
],
[
0.8391929023350644,
0.00003933787836767419,
0.38641726475724414
],
[
-0.3853705686602847,
-0.000027767914141887662,
-0.48157507830801577
],
[
0.0457473814384438,
0.000007970419799986272,
-0.006650415436982095
],
[
-0.04569415960300518,
-0.000022625707819315873,
-0.06287504225766591
]
] |
[
[
-2.2120460058269028e-7,
-5.7306891342665875e-9,
-0.000002575944765852831
],
[
-5.7306891342665875e-9,
0.000024626490416683802,
4.011482393986611e-9
],
[
-0.000002575944765852831,
4.011482393986611e-9,
0.0000037140596279181747
]
] | false
| null | null | null | null | null | 0.923885
| 0.336198
| null |
CO_1019572763539047773030760
|
10195727635390477730307606562161788966331043748629506770651057127997032992781136672934042379019734142394217919663557858370100595849999379551519411199845163
|
5540502447186239409836500802660501450633837051107441281050404004023542063032591795492496194461072899244239704561319921815423012138551793603278008537826535
|
[
[
7.671754515763591,
0,
0
],
[
0.00016877859934679899,
8.03051644393876,
0.0000920610541891631
],
[
0,
0,
7.671754515763591
]
] |
[
[
5.7578320977480715,
0.02379341640883505,
1.9123828022768512
],
[
1.9156802263996788,
0.0033271473594375994,
5.7573315371586515
],
[
1.9181271244966989,
0.004041301186797073,
1.9150931448025368
],
[
5.755705821514468,
0.0035534954959264573,
5.755898264216077
],
[
5.757916529801759,
3.991442689518258,
1.912424527859905
],
[
1.9157661636862007,
4.01193370058882,
5.757373532806337
],
[
1.9182108836772143,
4.011219747524371,
1.9151454732753865
],
[
5.7557917109578725,
4.011708781884257,
5.755941865758931
],
[
1.523976595386262,
2.007203557857293,
2.20990398959989
],
[
5.359647912135061,
2.0071771615497416,
6.042532236126391
],
[
6.147538178439265,
6.023331468696519,
5.453568683254855
],
[
2.320445731123476,
6.023309882668317,
1.6324287581458186
],
[
1.6281411987437129,
6.023121366294796,
6.145726893561823
],
[
2.2087168008160876,
2.007391471942081,
5.35881712926946
],
[
6.043606222201909,
2.0074690627919622,
1.5243871871253298
],
[
7.617633976401418,
4.42182931248842,
1.6443465058644795
],
[
3.790783777769235,
4.414397406801245,
5.470483473251087
],
[
0.045190158093658034,
3.624444667030252,
6.029881571869593
],
[
3.8834990820850677,
3.63521034525293,
2.1986473602221555
],
[
6.0282999079652,
3.635940078282191,
3.868169246767073
],
[
2.195872978004088,
3.6243715090254476,
0.04700101860196915
],
[
1.641552069494835,
4.417721012702931,
3.7902851746273507
],
[
5.475011115702855,
4.416724297123975,
7.644041682806273
],
[
0.04520100185366832,
0.39087160754250133,
6.029867540783472
],
[
3.883496899237165,
0.38010238786207107,
2.198634233025251
],
[
7.617633225821184,
7.623874789271727,
1.644358871323212
],
[
3.7907723845386494,
7.6313171667523445,
5.4704953034257295
],
[
1.6415976223234563,
7.628004948122976,
3.7902149867195685
],
[
5.475052997247231,
7.628999222424933,
7.64394251081918
],
[
6.02825367381311,
0.3793677562177796,
3.8682681334140288
],
[
2.195828097038912,
0.39093641381020394,
0.04707748511372468
],
[
4.014381224475443,
2.007587408512797,
3.939433538139479
],
[
0.18112863494379527,
2.007588524754582,
0.10086101645873832
],
[
3.634802345074042,
6.022928971181832,
3.7510734921480187
],
[
7.501236983722393,
6.022929509226434,
7.559820503129771
],
[
7.597007891506955,
6.022941354238188,
3.6667949267212574
],
[
3.722748301073203,
