elements
listlengths 1
9
| nsites
int32 1
444
| chemical_formula_anonymous
stringlengths 1
18
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 2
34
| nelements
int8 1
9
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 4
13
⌀ | cartesian_site_positions
listlengths 1
444
| species
stringlengths 138
1.25k
| species_at_sites
listlengths 1
444
| last_modified
stringlengths 19
19
| elements_ratios
listlengths 1
9
| stress_tensor
listlengths 0
3
| energy
float64 -2,749.01
5.19k
| magnetic_moments
listlengths 0
444
| forces
listlengths 0
444
| total_magnetization
float64 -340.3
383
⌀ | dos_ef
float64 -14.23
392
⌀ | functional
stringclasses 1
value | cross_compatibility
bool 1
class | entalpic_fingerprint
stringlengths 37
62
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Al",
"Ga",
"Sn"
] | 8
|
A2BC
|
AlGaSn2
|
Al2 Ga2 Sn4
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.65842728,
0,
0
],
[
0,
5.65842728,
0
],
[
2.82921364,
2.82921364,
7.35617795
]
] |
agm002787462
|
[
[
4.246201299862332,
1.41460682,
1.8390444875
],
[
1.412225980137667,
4.243820459999999,
1.8390444875
],
[
4.24382046,
4.241439620137667,
5.5171334625
],
[
7.0730341,
7.075414939862333,
5.5171334625
],
[
0,
0,
0
],
[
5.65842728,
2.82921364,
3.678088975
],
[
2.82921364,
2.82921364,
0
],
[
2.82921364,
5.65842728,
3.678088975
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Sn",
"Sn",
"Sn",
"Sn",
"Ga",
"Ga",
"Al",
"Al"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.4782753,
0,
0
],
[
0,
2.4782753,
0
],
[
0,
0,
-0.77556205
]
] | -27.904804
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00658979,
0,
0
],
[
0.00658979,
0,
0
],
[
0,
0.00658979,
0
],
[
0,
-0.00658979,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 3.642092
|
pbe
| true
|
57dfa683052c9542933a615e8dad3c65_122_Al2Ga2Sn4
|
[
"Li",
"Mn",
"O",
"Si"
] | 132
|
A12B5C4D
|
Li5MnO12Si4
|
Li30 Mn6 O72 Si24
| 4
|
[
1,
1,
1
] | 3
|
[
[
10.34002742,
5.96313988,
4.10613299
],
[
-10.34328872,
5.98003308,
4.09255201
],
[
0.01336548,
-11.94263683,
4.0988621
]
] |
mp-774496
|
[
[
-8.287346011066553,
-4.890151111315899,
6.9219939184845165
],
[
-8.290872383896092,
4.898195652204573,
5.379753150776461
],
[
-5.150603564076974,
2.576025183407686,
3.9216899751367804
],
[
-5.121310543507774,
-2.5606015865813307,
8.38069997100903
],
[
-4.278540049367259,
-3.7642504903000082,
6.089923669346193
],
[
-4.306649149742376,
3.7491569801181464,
6.18723614505227
],
[
-1.7330395301653603,
-0.8796242771017498,
7.156819604625872
],
[
-1.737407771277754,
0.8867030028519948,
5.132064176207326
],
[
-1.1199795183853416,
-5.587479640861746,
6.19480070177133
],
[
-1.0754995882639753,
5.616729613514637,
6.096396213744323
],
[
0.011466423441148956,
0.006248020424914313,
9.387492611710385
],
[
0.0013565809274002003,
-0.005324813644135799,
0.0035930205940553996
],
[
0.0019461365230522781,
0.007734681727586427,
2.9222243381770316
],
[
-0.07431789355743319,
-9.636243323875266,
5.37406363990113
],
[
-0.09776158849534651,
9.629843755488814,
6.920113401717123
],
[
0.10022391274818347,
-1.9384597658978444,
5.149806431148282
],
[
0.11937964556190205,
1.9630436252685115,
7.178005898609041
],
[
0.34672828043001097,
5.732990482247684,
8.382921604270171
],
[
0.3545950777664657,
-5.7302116187298875,
3.9275332387798256
],
[
1.6402215166341065,
1.075876917572113,
5.1327477023835195
],
[
1.6399043244380522,
-1.0541226024922856,
7.154194074003012
],
[
2.985312676457473,
6.759235888846073,
8.195065194550912
],
[
-7.331953578529413,
-0.7664072200470471,
8.191369213602034
],
[
4.3466871713746595,
5.957354568924716,
4.123594484848834
],
[
4.799539022511667,
-3.1783529989684625,
8.378631534101311
],
[
4.793431935065293,
3.1545870507958793,
3.922453377934825
],
[
5.4090413705759115,
-1.900991230799834,
6.093377839438589
],
[
5.4055764230791,
1.809310509617973,
6.203019000915889
],
[
8.395441012724355,
-4.750685287856386,
6.927741811882748
],
[
8.389810236691316,
4.7248944488163245,
5.381524859312619
],
[
-5.319946089157993,
5.969143714117974,
4.091219793563416
],
[
-5.031504351986403,
0.021959658804148335,
6.148171221608689
],
[
-2.5047642066337388,
-7.591520431877001,
4.099837644659662
],
[
2.510700043735232,
4.360215815411837,
6.1505590332777285
],
[
2.5361180731367297,
-4.363659308910832,
6.149389293574619
],
[
7.833442731946947,
1.6122151410937267,
4.106884121149229
],
[
-7.643889299354013,
-1.9249090758061238,
5.46734917577883
],
[
-7.64303111366974,
1.9623449670093518,
6.817407431472539
],
[
-2.8205903304435296,
-1.701008960113902,
4.631582326239108
],
[
-2.797236650076306,
1.7063325177076951,
7.660939455765331
],
[
-2.822598076473337,
-1.5285806370590622,
10.809997410493157
],
[
-2.8252968538985423,
1.5292749598537223,
1.4843169535840792
],
[
-2.6918812981550864,
-3.97790833048499,
8.935773407730899
],
[
-2.6996665962122366,
3.9715999256302275,
3.3657351275694167
],
[
-2.084289092216838,
4.328892309382099,
8.932123109797262
],
[
-2.0850009880891083,
-4.328124376894359,
3.366833389522323
],
[
-0.06689214875003223,
3.2857703771537894,
4.628425138268846
],
[
-0.05946166060780718,
-3.292377839782713,
7.6575915149635145
],
[
0.09294103621565629,
3.2142009090126944,
10.812582624446208
],
[
0.09657406498935985,
-3.217139986720779,
1.488374485929518
],
[
2.1618016868643757,
-7.596733927438875,
6.820344965656196
],
[
2.1264433506562477,
7.591104166828423,
5.472535970654512
],
[
2.7408683907310962,
1.6822536223187379,
1.4866783747823529
],
[
2.7437761184602087,
-1.6899900320779684,
10.807146251080713
],
[
2.8969022892911553,
1.5899067061313752,
7.669335080151025
],
[
2.8780629542944554,
-1.5797903422676618,
4.636928364196854
],
[
4.79741253185953,
0.34977424601869095,
3.3657376654231275
],
[
4.8006459484187465,
-0.36407644223015384,
8.927433853685073
],
[
5.499461337673654,
5.652792353693524,
6.830233032822393
],
[
5.5213253861992975,
-5.649674640258791,
5.484028151749796
],
[
-8.731496979474528,
-2.0656759980874875,
6.729669809465889
],
[
-8.730281025741958,
2.072672781564283,
5.548058391503606
],
[
-6.734734264171757,
-4.6079306602688455,
8.321547619024695
],
[
-6.743437173283341,
4.6080724853206725,
3.9539733306443527
],
[
-6.252995668464667,
1.5147000387942393,
6.138689235574148
],
[
-6.293813554385024,
-1.418304417279569,
6.177048504974416
],
[
-5.389117937572817,
0.6703149489113537,
3.868749392833951
],
[
-5.373214712316609,
-0.6505525875553344,
8.437644017722427
],
[
-5.105529076926834,
5.439399800942241,
6.213524488848862
],
[
-5.086890041310704,
-5.44523006461198,
6.068598832769104
],
[
-4.137110450705485,
4.3229917538749465,
4.045529576221683
],
[
-4.126381712406405,
-4.340301333841289,
8.254405271041843
],
[
-3.661844601647677,
-1.409353137607091,
6.01138173123415
],
[
-3.633582515483503,
1.4106834815779523,
6.278544706962034
],
[
-3.598654690163301,
-1.2792961909769416,
3.237369785019316
],
[
-3.565533782589663,
1.2785199662594433,
9.057281772935536
],
[
-2.9099281377665456,
2.3697871127212173,
2.9188171128879907
],
[
-2.92580699283762,
-2.3765318144450744,
9.378449319545613
],
[
-2.687274897580823,
-3.3667999092443672,
4.612105049442694
],
[
-2.6774854776485757,
3.3707881318659814,
7.682235207584209
],
[
-2.1580457341587183,
-7.140504690452531,
6.22599856435725
],
[
-2.158167353817602,
7.143613436379497,
6.0726041363345304
],
[
-1.675197572694573,
5.747867646159115,
8.258448080605042
],
[
-1.6793643014930402,
-5.743440262195751,
4.049948149044423
],
[
-1.5720192336446304,
4.011012648094044,
4.61305366017527
],
[
-1.5693185060278558,
-4.010925663914627,
7.6833517168591
],
[
-1.4435023866681127,
-0.6989491939962824,
10.84650562140809
],
[
-1.4525203770206252,
0.6898506920962338,
1.4335920490440388
],
[
-1.4118644429325404,
-0.9471564507678036,
4.681301786843718
],
[
-1.389269412625606,
0.9525640935467338,
7.606613458210045
],
[
-0.5879339626414943,
-3.7177851327695177,
2.920337021452479
],
[
-0.5893502807789678,
3.712456065160266,
9.378792755685476
],
[
-0.6112659917728538,
-8.14263240932642,
3.964050685290966
],
[
-0.6190515807686672,
8.147577475031683,
8.33531890746404
],
[
-0.11754535220520493,
1.6876797300663011,