6.022940639522225,
7.475122177640319
],
[
0.10473031888381745,
2.0075752262193514,
4.017153336510907
],
[
3.936486448351242,
2.0075761738202917,
0.17943593927357776
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4880268697999761786764854
|
4880268697999761786764854599506156966610298271903599941150959578103307443992822044385914525616497528044958347736357654987309021230485925779569620189572986
| 2025-04-16T18:31:36
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,111.033891
|
[
[
-0.0006615448433988606,
-0.009935513946157083,
0.0026826890384857023
],
[
0.0015159224238941635,
-0.0004702547681991901,
0.0011320567219141793
],
[
-0.002442033782589343,
-0.0015562887435263519,
0.0016462773541713583
],
[
-0.0005270761480636084,
-0.0025898722143632815,
-0.0023890690574668535
],
[
-0.0009939884821531268,
0.009490455988938495,
0.0016624753040874595
],
[
-0.002448204430176429,
0.001271924733888132,
0.0018301112302033
],
[
-0.0003735812893348405,
0.0018319110024161997,
0.001270639182307489
],
[
-0.0004237178009799154,
-0.0011891352120947263,
-0.0016745594889455032
],
[
0.007551072874380544,
0.00004910807038056058,
-0.0019861771920933534
],
[
0.0002475972344318316,
-0.0003195881229478367,
-0.001027669933565972
],
[
-0.0035720336219744932,
0.0009333104475467797,
0.00128503736001069
],
[
-0.007632576844593306,
0.0006589737402375748,
0.000560500489160325
],
[
0.007764474436767273,
0.001730352427545407,
-0.004858356533565827
],
[
0.0018799906315322464,
-0.000405205858218657,
0.0037255284807032616
],
[
0.00257007472002138,
0.00043451643425731617,
-0.004250547746237841
],
[
0.0008816312740049332,
-0.0026706048536276586,
-0.002890177063601474
],
[
-0.0007954993181018558,
0.0030678402920463295,
0.0002627667430834184
],
[
-0.0016725026064164743,
-0.0022296606614671277,
0.0022833967175380026
],
[
0.0024800861093763737,
0.002325562809383092,
0.002038370586267457
],
[
0.0031354603051881483,
-0.0008191534671856861,
-0.001112773448204535
],
[
-0.0015622022807973096,
-0.000831751872675987,
0.006764572417343189
],
[
-0.0015583456260553805,
0.0017969439994227118,
-0.003502613836619774
],
[
-0.002781933620511338,
-0.003347319205678106,
0.0023903546090474964
],
[
-0.000006170647587086146,
-0.0005831261969796409,
0.0009500226180951379
],
[
0.002196236320370411,
-0.0012991784273977626,
-0.00006376335839989018
],
[
0.0010837199824820045,
0.0022787687318476884,
-0.006005325653815464
],
[
-0.0018799906315322464,
-0.0028459540892273568,
0.00007044822661923351
],
[
-0.0017707187471775955,
0.0015624593911134383,
-0.0025258517456472626
],
[
-0.0057006499292030855,
0.0027197129240082193,
0.0018838472862741746
],
[
0.007567013713980515,
0.002692459230498589,
0.0010963183879723055
],
[
-0.0012019907279011556,
-0.00028590667153499146,
0.006339054844150374
],
[
-0.00019154718551579912,
0.00097881897350154,
-0.0031357174155042774
],
[
-0.00103898278747563,
0.0018347392158936141,
-0.0004476290603798743
],
[
0.002848782302704771,
-0.0032802134131685442,
-0.003430365837787641
],
[
-0.0007893286705147696,
-0.0019147005242096057,
0.0016118245718101272
],
[
-0.006699780617678785,
0.0009142842841532641,
-0.0014506164035975016
],
[
0.0030254170898851122,
-0.0037694943447612508,
0.0007448485858245237
],
[
0.0007579612119470818,
0.004838301928907797,
-0.001735494633867979
],
[
0.0012194742293978997,
-0.0010675220325659035,
0.0002560818748640751
]
] |
[
[
-0.0000619636493331709,
1.4326722835666467e-8,
9.025835386469875e-7
],
[
1.4326722835666467e-8,
-0.000060844445745248636,
-7.381127604935363e-7
],
[
9.025835386469875e-7,
-7.381127604935363e-7,
-0.00006252296459267532
]
] | false
| null | null | null | null | null | 0.010313
| 0.004625
| null |
CO_4356255012235278476502850
|
4356255012235278476502850170273740083338563801826735074518937104803923947048891517256284045831684908358423301555868273886560854536989560406142794152029050
|
4705411912594362069614231624126978396480450866470287967155512560827576725947232269782026840108103760627114344891852268348619190059967146047488484430578315
|
[
[
7.692103412665439,
0,
-0.14312095971184532
],
[
0,
7.5207398553563145,
0
],
[
0.1763719830884295,
0,
7.691411003571526
]
] |
[
[
5.829581011617908,
-0.03833858085100786,
1.816855097787418
],
[
2.043943897239234,
0.018250165766301122,
5.723130872121851
],
[
1.9684999759405513,
-0.01003341904103086,
1.880075060249992
],
[
5.88725182708508,
-0.0028764122480389974,
5.68205647674027
],
[
5.830540225374675,
3.798329508364894,
1.81908673227602
],
[
2.051076810129272,
3.73698662381764,
5.734303890501996
],
[
1.9689102665039702,
3.767316015321905,
1.8857798737582174
],
[
5.888468492731726,
3.7683777632917255,
5.677033820234241
],
[
1.5769633494524435,
1.8793007880579837,
2.2048225028949044
],
[
5.424177745718815,
1.9360328649354561,
5.92423986580479
],
[
6.334984708591368,
5.588465028919182,
5.381944047683279
],
[
2.4033686910816403,
5.638016085281304,
1.5835316782464242
],
[
1.7248288796159317,
5.693381237607105,
6.067084323672975
],
[
2.3077203272712357,
1.8269323873386463,
5.249677166970402
],
[
6.105593055851995,
1.8795965561942751,
1.3704225258846503
],
[
7.656041938206358,
4.212402522619336,
1.5598500494384302
],
[
4.017468123819232,
4.15132702293616,
5.426738164245706
],
[
0.06918950459046107,
3.3721696047385743,
6.027292908164281
],
[
3.986231790114555,
3.4893562765375052,
2.159052488637904
],
[
6.14950050232151,
3.5007494453443844,
3.6589226199679246
],
[
2.169692635657306,
3.40676417327109,
0.011526039514920872
],
[
1.8188937851332174,
4.119600638962282,
3.763453699550748
],
[
5.647497663951557,
4.203723543701817,
7.691643996039538
],
[
0.17934386365256044,
0.3812212267686092,
6.006986670416052
],
[
3.9843915542260064,
0.2644850773699736,
2.1587504627074736
],
[
7.656102762626906,
7.074190624322935,
1.5563008718751148
],
[
3.905515128423944,
7.156910023632143,
5.433221450019031
],
[
1.8007362661692583,
7.1333983257008144,
3.7403761540848484
],
[
5.658631852869316,
7.105461251461578,
7.671082729935971
],
[
6.132987256357195,
0.2245455641466959,
3.674626664264265
],
[
2.1881641402679888,
0.37182856724251484,
0.019866161539207325
],
[
4.094324226208279,
1.8811540036487013,
3.871307762887592
],
[
0.17940775437924603,
1.8765287937620965,
0.10069979217120857
],
[
3.7539726020177104,
5.64773206141378,
3.67581219494068
],
[
7.692796257828952,
5.639679214172177,
7.422577945312543
],
[
7.752754486297521,
5.628204686001543,
3.6058090166512957
],
[
3.8604271074043184,
5.6520761986897705,
7.394485113380184
],
[
0.1604380463092016,
1.8689552733544352,
3.9965348680913797
],
[
3.985373688277117,
1.8905631862402579,
0.12891161890036995
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__V_OOP__isostatic__AFM__V_OOP__-3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4889026329252577519976147