4.6608427545228395
],
[
-0.11156575529479443,
-1.6963638309656812,
7.586156367708656
],
[
0.1305066963564961,
1.6049890813098173,
10.862586614364611
],
[
0.13341596728641217,
-1.6085923902645527,
1.4454249584860601
],
[
0.6054774229839802,
3.8468728773349326,
6.016969662514604
],
[
0.6146774928479218,
-3.8917505037976343,
6.288351007369586
],
[
0.6896839589442573,
-3.7312447002573936,
9.062288500791288
],
[
0.6880000098755653,
3.7594524090709336,
3.238881101981359
],
[
1.3324072568665517,
0.9059578908068949,
1.4485884627987995
],
[
1.3357801242092342,
-0.9147962504245545,
10.85736478170787
],
[
1.5361702051375647,
0.7505198851229771,
7.631380664104388
],
[
1.5235074349165403,
-0.7356118200166541,
4.708244559500205
],
[
1.9122247631818785,
-6.177652481211813,
6.115001434231232
],
[
1.8376262643355272,
6.168047427323181,
6.158365229750723
],
[
2.1206838192284456,
4.99286734447623,
8.427897950140062
],
[
2.1321316956892633,
-4.985491136501999,
3.8603904346852222
],
[
2.586161918843628,
-8.608100102595934,
5.554748161930865
],
[
2.567153516094554,
8.596984894425301,
6.737742642587832
],
[
3.265952024867372,
-4.3411340164520995,
8.433464240696956
],
[
3.2662735690758344,
4.323133052838225,
3.8656547259896037
],
[
2.9327442402891086,
2.4800188428225294,
9.062105993159951
],
[
2.873929127906933,
-2.448311494278709,
3.2303077700653913
],
[
3.0580354953864863,
2.457548675447394,
6.286714548133983
],
[
3.0541229845465185,
-2.460943364362172,
6.008249399357514
],
[
3.5286700778627487,
1.3489103303536394,
2.9145949480903957
],
[
3.517411669697694,
-1.3453429634574,
9.375486381255746
],
[
4.27288702505325,
0.6402533444542082,
7.686629462437446
],
[
4.259085172233487,
-0.6412621929368121,
4.610044211783559
],
[
4.437589650796552,
-4.683088453965539,
6.1718045514700535
],
[
4.394234576649959,
4.72844501112593,
6.12736651585576
],
[
5.8220912241132545,
-1.4287197979052904,
8.257763767200851
],
[
5.826794558031162,
1.4028989222119017,
4.042683428036565
],
[
6.173679684288907,
-6.531918694367424,
6.747338040898345
],
[
6.159584306335485,
6.528436185890511,
5.568149816916149
],
[
7.360906151117746,
3.531555531349585,
3.9712577414131105
],
[
7.375660425606049,
-3.545216931294337,
8.339341971810253
],
[
7.2706836461960584,
-1.7066848142209168,
6.079608238663285
],
[
7.2691469459541445,
1.687315460480871,
6.23079330888199
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-20 21:04:24
|
[
0.22727272727272727,
0.045454545454545456,
0.5454545454545454,
0.18181818181818182
] |
[] | -905.478224
|
[
0.001,
0.001,
0.002,
0.002,
0.002,
0.002,
0,
0,
0.002,
0.002,
0,
0,
0,
0.001,
0.001,
0,
0,
0.002,
0.002,
0,
0,
0,
0,
0,
0.002,
0.002,
0.002,
0.002,
0.001,
0.001,
3.896,
3.871,
3.898,
3.872,
3.872,
3.897,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.005,
0.005,
0.005,
0.005,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.005,
0.005,
0.002,
0.002,
-0.001,
-0.001,
-0.032,
-0.034,
-0.018,
-0.015,
0.032,
0.031,
0.039,
0.039,
-0.02,
-0.022,
-0.024,
-0.023,
-0.001,
-0.001,
-0.003,
-0.003,
0,
0,
0.039,
0.039,
-0.02,
-0.021,
0,
0,
-0.002,
-0.002,
-0.001,
-0.001,
-0.003,
-0.003,
-0.033,
-0.034,
-0.001,
-0.001,
-0.002,
-0.002,
-0.024,
-0.023,
-0.001,
-0.001,
-0.002,
-0.002,
-0.001,
-0.001,
-0.016,
-0.017,
0.032,
0.032,
-0.001,
-0.001,
0.032,
0.032,
-0.001,
-0.002,
-0.024,
-0.023,
-0.003,
-0.003,
0,
0,
-0.018,
-0.015,
-0.021,
-0.021,
-0.001,
-0.001,
-0.033,
-0.033,
0.039,
0.039
] |
[] | 23.214
| 1.777321
|
pbe
| true
|
0dd1b8bc7c2b9b380b9a038521918e13_1_Li30Mn6Si24O72
|
[
"Li",
"Mn",
"O",
"Sn"
] | 28
|
A16B5C4D3
|
Li4Mn5O16Sn3
|
Li4 Mn5 O16 Sn3
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.08993227,
-0.01750175,
-0.03043525
],
[
-3.06004392,
5.31224987,
0.00100581
],
[
-0.04779006,
-0.02576551,
9.86571376
]
] |
mp-771907
|
[
[
0.040160622392193944,
3.565927707379839,
8.709720380172019
],
[
2.806162491028252,
5.1736325018812845,
9.77066794253763
],
[
2.8653317891636743,
5.19981112811732,
4.913293667966722
],
[
3.0718052065526873,
1.7782171066842187,
3.87062939010171
],
[
-0.010409949136224925,
3.5298080529526854,
4.889688228164373
],
[
1.4870593054507437,
4.402446145770875,
2.12679079564839
],
[
3.0534902381164613,
1.7727407348906856,
9.747584296177608
],
[
3.0264065628178956,
3.4873363505116424,
7.03115237508055
],
[
4.528165268166659,
0.8805828979748119,
7.030337309023181
],
[
-1.5171494869110005,
4.423217406114536,
2.1131798195489773
],
[
-0.004023001343786245,
1.7877683605758978,
2.112334449379872
],
[
1.5159105913163846,
0.8764457075796623,
7.036053686967281
],
[
-1.704262767644459,
4.409947971810637,
5.933488887946395
],
[
-1.3827796361964158,
2.750654534224863,
3.3488395733273184
],
[
0.052498111470375065,
3.570690335314889,
0.9815945882921422
],
[
2.9490361629450095,
5.255641156277945,
3.1131048093843763
],
[
2.9190402412407948,
5.2269672905813875,
7.9687125823381475
],
[
-0.10280884969507305,
1.6223153959096115,
5.936147040985252
],
[
0.0577025296496754,
5.13669030201657,
3.28507349558546
],
[
1.4002740067004806,
2.7796628657656437,
3.297889497727559
],
[
1.3901815656332934,
0.8048912940261607,
0.909856697372741
],
[
1.4992973881359277,
4.406320471427039,
6.01018660810807
],
[
1.7143161190890415,
2.6026660362444356,
8.19871209005256
],
[
3.1090452269667432,
0.180517022374308,
8.190981804042611
],
[
3.1006084491601955,
1.7951724257559396,
5.962391303858439
],
[
2.9380056799158525,
3.601659828657529,
1.0181366748801366
],
[
4.413945719921903,
2.5531518631407346,
8.140452623484387
],
[
4.5669553611521545,
0.7688895183705634,
1.012345259207127
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Sn",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-18 11:37:08
|
[
0.14285714285714285,
0.17857142857142858,
0.5714285714285714,
0.10714285714285714
] |
[] | -183.059788
|
[
0.005,
0.003,
0.003,
0.003,
4.437,
3.508,
4.492,
3.51,
3.514,
0.026,
0.026,
0.041,
-0.04,
0.003,
-0.049,
-0.047,
-0.107,
-0.036,
-0.052,
-0.054,
0.018,
-0.172,
-0.052,
-0.046,
-0.107,
-0.058,
-0.118,
-0.069
] |
[] | 18.582
| 3.683278
|
pbe
| true
|
24915c1345a360a59c034827d794657f_1_Li4Mn5Sn3O16
|
[
"Al",
"Ga",
"Tb"
] | 3
|
ABC
|
AlGaTb
|
Al1 Ga1 Tb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.249705,
3.249705
],
[
3.249705,
0,
3.249705
],
[
3.249705,
3.249705,
0
]
] |
oqmd-4173717
|
[
[
0,
0,
0
],
[
1.62485,
1.62485,
1.62485
],
[
4.87456,
4.87456,
4.87456
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}]
|
[
"Al",
"Ga",
"Tb"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.31026,
0,
0
],
[
0,
3.31026,
0
],
[
0,
0,
3.31026
]
] | -12.0018
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00006
| null |
pbe
| true
|
05d379706ca1bec61b5bd454ee0b39b3_216_Tb1Al1Ga1
|
[
"Li",
"Mn",
"O",
"Te"
] | 28
|
A8B3C2D
|
Li2Mn3O8Te
|
Li4 Mn6 O16 Te2
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.06458084,
-0.00079145,
0.00009215
],
[
-3.03297554,
5.25326772,
-0.0001843
],
[
0.00015178,
-0.00026337,
9.89478266
]
] |
mp-753235
|
[
[
-0.00026131408339908615,
3.501710975403435,
9.024401233705689
],
[
3.03161640309209,
5.252070149347934,
9.712962933455072
],
[
0.000269861780181,
-0.00008122616753870002,
4.765663753455072
],
[
3.0320644606930713,
1.750421979541903,
4.077102053705688
],
[
-1.4804585926132823,
4.356874010506277,
2.0895897117829967
],
[
-0.00024286077575874556,
1.792714455795884,
2.0895807190991302
],
[
1.4790680523737292,
4.356285528767053,
2.0902775505036355
],
[
1.5524684776119495,
0.8963094122010075,
7.037761030503635
],
[
3.031722274014484,
3.4596287068001934,
7.037073191781154
],
[
4.5122417578369785,
0.8956444533132621,
7.037064199099131
],
[
-0.0008305379418777033,
3.501619354871878,
4.7783233025556076
],
[
3.032580346164663,
1.7506059169224033,
9.725806782553764
],
[
-1.4568025383026262,
4.34259518315415,
5.830033302473656
],
[
-1.3411254958324372,
2.727607317524683,
3.5345153872103903
],
[
-0.0010590208159994188,
3.5011023225797224,
1.1298743292814617
],
[
0.000537312341104,
0.0007442862155283,
2.8707397357317896
],
[
3.030767842575497,
5.252251332520435,
7.8180389157317896
],
[
-0.0006229351120371842,
1.8201625849013339,
5.830193234877959