|
4889026329252577519976147016692615529519283069871878299538548242819296691689089047581409426487891113969887794647696753748730434832813711924652054448051532
| 2025-04-16T16:57:33
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,553.312434
|
[
[
0.000021083045922544333,
-0.0000066848682193433255,
0.0000146552880193296
],
[
-0.000021083045922544333,
0.0000066848682193433255,
-0.0000146552880193296
],
[
-0.000011827074541915115,
-0.000016712170548358315,
0.00006582024092891891
],
[
0.000011827074541915115,
0.000016712170548358315,
-0.00006582024092891891
],
[
0.0000012855515806429473,
5.14220632257179e-7,
0.00002288281813544446
],
[
-0.0000012855515806429473,
-5.14220632257179e-7,
-0.00002288281813544446
],
[
-0.000005399316638700379,
0.000018769053077387032,
0.00007584754325793388
],
[
0.000005399316638700379,
-0.000018769053077387032,
-0.00007584754325793388
],
[
-0.03741289343081944,
-0.0000781615361030912,
0.0016881863357003184
],
[
-0.03741752141650975,
-0.0000781615361030912,
0.0017154400292099488
],
[
0.03741289343081944,
0.0000781615361030912,
-0.0016881863357003184
],
[
0.03741752141650975,
0.0000781615361030912,
-0.0017154400292099488
],
[
-0.0016982136380293336,
0.000035224113309616756,
0.037405180121335584
],
[
-0.0016938427626551472,
0.000034195672045102396,
0.037430119822000056
],
[
0.0016982136380293336,
-0.000035224113309616756,
-0.037405180121335584
],
[
0.0016938427626551472,
-0.000034195672045102396,
-0.037430119822000056
],
[
-0.04453664895979426,
-0.01897911220566409,
0.07090819697478755
],
[
-0.04453613473916201,
-0.0189801406469286,
0.07094264975714878
],
[
0.04453664895979426,
0.01897911220566409,
-0.07090819697478755
],
[
0.04453613473916201,
0.0189801406469286,
-0.07094264975714878
],
[
-0.07093519355798107,
0.0189801406469286,
0.04453484918758136
],
[
-0.07091822427711658,
0.018967542241438304,
0.04447957046961372
],
[
0.07093519355798107,
-0.0189801406469286,
-0.04453484918758136
],
[
0.07091822427711658,
-0.018967542241438304,
-0.04447957046961372
],
[
0.0445603031088781,
-0.018964971138277015,
-0.07091205362952949
],
[
0.044545647820858764,
-0.018961628704167347,
-0.07093365089608429
],
[
-0.0445603031088781,
0.018964971138277015,
0.07091205362952949
],
[
-0.044545647820858764,
0.018961628704167347,
0.07093365089608429
],
[
0.07093673621987784,
0.018969599123967333,
-0.044573672845316784
],
[
0.07091565317395528,
0.018958029159741544,
-0.04452765009872976
],
[
-0.07093673621987784,
-0.018969599123967333,
0.044573672845316784
],
[
-0.07091565317395528,
-0.018958029159741544,
0.04452765009872976
],
[
0.006107655559634643,
-0.00004602274658701752,
0.011287142878045076
],
[
0.006084258520866941,
-0.00006222069650311866,
0.011283286223303149
],
[
-0.006107655559634643,
0.00004602274658701752,
-0.011287142878045076
],
[
-0.006084258520866941,
0.00006222069650311866,
-0.011283286223303149
],
[
-0.011272744700341876,
0.00004576563627088892,
-0.006104827346157228
],
[
-0.011291513753419264,
0.00004910807038056058,
-0.0061061128977378705
],
[
0.011272744700341876,
-0.00004576563627088892,
0.006104827346157228
],
[
0.011291513753419264,
-0.00004910807038056058,
0.0061061128977378705
]
] |
[
[
-0.00002017775644175265,
-5.730689134266587e-10,
-0.000004877962591087719
],
[
-5.730689134266587e-10,
-0.000002310040790022861,
0
],
[
-0.000004877962591087719,