],
[
-0.0008275312398274746,
5.049968908991758,
3.534716074412681
],
[
1.340048428229076,
2.7273466010724166,
3.5348268459774697
],
[
1.5760996072154034,
0.9102199073783409,
0.882627864655352
],
[
1.4553576820174317,
4.342512399611658,
5.829927044655353
],
[
1.6916718634583243,
2.5247728899510413,
8.482199554596981
],
[
3.03268077793448,
0.2022343479874792,
8.48231032597747
],
[
3.0331425341195857,
1.7505453085421243,
6.0773578092814615
],
[
3.032108197100534,
3.4322657248284396,
0.8827341224754991
],
[
4.373042053355565,
2.5243292565166184,
8.481998867208548
],
[
4.488509080170154,
0.909960952599972,
0.8828940548779587
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-15 03:24:21
|
[
0.14285714285714285,
0.21428571428571427,
0.5714285714285714,
0.07142857142857142
] |
[] | -182.94442
|
[
0.005,
0.004,
0.004,
0.005,
4.155,
4.221,
4.192,
4.192,
4.224,
4.153,
0.057,
0.057,
0.029,
0.039,
-0.104,
-0.116,
-0.116,
0.015,
0.034,
0.045,
0.022,
0.022,
0.044,
0.034,
-0.104,
0.015,
0.039,
0.029
] |
[] | 25.196
| 3.937871
|
pbe
| true
|
f83eb19031fd0034720fb0a341b62428_186_Li4Mn6Te2O16
|
[
"Cu",
"In"
] | 6
|
A2B
|
CuIn2
|
In4 Cu2
| 2
|
[
1,
1,
1
] | 3
|
[
[
4.34316437,
-0.00701887,
-0.00644125
],
[
-0.05309799,
5.31922256,
-0.02859825
],
[
-2.10377235,
-2.00588249,
5.85516294
]
] |
agm002059827
|
[
[
0.6731062650328933,
0.47184323089562025,
4.9461805726963055
],
[
0.6701446226976927,
-0.29980776191211556,
2.4787605442929426
],
[
2.790778553622425,
3.756037366700145,
1.4596715667488585
],
[
2.8378142314906443,
1.080476722540685,
3.342991201848606
],
[
0.6488745850195935,
3.123292221895198,
4.324947935556314
],
[
0.6144199853837495,
1.4929216800238028,
0.5231948916484105
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"In",
"In",
"In"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
-2.6124759,
0.04464222,
0.02733807
],
[
0.04464155,
-2.6101067,
0.0122179
],
[
0.02733851,
0.01221748,
-3.0843165
]
] | -18.778475
|
[
0,
0,
0,
0,
0,
0
] |
[
[
0.00214304,
-0.00758461,
-0.00172767
],
[
0.01384066,
0.01348676,
0.00723284
],
[
-0.00377916,
-0.00041434,
-0.0003772
],
[
-0.00601105,
-0.00189185,
-0.00295089
],
[
-0.0025807,
-0.00108462,
0.00083545
],
[
-0.00361279,
-0.00251133,
-0.00301254
]
] | 0
| 1.939259
|
pbe
| true
|
ec94b6b1d7de679bc26a0f2eb83aef70_1_In4Cu2
|
[
"Li",
"Mn",
"O",
"Ti"
] | 24
|
A6B3C2D
|
Li3Mn2O6Ti
|
Li6 Ti2 Mn4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
1.47694575,
8.16726785,
0.03815763
],
[
-1.47694575,
8.16726785,
0.03815763
],
[
0,
6.63285394,
9.89843866
]
] |
agm005266915
|
[
[
0,
3.31642697,
4.94921933
],
[
0,
0,
0
],
[
-6.754320870712149e-18,
12.210952932832713,
9.913918481599028
],
[
4.865324430504359e-17,
8.91362763060536,
4.971538618714068
],
[
-4.865324430504359e-17,
14.05376200939464,
5.003215301285932
],
[
6.754320870712149e-18,
10.756436707167287,
0.0608354384009722
],
[
-2.3089281982464625e-17,
21.25026379021028,
7.598615052736186
],
[
5.79638104136748e-20,
1.7171258497897182,
2.3761388672638146
],
[
1.926220383733579e-17,
10.371144416081592,
7.419629754594874
],
[
-4.8297547411237927e-17,
12.596245223918407,
2.5551241654051258
],
[
-1.1342769818831755e-17,
7.07944327499745,
2.5380689343196265
],
[
3.7818577476187446e-17,
15.887946365002549,
7.436684985680373
],
[
-6.202832356649424e-17,
19.67417418652375,
8.628802338120039
],
[
-4.612978238824894e-17,
16.193385043219063,
3.5283176480331053
],
[
7.796940293509635e-18,
3.293215453476253,
1.3459515818799617
],
[
-9.381368843008887e-18,
6.774004596780936,
6.4464362719668955
],
[
6.413261910775958e-18,
5.23303636883259,
3.755006003950018
],
[
-6.5607184741267585e-18,
8.439366748134413,
8.552259913339642
],
[
3.303652613148245e-17,
14.528022891865586,
1.4224940066603589
],
[
3.45802175335308e-17,
17.73435327116741,
6.219747916049982
],
[
-3.500676672569369e-17,
13.885651399917569,
8.646783818407116
],
[
-1.0704846935816193e-17,
10.50112811433815,
3.595292198419744
],
[
3.974019050971833e-17,
12.466261525661851,
6.379461721580256
],
[
5.971423151791557e-18,
9.08173824008243,
1.327970101592884
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Mn",
"Mn",
"Mn",
"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.25,
0.16666666666666666,
0.5,
0.08333333333333333
] |
[
[
1.1086973,
0,
0
],
[
0,
0.83234733,
0.26785395
],
[
0,
0.2678539,
0.8217678
]
] | -167.648232
|
[
0.002,
0.002,
0.001,
0.004,
0.004,
0.001,
0.075,
0.075,
4.548,
4.548,
3.938,
3.938,
0.016,
-0.046,
0.016,
-0.046,
0.122,
-0.021,
-0.021,
0.122,
0.036,
0.022,
0.022,
0.036
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0017665,
-0.00193417
],
[
0,
-0.00116731,
0.00117175
],
[
0,
0.00116731,
-0.00117175
],
[
0,
-0.0017665,
0.00193417
],
[
0,
-0.00028652,
0.00420301
],
[
0,
0.00028652,
-0.00420301
],
[
0,
-0.00324177,
-0.00401723
],
[
0,
0.00324177,
0.00401723
],
[
0,
-0.00045793,
0.00046586
],
[
0,
0.00045793,
-0.00046586
],
[
0,
0.00049079,
-0.00244353
],
[
0,
0.00299639,
0.00111257
],
[
0,
-0.00049079,
0.00244353
],
[
0,
-0.00299639,
-0.00111257
],
[
0,
-0.00012797,
-0.00019641
],
[
0,
-0.00061664,
0.00140263
],
[
0,
0.00061664,
-0.00140263
],
[
0,
0.00012797,
0.00019641
],
[
0,
-0.0005643,
0.00147733
],
[
0,
0.00106303,
0.00095181
],
[
0,
-0.00106303,
-0.00095181
],
[
0,
0.0005643,
-0.00147733
]
] | 18.001268
| 1.924466
|
pbe
| true
|
092502abe97ae8744acdc6ea599a2e03_12_Li6Ti2Mn4O12
|
[
"Mg",
"Sb",
"Tl"
] | 4
|
A2BC
|
Mg2SbTl
|
Mg2 Tl1 Sb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.51028407,
0.00125431,
0
],
[
1.29657781,
5.35556888,
0
],
[
-3.40342935,
-2.67841034,
3.40676074
]
] |
agm004172411
|
[
[
0,
0,
0
],
[
3.40343094,
2.678411595,
0
],
[
0.6482897000000001,
2.6777850675,
1.70338037
],
[
2.7551428299999996,
0.0006277824999998405,
1.70338037
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Mg",
"Mg",
"Sb",
"Tl"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
2.1071172,
0.1963061,
8.7e-7
],
[
0.1963061,
2.0121608,
6.8e-7
],
[
8.7e-7,
6.8e-7,
1.8576758
]
] | -10.115421
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006
| 1.953838
|
pbe
| true
|
628cc9f8429a88cbd31f051a2ae59251_139_Mg2Tl1Sb1
|
[
"Li",
"Mn",
"O",
"Ti"
] | 66
|
A6B2C2D
|
Li2Mn2O6Ti
|
Li12 Mn12 O36 Ti6
| 4
|
[
1,
1,
1
] | 3
|
[
[
-7.77369506,
-4.69245905,
0
],
[
-0.10912637,
-9.15859842,
0
],
[
0,
0,
10.33416146
]
] |
mp-761095
|
[
[
-7.340285341419934,
-10.056998755395385,
2.873125374189881
],
[
-5.944548322261586,
-4.541842584999717,
2.4050194825859483
],
[
-6.08988088410043,
-7.489412889181952,
2.3721110688078806
],
[
-5.6252248908995695,
-4.128574895818049,
7.539191798807881
],
[
-5.770557452738414,
-7.076145200000283,
7.572100212585949
],
[
-4.483946803580065,
-10.719587449604616,
8.040206104189881
],
[
-3.3989454067745544,
-3.132494123687046,
2.2936189788545964
],
[
-2.1114448634730367,
-6.774268887013081,
2.761803203402396
],
[
-2.2579081375610426,
-9.72260828920142,
2.79470345319291
],
[
-1.792628947438957,
-6.3615188657985815,
7.96178418319291
],
[
-1.939092221526963,
-9.30985826798692,
7.928883933402395
],
[
-0.5424653082254455,
-3.7930346113129545,
7.460699708854597
],
[
-6.597185935345929,
-11.478627507818148,
5.3059783705441195
],
[
-5.227046209654071,
-9.297958697181853,
0.13889764054411982
],
[
-3.941095084327835,
-6.924954496860086,
5.168212734046328
],
[
-2.6549610991587755,
-4.55369701468529,
10.194650176948386
],
[
-1.2864496158412246,
-2.3718317203147103,
5.027569446948386
],
[
-0.0003156306721646,
-0.0005742381399145,
0.0011320040463284001
],
[
-7.7997922259186865,
-10.79992913815343,
0.021368359017300404
],
[
-6.481294898387265,
-5.384234500498372,
5.11494870907404
],
[
-6.534375573936838,
-8.434140461682473,
5.19531479586648
],
[
-5.2338108766127345,
-6.233753284501629,
10.28202943907404
],
[
-5.180730201063161,
-3.1838473233175275,
0.0282340658664806
],
[
-3.8584418805083383,
-3.875185539301654,
5.14663975863212
],
[
-4.024439919081313,
-9.97665706684657,
5.1884490890173005
],
[
-2.7026749400938024,
-10.667651875510739,
10.305500696606837
],
[
-2.6483281744517755,
-7.616937288033009,
0.0512640547049344
],
[
-1.3478621449061974,
-5.416475279489261,
5.138419966606836
],
[
-1.4022089105482245,
-8.467189866966992,
5.218344784704934
],
[
-0.0829688344916614,
-3.050343195698346,
10.31372048863212
],
[
-7.569419576286298,
-10.15591587360203,
6.302599527982561
],
[
-7.340094907810638,
-13.103663203180831,
6.18942764563535
],
[
-7.457272047557824,
-7.087508182492079,
6.257691189258757
],
[
-6.875424185232222,
-9.355796432954312,
1.1317058024286646
],
[
-6.965558865727987,
-6.217864123646639,
1.0517686866784286
],
[
-6.912595422185045,
-12.52569382926864,
1.063248286594655
],
[
-6.201893787171889,
-7.881475685434435,
9.31836774617128
],
[
-6.073854863902913,
-10.813686022022846,
9.40344621058948
],
[
-6.130944673633303,
-4.901459957879783,
9.231394409907775
],
[
-5.584161101366696,
-6.716527827120218,
4.064313679907774
],
[
-5.513211987828111,
-3.7365120995655654,
4.15128701617128
],
[
-5.750377281097087,
-9.962900182977155,
4.23636548058948
],
[
-4.749546909272013,
-5.400123661353362,
6.218849416678428
],
[
-4.911636722814955,
-8.250892375731361,
6.230329016594656
],
[
-4.948807959767778,
-11.420789772045689,
6.2987865324286645
],
[
-4.257833727442176,
-4.5304796025079215,
1.0906104592587553
],
[
-4.484137237189362,
-7.6729230018191705,
1.0223469156353502
],
[
-4.254812568713701,
-10.62067033139797,
1.1355187979825607
],
[
-3.628207594627444,
-3.230302968907716,
9.198835910836742
],
[
-3.396296770800371,
-6.177046048262219,
9.31014960761183
],
[
-3.626181943363461,
-9.322183472933299,
9.24252895217285
],
[
-2.9351842662034158,
-2.4316674766522217,
4.035765352191294
],
[
-2.970837627391314,
-5.600468597052264,
4.103661723058027
],
[
-3.1312634385963167,
-8.451557129303447,
4.116785798087382
],
[
-2.1319099871985836,
-3.888505892567504,
6.098063737533949
],
[
-2.3704181319360966,
-10.117261058331206,
6.18395705058327
],
[
-2.2980602349809827,
-7.134455373171103,
6.2699249762783325
],
[
-1.7524768500190173,
-8.949671781828899,
1.1028442462783326
],
[
-1.8095007278014161,
-3.0370228424324965,
0.9309830075339486
],
[
-1.6801189530639031,
-5.966866096668794,
1.01687632058327
],
[
-0.9705730876086859,
-1.3250601379477365,
9.270742453058027
],
[
-0.9192736464036835,
-7.632570025696554,
9.283866528087382
],
[
-1.0062264487965837,
-4.493861258347779,
9.202846082191295
],
[
-0.4243551416365391,
-6.761943682066702,
4.0754482221728505
],
[
-0.5451139441996291,
-0.7484826867377812,
4.143068877611829
],
[
-0.31320312037255565,
-3.6952257660922845,
4.031755180836742
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-14 04:59:26
|
[
0.18181818181818182,
0.18181818181818182,
0.5454545454545454,
0.09090909090909091
] |
[] | -475.234881
|
[
0.002,
0.003,
0,
0,
0.003,
0.002,
0.002,
0.003,
0,
0,
0.003,
0.002,
0.07,
0.07,
0.055,
0.07,
0.07,
0.054,
3.899,
3.886,
3.843,
3.886,
3.843,
3.899,
3.899,
3.843,
3.886,
3.843,
3.886,
3.899,
0.012,
-0.026,
0.011,
0.007,
-0.023,
0.033,
-0.009,
-0.043,
0.012,
0.012,
-0.009,
-0.043,
-0.023,
0.033,
0.007,
0.011,
-0.026,
0.012,
0.012,
-0.025,
0.011,
0.007,
0.033,
-0.024,
-0.043,
-0.008,
0.012,
0.012,
-0.043,
-0.008,
0.033,
-0.024,
0.007,
0.011,
-0.025,
0.012
] |
[] | 46.819
| 2.197969
|
pbe
| true
|
55a06908c11c53b4d937f87914427a31_14_Li12Ti6Mn12O36
|
[
"Mg",
"Sc",
"Th"
] | 4
|
A2BC
|
Mg2ScTh
|
Th1 Mg2 Sc1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.82485991,
0,
0
],
[
0,
5.22146636,
0
],
[
0,
0,
5.22146636
]
] |
agm001213413
|
[
[
1.912429955,
0,
0
],
[
0,
0,
2.61073318
],
[
0,
2.61073318,
0
],
[
1.912429955,
2.61073318,
2.61073318
]
] |
[{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Mg",
"Mg",
"Th"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
0.8211403,
0,
0
],
[
0,
1.3675834,
0
],
[
0,
0,
1.3675834
]
] | -16.65225
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001
| 4.723437
|
pbe
| true
|
b9fff85144492986e5dab0c77f9aeb10_123_Th1Mg2Sc1
|
[
"Ge",
"Na",
"Ti"
] | 6
|
ABC
|
GeNaTi
|
Na2 Ti2 Ge2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.34321972,
0,
0
],
[
2.17160986,
3.76133861,
0
],
[
2.17160986,
1.25377954,
8.45917964
]
] |
agm001004308
|
[
[
2.1716098817160985,
1.2537795495673498,
0.9209195884421321
],
[
6.5148295582839015,
3.7613386004326506,
7.538260051557868
],
[
2.171609838283901,
1.253779526188527,
5.226899268854985
],
[
6.514829601716098,
3.761338623811473,
3.2322803711450154
],
[
4.343221869893761,
2.507560317228688,
6.734217141570778
],
[
4.343217570106239,
2.507557832771312,
1.724962498429222
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Ti",
"Ti",
"Na",
"Na",
"Ge",
"Ge"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.266457,
0,
0
],
[
0,
2.266457,
0
],
[
0,
0,
2.3743098
]
] | -27.888755
|
[
0.748,
0.748,
0.005,
0.005,
-0.045,
-0.045
] |
[
[
0,
0,
0.00153382
],
[
0,
0,
-0.00153382
],
[
0,
0,
0.00468539
],
[
0,
0,
-0.00468539
],
[
0,
0,
0.00353369
],
[
0,
0,
-0.00353369
]
] | 1.840781
| 3.588165
|
pbe
| true
|
6a04535e4b85963c23c206cea9e69554_166_Na2Ti2Ge2
|
[
"Li",
"Mn",
"O",
"W"
] | 28
|
A16B7C3D2
|
Li7Mn3O16W2
|
Li7 Mn3 O16 W2
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.90751999,
0.02626572,
0.00957465
],
[
-2.93101317,
5.07670582,
0.0000084
],
[
0.01226186,
0.00707258,
9.65177669
]
] |
mp-771313
|
[
[
-1.4650635014001536,
4.202823583043014,
2.0041004363834074
],
[
0.09044084946049996,
3.4367142731504594,
8.72036824499202
],
[
2.9268525788444903,
5.074386694033959,
9.638879416717462
],
[
2.9664577282813456,
5.09739284500009,
4.682550965061394
],
[
-0.023854260547325375,
1.7066818871623286,
2.0041104194535966
],
[
1.524551923396434,
0.880196091208064,
6.905924968390228
],
[
2.970313780783884,
1.7149946833892018,
3.9482841609213635
],
[
1.3902614798596733,
4.187253501962253,
2.253642368120618
],
[
2.938364575239182,
3.377800713088386,
6.924368624789137
],
[
4.394384462215585,
0.8558145582610095,
6.924402612298223
],
[
-0.155126958516943,
3.294955721497206,
4.683535926053967
],
[
2.9312680500589807,
1.692478157100026,
9.584500539301155
],
[
-1.4415254377285431,
4.2118103649963246,
5.697687171560888
],
[
-1.3081942055526827,
2.629208787107427,
3.439457138089704
],
[
0.24448101031245634,
3.5257383119489045,
1.0847671267033958
],
[
2.8323452531428925,
5.019847500231341,
2.829888094131325
],
[
2.9237135934171077,
5.072508118807121,
7.781140469931396
],
[
-0.004345863945453298,
1.7225054390575285,
5.697740368950579
],
[
0.1370016636438687,
4.896557427503963,
3.437023392257837
],
[
1.3779590692656416,
2.7472298555069754,
3.436991834776589
],
[
1.5028299096840152,
0.8677643406622204,
0.7108102503582794
],
[
1.5162191816801014,
4.259899722759846,
5.828682170093078
],
[
1.759115146904305,
2.565819473863985,
8.134751822206502
],
[
3.1015325030517698,
0.24059433316777498,
8.134778408304946
],
[
3.070879596256864,
1.773029603525811,
5.914325381028021
],
[
2.9476477514502113,
3.3182775776564393,
0.8633248376129201
],
[
4.305131922302148,
2.4855848863926546,
8.050378992158953
],
[
4.347460508194483,
0.8938324228329169,
0.8633543347886846
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mn",
"Mn",
"Mn",
"W",
"W",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-18 06:21:14
|
[
0.25,
0.10714285714285714,
0.5714285714285714,
0.07142857142857142
] |
[] | -179.747329
|
[
0.002,
0,
0.004,
-0.005,
0.002,
0.006,
-0.001,
2.66,
3.206,
3.206,
0.052,
0.047,
-0.025,
-0.024,
-0.225,
-0.133,
-0.046,
-0.025,
-0.088,
-0.088,
-0.035,
-0.079,
-0.074,
-0.074,
-0.05,
-0.035,
-0.126,
-0.035
] |
[] | 8.017
| 1.593954
|
pbe
| true
|
1d63fe89362cdb76df1d43e12b8425c7_8_Li7Mn3W2O16
|
[
"Li",
"Mn",
"O",
"Y"
] | 64
|
A8B4C3D
|
Li4MnO8Y3
|
Li16 Mn4 O32 Y12
| 4
|
[
1,
1,
1
] | 3
|
[
[
-3.08989,
5.277956,
0.000051
],
[
-9.025199,
-5.283554,
6.116719
],
[
9.025362,
5.283767,
6.117082
]
] |
mp-756303
|
[
[
-3.0897995672889995,
5.277903685281999,
3.0585073657499997
],
[
2.967785682711,
5.280755935282,
3.05857261575
],
[
-3.0897180672890023,
5.278010185282,
9.17540786575
],
[
-6.057494817289001,
-0.0029045647179999357,
3.05839111575
],
[
-4.512583469120001,
-2.6416815263519995,
6.116809750408
],
[
-1.5448882191200006,
2.6391267236480003,
6.116926000408
],
[
4.512697030879999,
2.641978973648,
6.116991250408
],
[