0,
-0.00002017832951066608
]
] | false
| null | null | null | null | null | 0.085899
| 0.044415
| null |
CO_1047865200999413413552123
|
10478652009994134135521230334383134754440707895171449968076524425690441877379559892386343187313698503771581413154199709821305588917073152146336775336693457
|
1275252124269740627681525364741185783651854535908013225876223233843405126741068641657831587982554472406211744921341645921615793954618317482975924874315868
|
[
[
7.671754606,
0,
0
],
[
0.00000734,
8.00831045,
1.17e-7
],
[
0,
0,
7.671754606
]
] |
[
[
5.753815647630102,
3.1232410755e-7,
1.917937753904716
],
[
1.917938958369898,
-3.1232410755e-7,
5.753816852095285
],
[
1.9179387895919353,
3.843989016e-7,
1.9179367258895994
],
[
5.753815816408064,
-3.843989016e-7,
5.753817880110401
],
[
5.753819509423233,
4.004154736493063,
1.917937950496287
],
[
1.917942436576767,
4.004155713506938,
5.753816772503714
],
[
1.9179425976829383,
4.004154976742376,
1.9179368841224003
],
[
5.753819348317061,
4.004155473257624,
5.753817838877601
],
[
1.5378763086805731,
2.0020550691060834,
2.204443294792755
],
[
5.3737516246961015,
2.0020550370728416,
6.040318633823576
],
[
6.1338860899529495,
6.006255380893917,
5.467311880840768
],
[
2.298010773937421,
6.006255412927159,
1.6314365418099468
],
[
5.467316730382827,
6.006235272026376,
2.2980028173159908
],
[
1.631438721581742,
6.006235640408657,
6.133880726384611
],
[
2.204444993136289,
2.002075177973623,
5.373751453050487
],
[
6.040323224418258,
2.0020748095913423,
1.5378735439818685
],
[
7.625064135647801,
4.382703839591892,
1.5976690677109529
],
[
3.7891869400528138,
4.38270432809883,
5.4335442302914245
],
[
0.0466973500467025,
3.6256063701587937,
6.0740856552890445
],
[
3.8825750059469666,
3.625605881651856,
2.2382104927085718
],
[
6.074091173185113,
3.625605921693408,
3.8825733853022686
],
[
2.2382128498426894,
3.6256069467571463,
0.04669823806532755
],
[
1.5976708878909867,
4.382704288057278,
3.7891813376977286
],
[
5.4335490961570905,
4.38270326299354,
7.625056484934668
],
[
0.04669813312604446,
0.3785524345559775,
6.0740887993000765
],
[
3.882576448796515,
0.37855119326785774,
2.2382119335900708
],
[
7.625063352569311,
7.629758704158721,
1.5976659236999342
],
[
3.789185497204117,
7.62975994544684,
5.43354278940994
],
[
1.5976715701186976,
7.6297603218374315,
3.789176176015266
],
[
5.433550254033807,
7.629759537023007,
7.625051768213977
],
[
6.074090490958253,
0.3785508168772666,
3.8825785469847447
],
[
2.238211691966824,
0.37855160169169066,
0.04670295478603327
],
[
4.022980735550553,
2.0020759387631157,
3.9507048179793296
],
[
0.18710546556704277,
2.002077596483379,
0.11482748429233575
],
[
3.6487812104494473,
6.006234511236884,
3.7210499050206702
],
[
7.4846564804329585,
6.006232853516621,
7.556927238707665
],
[
7.556931351761173,
6.006234791527749,
3.64877447365615
],
[
3.7210548236080423,
6.0062344151371585,
7.484652183259139
],
[
0.11483059423882802,
2.00207565847225,
4.022980249343851
],
[
3.950707122391958,
2.0020760348628412,
0.18710253974086188
]
] |
[
true,
true,
true
] |
La8Mn8O24
|
LaMnO3
|
A3BC
|
[
"La",
"Mn",
"O"
] |
[
0.2,
0.2,
0.6
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 40
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__stoichiometric__epitaxial__AFM__-4"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4911335731086854015354588
|