-1.54496971912,
2.639020223648,
0.000025500408
],
[
-3.028824156331,
-0.0014143486279998285,
4.620814699313
],
[
-0.06112890633100054,
5.279393901372,
4.620930949313
],
[
5.996456343668999,
5.282246151372,
4.620996199313
],
[
-9.086409406331,
-0.004266598627999564,
4.620749449312999
],
[
-7.54125330434,
-2.6430709966489996,
7.612830300272999
],
[
-4.57355805434,
2.6377372533510006,
7.612946550273
],
[
1.4840271956599995,
2.640589503351,
7.613011800273
],
[
4.451722445659999,
7.921397753351,
7.613128050273
],
[
-1.5448638369589998,
2.6389415191500003,
3.0584818659029995
],
[
1.4228314130409996,
7.91974976915,
3.058598115903
],
[
-1.5447823369590026,
2.6390480191499996,
9.175382365903
],
[
-7.602449086959001,
2.6360892691499993,
3.058416615903
],
[
-4.573697059193001,
2.637627220193,
4.6312939840539995
],
[
1.4838881908069999,
2.640479470193,
4.631359234054
],
[
4.451583440807,
7.921287720193,
4.631475484054
],
[
-7.541392309193,
-2.6431810298069998,
4.631177734054
],
[
-9.086206735980001,
-0.004161815222999854,
7.602383665432001
],
[
-3.0286214859800014,
-0.0013095652229999644,
7.602448915432
],
[
-0.06092623598000202,
5.279498684777,
7.602565165432
],
[
5.996659014019999,
5.282350934777,
7.6026304154319995
],
[
0.0001475236049994777,
0.00015932668700058272,
6.116986138161
],
[
2.9678427736049997,
5.280967576687,
6.117102388160999
],
[
0.00006602360499999998,
0.000052826687,
0.00008563816099999999
],
[
-6.057437726395001,
-0.002692923313000417,
6.116920888160999
],
[
-5.670875142648001,
3.766761011543,
3.0581496131379997
],
[
0.3867101073519996,
3.769613261543,
3.0582148631379997
],
[
-5.670793642648,
3.7668675115430004,
9.175050113138
],
[
0.3867916073519986,
3.769719761543,
9.175115363138
],
[
-0.5086460119189997,
6.788851057003001,
3.0588345315809997
],
[
-3.4762597619190023,
1.5081493070030008,
9.175618781580999
],
[
-0.5085645119190012,
6.788957557003,
9.175735031580999
],
[
-3.476341261919,
1.5080428070030005,
3.058718281581
],
[
-7.027331689972001,
-4.1135194196919995,
6.117150665888
],
[
-4.059636439972001,
1.167288830308,
6.117266915888
],
[
1.9979488100279998,
1.170141080308,
6.117332165888
],
[
4.9656440600280005,
6.450949330307999,
6.117448415888
],
[
-1.9982014790040012,
-1.1693422616319995,
6.116456605189001
],
[
0.9694937709959985,
4.111465988368,
6.116572855189
],
[
7.027079020995998,
4.114318238368,
6.116638105189
],
[
-8.055786729004002,
-1.1721945116319996,
6.116391355189
],
[
-6.611260571895001,
1.3381499792100002,
4.67616770637
],
[
-0.5536753218950006,
1.3410022292100003,
4.67623295637
],
[
2.4140199281049997,
6.6218104792100005,
4.67634920637
],
[
-0.5535938218950012,
1.3411087292100006,
10.79313345637
],
[
-2.535716210099001,
3.9372646022259996,
4.676179666686
],
[
3.521869039901,
3.940116852226,
4.6762449166860005
],
[
-2.535634710098999,
3.9373711022260007,
10.793080166686
],
[
-5.5034114600990005,
-1.3435436477739997,
4.676063416686
],
[
-2.1919293865469998,
4.138510441054999,
1.440768283028
],
[
-5.159543136547001,
-1.1421913089449998,
7.557552533028
],
[
-2.1918478865470004,
4.138616941055,
7.557668783027999
],
[
3.8657373634530003,
4.141469191055001,
7.557734033028
],
[
-6.955726651983001,
1.136559776253,
7.5575328764280005
],
[
-0.8981414019830005,
1.1394120262530003,
7.557598126427999
],
[
2.0695538480169997,
6.4202202762530005,
7.557714376427999
],
[
-0.898222901983,
1.139305526253,
1.440697626428
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Mn",
"Mn",
"Mn",
"Mn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2020-05-02 00:59:06
|
[
0.25,
0.0625,
0.5,
0.1875
] |
[
[
3.38522341,
0.15403953,
-0.00713449
],
[
0.15403959,
3.21227814,
-0.02086673
],
[
-0.00713401,
-0.02086686,
3.07115123
]
] | -461.732973
|
[
0,
0,
0,
0,
0.001,
-0.001,
-0.001,
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.001,
0,
0.001,
0.001,
0,
-0.001,
0,
-3.917,
-3.917,
3.917,
3.917,
0,
0,
0,
0,
0,
0,
0,
0,
0.041,
0.04,
-0.041,
-0.04,
-0.04,
-0.041,
0.04,
0.041,
-0.028,
0.027,
0.028,
-0.027,
0.028,
0.027,
-0.028,
-0.027,
-0.028,
-0.028,
0.027,
0.028,
-0.028,
0.028,
0.027,
-0.028
] |
[
[
0.00002742,
0.00011352,
0.00026429
],
[
0.00001208,
0.00003397,
0.00013905
],
[
0.00003737,
0.00011368,
0.00010807
],
[
0.00005825,
0.00012631,
0.00010268
],
[
-0.00011452,
0.00010219,
-0.00008868
],
[
0.00002916,
0.00017255,
-0.00012023
],
[
-0.00017868,
0.00006158,
-0.00009149
],
[
0.00003429,
0.00014374,
-0.00016178
],
[
-0.00026594,
0.00011777,
0.02761927
],
[
-0.00038584,
0.00000948,
0.02756009
],
[
-0.00033316,
0.00010144,
0.02752405
],
[
-0.00037647,
1.3e-7,
0.02763666
],
[
-0.00004192,
-0.00002637,
-0.02765647
],
[
0.00004575,
0.00009742,
-0.02772177
],
[
-0.00004032,
-0.00002395,
-0.02775926
],
[
0.00002944,
0.00001607,
-0.0276316
],
[
-0.0004675,
0.00009376,
0.00027202
],
[
-0.0002113,
0.0004296,
0.00017427
],
[
-0.00069705,
-0.00000182,
-0.00022869
],
[
-0.00017976,
0.00039746,
-0.00012917
],
[
0.00137407,
0.00091354,
-0.02943812
],
[
-0.00083676,
-0.00015278,
-0.02987163
],
[
0.0003261,
0.00057545,
-0.02933266
],
[
0.00045177,
0.00032156,
-0.02932644
],
[
-0.00066854,
0.00026313,
0.02965736
],
[
0.00025465,
0.00100657,
0.02971253
],
[
-0.00114872,
0.00027837,
0.02954003
],
[
-0.00033566,
0.00109618,
0.02974786
],
[
0.00087419,
-0.00170931,
-0.00133802
],
[
0.00105459,
-0.00003908,
-0.00197606
],
[
0.00146099,
-0.00067911,
-0.00068913
],
[
0.00011559,
-0.00036442,
-0.00087378
],
[
0.03310154,
0.01824695,
0.00029084
],
[
0.03359569,
0.01837842,
0.00041848
],
[
0.03255415,
0.01796077,
0.00035359
],
[
0.03302094,
0.01824031,
0.00036829
],
[
-0.03213871,
-0.01967829,
-0.00013331
],
[
-0.03225045,
-0.01937993,
-0.00021426
],
[
-0.03180973,
-0.0189564,
-0.00024615
],
[
-0.03168082,
-0.0195006,
-0.00022954
],
[
-0.01807178,
-0.01202138,
0.00083024
],
[
-0.01897037,
-0.0118982,
0.00006277
],
[
-0.01841717,
-0.01024359,
-0.00022017
],
[
-0.01922324,
-0.0114578,
0.0002592
],
[
0.01885089,
0.01073973,
-0.00006171
],
[
0.0186421,
0.01158488,
0.00081604
],
[
0.01860894,
0.01108226,
0.00017032
],
[
0.01944987,
0.01102452,
-0.00011336
],
[
0.0247945,
-0.01938646,
0.02650633
],
[
0.02491,
-0.02089857,
0.02660422
],
[
0.02453207,
-0.01930687,
0.02647503
],
[
0.02439485,
-0.02043037,
0.02532775
],
[
-0.02630161,
0.02038675,
0.02673283
],
[
-0.0258038,
0.01963456,
0.0276521
],
[
-0.02623605,
0.02026747,
0.02655777
],
[
-0.02634999,
0.01884291,
0.02677709
],
[
-0.0053533,
0.03275819,
-0.0261187
],
[
-0.00458585,
0.03145129,
-0.02651015
],
[
-0.00571761,
0.03300386,
-0.02686422
],
[
-0.00430095,
0.03240416,
-0.02695142
],
[
0.00508626,
-0.03094881,
-0.02576508
],
[
0.00525623,
-0.03252938,
-0.02623503
],
[
0.00484726,
-0.0311879,
-0.02630929
],
[
0.00566254,
-0.03177109,
-0.02585371
]
] | -0.002
| 1.682002
|
pbe
| true
|
33c5e70e0c701fa041e00d8eb81365d6_21_Li16Y12Mn4O32
|
[
"Cd",
"In",
"Sr"
] | 4
|
A2BC
|
Cd2InSr
|
Sr1 Cd2 In1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.07538171,
0,
0
],
[
0,
3.69353268,
-0.24717179
],
[
0,
0.36611203,
6.24861845
]
] |
agm003949703
|
[
[
0,
0.9396140231007267,
-0.0451374843740774
],
[
2.537690855,
1.0157487076937732,
1.4887903669599667
],
[
0,
1.0882201353888104,
3.057476494968297
],
[
2.537690855,
3.04588419881669,
4.501040612445815
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Cd",
"Cd",
"In",
"Sr"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
5.1038384,
0,
0
],
[
0,
1.2499527,
0.21589781
],
[
0,
0.21589763,
5.428444
]
] | -7.085337
|
[
0,
0,
0,
0
] |
[
[
0,
-0.0000593,
-0.011032
],
[
0,
-0.00049523,
-0.03063457
],
[
0,
-0.00048232,
0.02669676
],
[
0,
0.00103685,
0.01496981
]
] | 0
| 2.255219
|
pbe
| true
|
46131c975e4f4e4a637548cf4ee48cfa_6_Sr1Cd2In1
|
[
"Cd",
"In",
"Tm"
] | 4
|
A2BC
|
Cd2InTm
|
Tm1 Cd2 In1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.78918006,
0,
0
],
[
0,
4.39774863,
2.53904146
],
[
0,
0,
5.07808293
]
] |
agm005649107
|
[
[
0,
0,
0
],
[
2.89459003,
0,
0
],
[
2.89459003,
1.4659147440837899,
2.53903892429187
],
[
2.89459003,
2.93183388591621,
5.07808546570813
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
|
[
"Tm",
"Cd",
"Cd",