4911335731086854015354588429059175668351284752370150811716641581461189328605578549134330842187829096939161796456580945192714927934610115067521211661231823
| 2025-04-16T18:14:37
|
DS_t8goqf2uglhj_0
| 1
|
Quantum ESPRESSO
|
DFT-PBE+U
| -44,125.447343
|
[
[
0.0009217404833209931,
-0.002886063298543417,
0.0008294378798308295
],
[
0.0005623002613732252,
0.0039780108111415365,
0.0009428235292435375
],
[
0.0035779471592454503,
-0.003526525096019733,
0.000760275204792239
],
[
0.0025042544790924615,
-0.007911027316960568,
0.0008667188756694751
],
[
0.0013868530451976115,
0.0021653830824349806,
0.001288894014752619
],
[
0.0033051531138330176,
-0.0010392398977917586,
0.0011325709425464366
],
[
0.00368927592612913,
0.002598613965111654,
0.00010850055340626476
],
[
-0.0013688553230686103,
0.0006610306227666035,
-0.0015562887435263519
],
[
0.0011094310140948634,
0.0009798474147660545,
0.0031945956778977242
],
[
0.003027473972414141,
0.0044166410104569094,
-0.0031015217434591747
],
[
-0.004641612537069426,
0.004596361121430794,
0.0007420203723471092
],
[
-0.006445498515027608,
0.0017812602701388677,
-0.0009821614076112118
],
[
0.003052413673078614,
-0.0013554855866299235,
0.0038486843221288555
],
[
-0.002644379601382543,
0.00006247780681924724,
0.0008613195590307747
],
[
-0.0027914467022080954,
0.0006785141242633476,
-0.00442563987152141
],
[
-0.000055278717967646735,
0.0019152147448418628,
0.0015352056976038076
],
[
-0.0034241951902005546,
-0.0007957564284179844,
0.003452477324974699
],
[
0.0004892809315927057,
0.0020831077812738315,
-0.0012914651179139047
],
[
-0.002046855226699701,
-0.0001246985033223659,
-0.0085705152778304
],
[
-0.001422077158507228,
-0.006489721489401727,
-0.002012916664970727
],
[
-0.0008520635876501455,
0.002342789200563707,
-0.0003478702577219815
],
[
-0.00029207731912207763,
-0.0027582794714275075,
0.005660026499254768
],
[
-0.0006296631641989156,
0.0016341931693133146,
-0.0012768098298945752
],
[
-0.002288796034176703,
-0.001826254575461371,
0.0033452623231490777
],
[
-0.0002316563948318591,
-0.004757312179327291,
-0.000863633551875932
],
[
-0.0003095608206188217,
-0.00007353355041277658,
-0.003553778789529363
],
[
-0.0019550668438417943,
-0.0020278290633061846,
-0.00038489414324449845
],
[
-0.004653182501295212,
0.0028210143885628834,
0.003951014227948035
],
[
-0.0052753894663263995,
-0.0002877064437478916,
-0.0018761339767903173
],
[
0.006361937662285817,
0.0032120791793944685,
0.0034380791472714976
],
[
0.005155833169326604,
0.00009590214791596386,
0.0017349804132357216
],
[
0.0005273332583797369,
0.0014819838621651896,
0.00297656612982068
],
[
-0.0006458611141150167,
0.00032601588085105147,
-0.0040793122756962
],
[
0.002631781195892242,
-0.000297476635760778,
0.002530736841653706
],
[
-0.00396644084691575,
-0.00010644367087723603,
-0.007026053608845964
],
[
-0.0017846027042485396,
-0.000059392483025704154,
-0.003678991513483986
],
[
0.007428431253587208,
-0.0004273173454057157,
0.005244536228390968
],
[
-0.003777978985193493,
-0.00034169961013489535,
-0.005246593110919996
],
[
0.0057716123764545765,
-0.0007384208279213089,
0.0018290827889387855
]
] |
[
[
0.000028229947744310633,
0.0000013306660169767016,
-0.000006584561815272308
],
[
0.0000013306660169767016,
0.000017667141532030462,
-6.418371830378577e-8
],
[
-0.000006584561815272308,
-6.418371830378577e-8,
0.00003119672550912044
]
] | false
| null | null | null | null | null | 0.009103
| 0.004952
| null |
CO_1036337696883747831343122
|
10363376968837478313431226481507873951758142894646333752118183125300902093573611505759322452716427064471764509424541737968227641445079837505112746041303051
|
11881065098966965945108446642017380880201573841522840033765461103817369197124669514458654844182335559445758073262051157100141926644838536864424384200074852
|
[
[
7.991410887773256,
0,
0
],
[
0,
7.633987044406709,
0
],
[
0,
0,
7.991410887773256
]
] |
[
[
6.017856394264885,
0.009509703465139704,
1.9914800192793245
],
[
1.9852228883995942,
0.021861830398419713,
6.010131377059055
],
[
2.0073462144043748,
-0.002370788114549814,
1.995584743550542
],
[
5.981074758907918,
-0.008326160649723064,
6.001942554348122
],
[
6.01807022843742,
3.794843989735192,
1.9843750636356885
],
[
1.9841219037301745,
3.8031599055743017,
6.000071964844565
],
[
2.009754729749019,
3.825163728131747,
1.9942694292411127
],
[
5.984681682212115,
3.8342544707539026,
5.986173103243278
],
[
1.527934602633494,
1.9239721658864615,
2.3087018714632945
],
[
5.50242885216266,
2.0033091396441622,
6.20683532903469
],
[
6.4587714778335705,
5.638062176456743,
5.7163117882869345
],
[
2.5067217051385318,
5.713186739065303,
1.7237042627794172
],
[
1.6861641066752162,
5.706934541845868,
6.388564200121959
],
[
2.249883129433616,
1.930837372265561,
5.498078487903575
],
[
6.313232294324578,
1.9066645660410844,
1.4015011164553606
],
[
7.875949832503539,
4.28267999214766,
1.7518060831405045
],
[
3.9233687988040926,
4.2034544135289105,
5.7201604357876645
],
[
0.04484465727770462,
3.4237738499120844,
6.251246827868044
],
[
4.121841897313474,
3.507697094066454,
2.319105809383978
],
[
6.303684156595866,
3.5396277716770936,
3.937686370378845
],
[
2.284093512354619,
3.4432851756995317,
0.10294954255560027
],
[
1.7623174975462172,
4.224205506446356,
3.900128936844305
],
[
5.678501906082449,
4.2398271707889235,
8.036837687368491
],
[
0.06929473850233685,
0.3531486758115159,
6.2674118298376005
],
[
4.121880791510264,
0.29595144775058607,
2.36651041924265
],
[
7.87761954191161,
7.1640080293512565,
1.7341109976939109
],
[
3.8990534767412615,
7.2992676225230175,
5.726368938932143
],
[
1.743447259145755,
7.248361441041591,
3.9013728319146304
],
[
5.656156227061127,
7.1920872307202135,
8.090960244824327
],
[
6.338822925693934,
0.2513020896847419,
3.910022151686561
],
[
2.294075567711715,
0.3649759585015059,
0.10975221509099549
],
[
4.1764770718121165,
1.9186802707993045,
4.119071994385663
],
[
0.2337704971135716,
1.903241585492204,
0.12557264340589155
],
[
3.6837378085073835,
5.747940968928108,
3.9205907526285872
],
[
7.7651532359064435,
5.721216128468674,
7.856135408906687
],
[
7.936156722561479,
5.7220931972402065,
3.8344208634195645
],
[
3.8199631224978403,
5.727840635236264,
7.768086155624954
],
[
0.10688436143993295,
1.8959711976167355,
4.183867552575362
],
[
4.180799354253342,
1.9145776516518345,
0.2110822982301885
]
] |
[
true,
true,
true
] |
La8Mn8O23
|
La8Mn8O23
|
A23B8C8
|
[
"La",
"Mn",
"O"
] |
[
0.20512820512820512,
0.20512820512820512,
0.5897435897435898
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
57,
57,
57,
57,
57,
57,
57,
57
] | 39
| 3
| 3
|
[
1,
1,
1
] |
[
"paper_LMO_VO__singly_charged_VO__V_OOP__epitaxial__AFM__no_strain"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|