"In"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
3.622204,
0,
0
],
[
0,
3.3009343,
0
],
[
0,
0,
3.3009346
]
] | -7.215848
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000588
| 3.754793
|
pbe
| true
|
1245439e3867726bb8c1a5a51ed42d32_187_Tm1Cd2In1
|
[
"Al",
"Ga",
"Y"
] | 9
|
A6B2C
|
AlGa2Y6
|
Y6 Al1 Ga2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.39966568,
0,
0
],
[
0,
8.00315387,
0
],
[
0,
-4.00157694,
6.93093456
]
] |
agm002252378
|
[
[
0,
2.941710660929801,
5.095192330929096
],
[
0,
-1.881844399210979,
6.93093456
],
[
0,
6.943287598281179,
1.835742229070904
],
[
2.19983284,
-2.377340461473246,
4.1176744599371045
],
[
2.19983284,
4.754680917005484,
0
],
[
2.19983284,
1.624236474467763,
2.813260100062896
],
[
2.19983284,
0,
0
],
[
0,
4.001576973349104,
2.3103114968968845
],
[
0,
-4.334910275659359e-8,
4.620623063103115
]
] |
[{"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Al",
"Ga",
"Ga"
] |
2023-11-16 06:57:59
|
[
0.1111111111111111,
0.2222222222222222,
0.6666666666666666
] |
[
[
0.5841223,
0,
0
],
[
0,
2.0657518,
0
],
[
0,
0,
2.0657518
]
] | -51.843112
|
[
0.227,
0.227,
0.227,
0.243,
0.243,
0.243,
-0.008,
-0.012,
-0.012
] |
[
[
0,
0.01560434,
0.0270275
],
[
0,
-0.03120867,
0
],
[
0,
0.01560434,
-0.0270275
],
[
0,
0.00162512,
-0.00281479
],
[
0,
-0.00325024,
0
],
[
0,
0.00162512,
0.00281479
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3
| 6.447681
|
pbe
| true
|
b68eda4b7900a755152d8e4026c8c634_189_Y6Al1Ga2
|
[
"Cd",
"Ir",
"Pb"
] | 4
|
A2BC
|
CdIr2Pb
|
Cd1 Ir2 Pb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.65313436,
0,
0
],
[
0,
3.01311107,
0.00712783
],
[
0,
0.10888814,
5.36914956
]
] |
agm003839119
|
[
[
2.32656718,
0.7804998025,
1.3440693475
],
[
0,
0.16562775114956457,
5.240243270242362
],
[
0,
1.5042599938504353,
2.817044984757638
],
[
2.32656718,
2.3414994074999997,
4.032208042500001
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Pb",
"Ir",
"Ir",
"Cd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
5.7759023,
0,
0
],
[
0,
5.66394,
-0.09889837
],
[
0,
-0.09889852,
5.681262
]
] | -20.24127
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00110734,
-0.00397091
],
[
0,
0.00110734,
0.00397091
],
[
0,
0,
0
]
] | -0.000013
| 3.465144
|
pbe
| true
|
1e0133605f3c05b3785e91b4c1beddec_10_Cd1Ir2Pb1
|
[
"Cd",
"Ir",
"Rh"
] | 4
|
A2BC
|
CdIrRh2
|
Cd1 Ir1 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
-1.99211581,
1.99211581,
3.89120365
],
[
1.99211581,
-1.99211581,
3.89120365
],
[
1.99211581,
1.99211581,
-3.89120365
]
] |
agm003843866
|
[
[
0,
0,
3.89120365
],
[
0,
0,
0
],
[
-1.1102230246251565e-16,
1.99211581,
1.945601825
],
[
1.99211581,
0,
1.945601825
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Cd",
"Ir",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
11.350459,
0,
0
],
[
0,
11.350459,
0
],
[
0,
0,
11.152253
]
] | -24.09155
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012
| 3.500703
|
pbe
| true
|
5aca9d905baa2305c75a8bc025469f7d_139_Cd1Ir1Rh2
|
[
"Li",
"Mo",
"Nd",
"O"
] | 61
|
A35B16C9D
|
LiMo16Nd9O35
|
Li1 Mo16 Nd9 O35
| 4
|
[
1,
1,
1
] | 3
|
[
[
9.16935619,
4.36749913,
-0.01525734
],
[
-9.16935619,
4.36749913,
0.01525734
],
[
-2.04975081,
0,
9.68810618
]
] |
mp-866741
|
[
[
0,
0,
0
],
[
2.4248845321164527,
1.9867021549515809,
1.9556904643922062
],
[
-4.474635342116452,
1.9867021549515809,
7.732415715607793
],
[
-4.474644511472642,
6.748291737549288,
7.732415730865133
],
[
2.4248845321164514,
6.748296105048418,
1.9556904643922062
],
[
2.6082983312057006,
4.36749913,
5.1675016439079275
],
[
-4.6580511909565105,
4.36749913,
4.520614224198253
],
[
-3.6589635888397147,
4.36749913,
0.6542395769352682
],
[
1.609212778839715,
4.36749913,
9.033866603064732
],
[
0,
4.36749913,
0
],
[
0.13238256999665193,
1.4143730146587823,
8.032103563357767
],
[
-2.182124210640462,
1.4143686471596522,
1.656002601384894
],
[
-2.1821242106404624,
7.320629612840347,
1.656002601384894
],
[
0.13238256999665082,
7.320625245341217,
8.032103563357767
],
[
-6.827548411886703,
4.367494762500869,
7.231189715538586
],
[
4.777806771242893,
4.36749913,
2.456916449204073
],
[
0.9221753103972901,
1.383369361234669,
5.338964882691961
],
[
-2.9719169510410994,
1.3833649937355386,
4.3491412820507
],
[
-2.9719169510411,
7.351624531266201,
4.3491412820507
],
[
0.922175310397291,
7.35162889876533,
5.338964882691961
],
[
-9.722910600220942,
4.36749913,
3.464259400533135
],
[
7.673159790220943,
4.36749913,
6.223846779466865
],
[
-0.7604835946331708,
5.979253187965742,
3.448998990091055
],
[
-1.2892763847230195,
5.979257555464872,
6.2391072051662855
],
[
-1.2892763847230189,
2.755731969536868,
6.2391072051662855
],
[
-0.7604835946331711,
2.7557276020377377,
3.448998990091055
],
[
-1.024875405,
4.36749913,
4.84405309
],
[
1.3135791874095801,
2.821444487947022,
3.922233604162842
],
[
-3.3633299974095796,
2.821444487947022,
5.765872575837158
],
[
-3.36332999740958,
5.913553772052977,
5.765872575837159
],
[
1.3135791874095806,
5.913553772052977,
3.922233604162842
],
[
-9.321102242636837,
4.36749476250087,
9.571709862532131
],
[
7.2713606019930275,
4.36749913,
0.11639630221052939
],
[
-0.3662272766096314,
4.36749913,
2.2599946091897714
],
[
-1.683523533390368,
4.36749913,
7.428111570810229
],
[
0.7465945570040444,
2.971476119260921,
6.7105849362951195
],
[
-2.796363705716424,
2.971476119260921,
2.977521274219561
],
[
-2.7963637057164243,
5.763530875737338,
2.977521274219561
],
[
0.746594557004044,
5.763530875737338,
6.7105849362951195
],
[
-6.205081482560195,
5.799730149801491,
5.892649187284741
],
[
4.155339841916384,
5.799734517300621,
3.7954569774579183
],
[
4.155339841916385,
2.9352637426993784,
3.7954569774579183
],
[
-6.205081482560195,
2.9352681101985083,
5.892649187284741
],
[
-1.8911240809054388,
2.8327674478165035,
0.1929380988941548
],
[
-0.15860839038218097,
2.8327674478165035,
9.495168050591166
],
[
-0.15860839038218053,
5.902230812183496,
9.495168050591166
],
[
-1.8911332502616292,
5.9022264446843655,
0.1929381141514948
],
[
-4.875493896324824,
4.36749913,
7.864909152491706
],
[
2.825733916968633,
4.36749476250087,
1.8231970427656345
],
[
-6.9910565283669275,
5.813672648299164,
8.609990542535716
],
[
4.941314887723119,
5.8136770157982935,
1.0781156222069446
],
[
4.941314887723119,
2.9213212442017054,
1.0781156222069446
],
[
-6.9910473590107385,
2.9213212442017054,
8.609990527278375
],
[
-5.402825829247091,
4.36749913,
2.2550330341292053
],
[
3.3530658498909016,
4.367494762500869,
7.433073161128135
],
[
-7.660345924822246,
4.36749476250087,
3.868600630723963
],
[
5.610585945466056,
4.36749913,
5.819505564533378
],
[
-1.9926916355228985,
1.4255023196168397,
7.735852443893628
],
[
-0.057059174477101494,
1.4255023196168397,
1.9522537361063723
],
[
-0.057050005120911775,
7.3094915728840295,
1.9522537208490323
],
[
-1.9926916355228983,
7.30949594038316,
7.735852443893628
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}]
|
[
"Li",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-09-03 16:18:20
|
[
0.01639344262295082,
0.26229508196721313,
0.14754098360655737,
0.5737704918032787
] |
[] | -453.89408
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.003,
-0.003,
-0.003,
-0.003,
0,
0,
0,
0,
0,
0,
0,
0,
0.003,
0.003,
0.003,
0.003,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | -0
| 5.492423
|
pbe
| true
|
b26dace09764a081c96439eea6ded374_12_Li1Nd9Mo16O35
|
[
"Li",
"Mo",
"O",
"P"
] | 24
|
A8B2CD
|
LiMoO8P2
|
Li2 Mo2 P4 O16
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.39029419,
0,
0
],
[
0,
5.09028101,
0.00005619
],
[
0,
1.06898066,
7.06685203
]
] |
agm005241670
|
[
[
4.195147095,
0,
0
],
[
0,
3.079630835,
3.5334541099999996
],
[
4.195147095,
0.53449033,
3.533426015
],
[
0,
2.545140505,
0.000028095
],
[
1.511515777378537,
5.0031189973096355,
1.6621164057779212
],
[
5.706662872378538,
3.166792847690365,
1.8713938942220785
],
[
6.878778412621463,
1.156142672690365,
5.4047918142220785
],
[
2.6836313176214635,
2.992468822309635,
5.195514325777921
],
[
3.0551730098371843,
5.18477060475014,
1.8781944005143276
],
[
0.8104174250738553,
4.6235266087229165,
2.9094000465823235
],
[
5.335121180162817,
0.9744910652498598,
5.188713819485672
],
[
7.579876764926145,
1.535735061277084,
4.157508173417676
],
[
0.9791251815963384,
1.3027368686661152,
1.0830505414461211
],
[
5.174272276596339,
1.776893966333885,
2.4504035685538788
],
[
7.05272011856261,
2.151248093187537,
6.6045773656103846
],
[
2.8575730235626104,
1.9973634018124626,
3.9957287743896153
],
[
3.384729669926145,
2.612876433722916,
6.442797966582323
],
[
1.1399740851628162,
3.17412042975014,
5.411592320514328
],
[
7.250320104837184,
2.98514124024986,
1.6553158994856723
],
[
5.005564520073856,
3.5463852362770836,
0.6241102534176763
],
[
5.5327211664373905,
4.161898268187537,
3.071179445610385
],
[
1.33757407143739,
4.008013576812463,
0.46233085438961513
],
[
3.2160219134036616,
4.382367703666115,
4.616504651446121
],
[
7.411169008403662,
4.856524801333885,
5.983857678553878
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Mo",
"Mo",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] |
[
[
0.788443,
0,
0
],
[
0,
0.78093857,
0.12921312
],
[
0,
0.1292131,
0.7976942
]
] | -167.622094
|
[
0,
0,
1.017,
1.017,
0.008,
0.008,
0.008,
0.008,
0.006,
-0.005,
0.006,
-0.005,
-0.029,
-0.029,
0.006,
0.006,
-0.005,
0.006,
0.006,
-0.005,
0.006,
0.006,
-0.029,
-0.029
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00176326,
-0.0012917,
0.00077888
],
[
0.00176326,
0.0012917,
-0.00077888
],
[
-0.00176326,
0.0012917,
-0.00077888
],
[
-0.00176326,
-0.0012917,
0.00077888
],
[
0.00557435,
0.00122187,
0.00371731
],
[
-0.0015514,
-0.00338142,
0.00339636
],
[
-0.00557435,
-0.00122187,
-0.00371731
],
[
0.0015514,
0.00338142,
-0.00339636
],
[
-0.00417569,
0.00063138,
-0.00336164
],
[
-0.00417569,
-0.00063138,
0.00336164
],
[
0.00295271,
-0.00141386,
-0.00265053
],
[
0.00295271,
0.00141386,
0.00265053
],
[
0.0015514,
-0.00338142,
0.00339636
],
[
-0.00557435,
0.00122187,
0.00371731
],
[
0.00557435,
-0.00122187,
-0.00371731
],
[
-0.0015514,
0.00338142,
-0.00339636
],
[
-0.00295271,
-0.00141386,
-0.00265053
],
[
-0.00295271,
0.00141386,
0.00265053
],
[
0.00417569,
0.00063138,
-0.00336164
],
[
0.00417569,
-0.00063138,
0.00336164
]
] | 1.993949
| -0.000307
|
pbe
| true
|
5de5ad3a7365c5d08bf6c29e78407692_14_Li2Mo2P4O16
|
[
"Cd",
"K",
"Mg"
] | 4
|
A2BC
|
CdKMg2
|
K1 Mg2 Cd1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.88055198,
0,
0
],
[
0,
3.28986908,
0.09843465
],
[
0,
1.58570515,
7.5892632
]
] |
agm003999146
|
[
[
2.44027599,
1.2188935575,
1.9219244625
],
[
2.44027599,
3.6566806725000003,
5.7657733875
],
[
0,
0.2523193697327606,
0.502890257990352
],
[
0,
2.1854677452672395,
3.3409586670096485
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Cd",
"K",
"Mg",
"Mg"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.2074816,
0,
0
],
[
0,
1.679026,
0.19282223
],
[
0,
0.19282232,
1.7982495
]
] | -4.780582
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00116762,
-0.00331507
],
[
0,
0.00116762,
0.00331507
]
] | 0
| 1.691382
|
pbe
| true
|
c6d5bb25aa325c780e315fa1c8297a60_10_K1Mg2Cd1
|
[
"Cd",
"K",
"Re"
] | 3
|
ABC
|
CdKRe
|
K1 Cd1 Re1
| 3
|
[
1,
1,
1
] | 3
|
[
[
8.86589334,
-0.04556431,
0.03476561
],
[
8.26987706,
2.69233605,
-0.08444202
],
[
0.59601636,
-0.83801672,
2.60922139
]
] |
agm003995320
|
[
[
0.8225997433152529,
-0.7902774877541529,
2.572796298190504
],
[
6.0061184678489346,
0.3018467475738893,
1.739504188792158
],
[
11.499084908835812,
1.4591690401802635,
0.856465883017338
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"Cd",
"K",
"Re"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.4187975,
-0.05975244,
0.04559137
],
[
-0.05975244,
5.509197,
-0.2271086
],
[
0.04559137,
-0.2271086,
5.384829
]
] | -11.649854
|
[
0,
0,
0
] |
[
[
0.00358087,
0.00075446,
-0.00057565
],
[
-0.0093314,
-0.00196605,
0.0015001
],
[
0.00575053,
0.00121159,
-0.00092444
]
] | -0
| 1.562202
|
pbe
| true
|
d849f0ec36ca571d0433c5ab6416dfeb_42_K1Cd1Re1
|
[
"Ir",
"Np",
"Rh"
] | 4
|
A2BC
|
Ir2NpRh
|
Np1 Ir2 Rh1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.0184418,
0,
0
],
[
0,
4.02525013,
0
],
[
0,
0,
4.02525013
]
] |
agm002379875
|
[
[
0,
0,
0
],
[
2.0092209,
0,
2.012625065
],
[
2.0092209,
2.012625065,
0
],
[
0,
2.012625065,
2.012625065
]
] |
[{"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}]
|
[
"Np",
"Ir",
"Ir",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
6.3557253,
0,
0
],
[
0,
6.3919196,
0
],
[
0,
0,
6.3919196
]
] | -39.30832
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000107
| 8.61691
|
pbe
| true
|
a385cfc91f006473558bc735448c3cb9_123_Np1Ir2Rh1
|
[
"Cd",
"K",
"Si"
] | 4
|
A2BC
|
Cd2KSi
|
K1 Cd2 Si1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.19327211,
0.03267652,
1e-8
],
[
0.06046787,
5.19302288,
1e-8
],
[
-2.62687119,
-2.61285089,
3.63918965
]
] |
agm004213976
|
[
[
0,
0,
0
],
[
0.030233334999999917,
2.596510845,
1.819594835
],
[
2.62686999,
2.6128497,
1e-8
],
[
2.596635455,
0.016337665,
1.819594835
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Cd",
"Cd",
"K",
"Si"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
3.8945136,
0.14415403,
-0.00000122
],
[
0.14415403,
3.8929708,
-0.00000122
],
[
-0.00000122,
-0.00000122,
3.7495828
]
] | -7.101293
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001
| 1.520382
|
pbe
| true
|
09f8edfd1017d1c0835a130ea35ac357_119_K1Cd2Si1
|
[
"Ge",
"Nb",
"Zr"
] | 5
|
A3BC
|
GeNb3Zr
|
Zr1 Nb3 Ge1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.91553204,
0,
0
],
[
0,
4.91553204,
0
],
[
0,
0,
4.91553204
]
] |
agm002486180
|
[
[
0,
2.45776602,
0
],
[
0,
0,
2.45776602
],
[
2.45776602,
0,
0
],
[
2.45776602,
2.45776602,
2.45776602
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]
|
[
"Nb",
"Nb",
"Nb",
"Ge",
"Zr"
] |
2023-11-16 06:57:59
|
[
0.2,
0.6,
0.2
] |
[
[
1.8486931,
0,
0
],
[
0,
1.8486931,
0
],
[
0,
0,
1.8486931
]
] | -35.107155
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 6.267837
|
pbe
| true
|
d0b670338fa1cb108d30ed0e8d799e48_221_Zr1Nb3Ge1
|
[
"Li",
"Mo",
"O",
"P"
] | 46
|
A15B5C2D
|
Li2MoO15P5
|
Li4 Mo2 O30 P10
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.2115919,
0,
-1.14365901
],
[
0,
13.55315136,
0
],
[
0.00661823,
0,
8.96103859
]
] |
mp-540310
|
[
[
4.92808162216664,
8.441464716194899,
7.166860053955578
],
[
0.29012850783336097,
5.1116866438051005,
0.6505195260444214
],
[
4.92808162216664,
11.8882623238051,
7.166860053955578
],
[
0.29012850783336097,
1.6648890361948991,
0.6505195260444214
],
[
2.609105065,
0,
3.9086897899999995
],
[
2.609105065,
6.77657568,
3.9086897899999995
],
[
0.036557038499167,
1.9271545773156094,
4.624255508749271
],
[
0.036557038499167,
4.84942110268439,
4.624255508749271
],
[
2.3904937118601564,
10.164863519999999,
8.30114184861236
],
[
5.1816530915008325,
11.625996782684389,
3.1931240712507276
],
[
3.4563595631661013,
7.822921250824242,
0.8640239077566871
],
[
3.4563595631661013,
12.506805789175758,
0.8640239077566871
],
[
2.8277164181398438,
3.38828784,
-0.48376226861236193
],
[
1.7618505668338986,
5.730230109175756,
6.953355672243313
],
[
5.1816530915008325,
8.703730257315609,
3.1931240712507276
],
[
1.7618505668338986,
1.046345570824243,
6.953355672243313
],
[
2.5004910671438485,
6.6811595969844095,
6.040922911259462
],
[
4.496897262008663,
12.563067495569875,
4.162670861202894
],
[
4.228570429717001,
13.051743715888415,
-0.28846321576231576
],
[
0.7213076563994371,
5.7864918155698755,
3.654709862456115
],
[
2.7177190628561516,
13.45773527698441,
1.7764566687405374
],
[
0.3550753978730685,
3.38828784,
4.066164569704025
],
[
1.4503282107486317,
11.764040237357452,
4.124045505670802
],
[
0.7213076563994371,
0.9900838644301247,
3.654709862456115
],
[
2.373034206658246,
8.91320478304247,
0.39531195985163947
],
[
4.452704391023996,
11.595162143556767,
1.773165073783641
],
[
1.4503282107486317,
8.565686802642546,
4.124045505670802
],
[
0.989639700282999,
6.275168035888416,
8.105842795762316
],
[
1.019335513394971,
10.164863519999999,
7.689993456357766
],
[
0.7655057389760046,
1.9579892164432318,
6.044214506216359
],
[
4.452704391023996,
8.734564896443231,
1.773165073783641
],
[
1.5557440305322874,
3.38828784,
0.3106430963268239
],
[
3.662466099467713,
10.164863519999999,
7.506736483673175
],
[
4.863134732126932,
10.164863519999999,
3.7512150102959754
],
[
2.373034206658246,
11.416522256957528,
0.39531195985163947
],
[
3.7678819192513684,
1.7891111226425471,
3.6933340743291967
],
[
0.989639700282999,
0.5014076441115839,
8.105842795762316
],
[
0.7655057389760046,
4.818586463556768,
6.044214506216359
],
[
4.228570429717001,
7.2779833241115846,
-0.28846321576231576
],
[
2.845175923341755,
4.63994657695753,
7.42206762014836
],
[
3.7678819192513684,
4.987464557357453,
3.6933340743291967
],
[
2.845175923341755,
2.1366291030424702,
7.42206762014836
],
[
2.7177190628561516,
6.87199176301559,
1.7764566687405374
],
[
4.198874616605029,
3.38828784,
0.12738612364223284
],
[
4.496897262008663,
7.766659544430124,
4.162670861202894
],
[
2.5004910671438485,
0.0954160830155904,
6.040922911259462
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Mo",
"Mo",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-06-03 15:46:12
|
[
0.08695652173913043,
0.043478260869565216,
0.6521739130434783,
0.21739130434782608
] |
[] | -323.268403
|
[
0,
0,
0,
0,
2.76,
2.76,
0.009,
0.009,
0.001,
0.009,
0.004,
0.004,
0.001,
0.004,
0.009,
0.004,
0.01,
0.009,
0,
0.009,
0.01,
-0.001,
0.006,
0.009,
0.001,
0.002,
0.006,
0,
0,
0.002,
0.002,
0,
0,
-0.001,
0.001,
0.006,
0,
0.002,
0,
0.001,
0.006,
0.001,
0.01,
0,
0.009,
0.01
] |
[] | 5.684
| 1.040655
|
pbe
| true
|
518082631ee428ac2200a8ed3eca90cc_11_Li4Mo2P10O30
|
[
"Li",
"Mo",
"O",
"P"
] | 52
|
A16B4C3D3
|
Li3Mo3O16P4
|
Li6 Mo6 O32 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.79835532,
0.00045048,
-0.28283419
],
[
0.00047117,
8.44289448,
-0.00045404
],
[
0.04366484,
-0.00055286,
10.32402554
]
] |
mp-26637
|
[
[
0.6661577900706874,
3.1149204026855553,
2.9871927976974573
],
[
3.2883304164892415,
7.336068038863972,
9.77578476833801
],
[
4.786635430706126,
1.1982463085923911,
5.500859448564154
],
[
4.7306137705084925,
1.083748925784711,
0.30509323381424924
],
[
6.9657458547430675,
5.419804178869536,
6.979440744746505
],
[
6.9779456154291655,
5.305140634627373,
1.8514273035667945
],
[
0.8688930821184668,
3.101622941986936,
8.297256202121119
],
[
3.08599207129585,
7.3231711654789855,
4.466148710157788
],
[
3.952304178533195,
4.14316234512022,
5.011556985479221
],
[
4.01420885751607,
4.238164036974407,
-0.12393331327044707
],
[
7.8006494834081055,
8.364414766800172,
7.468584298908493
],
[
7.695147327116339,
0.0169427254175436,
2.280489331039331
],
[
6.244884312869924,
6.759687519774688,
4.789531157272866
],
[
6.2977047071193555,
6.800497336944526,
9.935058468589997
],
[
5.454540242184641,
2.5797134499910714,
2.544865298966835
],
[
5.507364534308313,
2.538931546259293,
7.690606404713378
],
[
2.265215483209154,
5.790615425634461,
2.2366618496261172
],
[
2.40593588711982,
5.942679705737621,
7.517455837129943
],
[
1.5490401819672803,
1.7221952689790867,
5.246270964185832
],
[
1.6460405753659804,
1.569476350641834,
0.2023018966116138
],
[
1.943807221663181,
7.366237402151855,
7.868262935966981
],
[
7.383301946454433,
7.1525101118420675,
5.766021210636877
],
[
6.753960870286022,
6.808520341016362,
3.3328093621992188
],
[
6.6079409939848714,
3.5587408530034654,
2.548738458840252
],
[
6.950545625907675,
6.716998896705861,
8.50732401040823
],
[
6.687859545476833,
3.551675346163345,
7.503744324679931
],
[
0.5855234795161207,
1.2779921232875433,
9.39523169945168
],
[
0.4796596536830109,
1.2530465370312893,
4.258417903125215
],
[
0.8991577927073294,
1.703379781809884,
6.697066958551812
],
[
1.1937694692002956,
4.9794143216392355,
7.4576947383411945
],
[
0.9280965986091883,
1.6708032080481654,
1.5503083352209295
],
[
1.1230734138410157,
4.829504477045216,
2.2798044343062336
],
[
7.377322618156386,
7.20408657075559,
0.6159508264213684
],
[
2.1424651787498994,
3.040017030165524,
10.01383564601356
],
[
1.81327101685572,
7.262062978160062,
2.7489899562279096
],
[
2.0108942054665206,
3.1446896821063954,
4.894893373026593
],
[
2.7604554961272605,
0.7584590546849946,
5.305576979293528
],
[
3.0551990629189802,
5.924518943451615,
6.066060031254206
],
[
2.7873621095792944,
0.6082490955283271,
0.15933956816859168
],
[
2.9834304413455643,
5.8906632571170645,
0.8888333094912304
],
[
5.832499636821642,
5.351391527414446,
0.04041146193953318
],
[
3.3686563166423236,
5.49936189020219,
3.3679493448612106
],
[
4.369356496079607,
2.931184853841432,
6.7141440897582925
],
[
4.33166498685644,
2.9836200957225425,
1.5395393758440534
],
[
4.996868732469837,
2.588691194467128,
9.147820224327626
],
[
5.144737319660342,
7.779612705759579,
9.931692226610934
],
[
4.801860123685359,
2.4963202539255898,
3.973015793319176
],
[
5.064594067331026,
7.773168977214872,
4.9767003722777465
],
[
5.77473641656368,
5.338117770529329,
5.188846704280883
],
[
5.977239542923442,
1.1165361649051415,
7.291667463210053
],
[
5.874058702920573,
1.1304316610075287,
2.1158383671297614
],
[
3.4745237966317783,
5.4741029681782045,
8.505112031115955
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-06-04 20:43:27
|
[
0.11538461538461539,
0.11538461538461539,
0.6153846153846154,
0.15384615384615385
] |
[
[
-0.05308707,
0.04886342,
-0.00622207
],
[
0.04886331,
0.25515889,
-0.7378928
],
[
-0.0062221,
-0.73789272,
0.29674071
]
] | -366.112589
|
[
0,
0.001,
0.001,
0.001,
0.001,
0.001,
2.735,
2.739,
2.769,
0.925,
2.77,
2.762,
0.013,
0.007,
0.009,
0.012,
0.01,
0.015,
0.016,
0.009,
0.006,
0.014,
0.006,
0.003,
0.012,
0.024,
0.016,
0.013,
0.007,
0.025,
0.005,
0.001,
0.017,
-0.011,
-0.01,
0.006,
0.025,
0.008,
0.001,
-0.006,
-0.002,
0.015,
0.014,
0.021,
-0.005,
0.002,
0.013,
0.026,
0.011,
0.012,
0.011,
0.01
] |
[
[
-0.0102847,
-0.0106397,
-0.01963739
],
[
0.01660475,
-0.02049769,
0.01955601
],
[
0.01238335,
0.01120393,
-0.00211546
],
[
-0.00218338,
0.00303099,
-0.00971978
],
[
-0.01843266,
0.00924702,
-0.00583008
],
[
-0.01298558,
-0.00877025,
0.00753319
],
[
-0.00274898,
0.0214552,
0.01626829
],
[
0.02681669,
-0.01303935,
0.00444058
],
[
-0.00163321,
-0.00389399,
0.00697617
],
[
0.016055,
-0.01365741,
0.00504885
],
[
0.00667461,
-0.0052908,
-0.0009051
],
[
-0.00797728,
0.00051164,
-0.01034809
],
[
0.01861108,
0.03950415,
-0.02263017
],
[
0.03647986,
0.01520918,
0.00765518
],
[
0.02649324,
-0.02936943,
0.00439818
],
[
0.0261968,
-0.02481288,
-0.02642555
],
[
-0.04471749,
-0.01614426,
0.04597058
],
[
-0.0478062,
0.03999078,
-0.03243939
],
[
-0.02340858,
-0.04746973,
-0.02097025
],
[
-0.02798446,
0.00145883,
0.02335537
],
[
0.02666947,
-0.02531238,
0.00308645
],
[
-0.0018665,
-0.01340093,
0.00333169
],
[
-0.0169341,
-0.0131573,
0.01182363
],
[
-0.02821339,
0.00425758,
-0.01397596
],
[
-0.01964173,
-0.01732258,
0.00913067
],
[
-0.02209193,
0.00529338,
0.00302451
],
[
0.01328755,
0.01844313,
-0.00720805
],
[
0.02422696,
0.02570634,
0.01980281
],
[
0.02119626,
0.01445498,
0.02541231
],
[
0.02085959,
0.01300466,
0.02667617
],
[
0.03215311,
0.00235545,
-0.0349494
],
[
0.024227,
0.00640712,
-0.00221126
],
[
-0.01966379,
-0.03107837,
-0.02472651
],
[
0.04971539,
-0.01394236,
-0.01653286
],
[
0.0176058,
-0.01814054,
-0.00191135
],
[
0.0188486,
0.05529883,
-0.00340833
],
[
0.01207569,
0.02297923,
-0.02000857
],
[
-0.00854187,
-0.01413681,
0.01268601
],
[
0.03812359,
-0.01962627,
-0.02055483
],
[
0.04563868,
-0.03030884,
-0.05460446
],
[
-0.05575277,
-0.02287029,
-0.00100791
],
[
0.00177574,
-0.00234432,
-0.00670726
],
[
-0.01955304,
0.00862784,
0.00487291
],
[
-0.0267923,
0.03096128,
-0.03603499
],
[
-0.04913823,
0.03739338,
0.02980039
],
[
-0.02060511,
-0.01079356,
0.01020433
],
[
-0.00913371,
0.01579376,
-0.00145017
],
[
-0.00147833,
-0.00583019,
0.01500283
],
[
-0.02561169,
-0.03792943,
0.01380033
],
[
-0.01759764,
0.04787599,
0.02169587
],
[
-0.03094583,
0.03839764,
-0.00607697
],
[
0.04100566,
-0.01908263,
0.05083686
]
] | 15.086
| 2.051113
|
pbe
| true
|
c4763494d838f1ed44e587bb312b67f2_4_Li6Mo6P8O32
|
[
"Li",
"Mo",
"O",
"P"
] | 76
|
A13B4CD
|
LiMoO13P4
|
Li4 Mo4 O52 P16
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.221069,
0,
0
],
[
0,
8.197171,
0
],
[
0,
0,
17.399866
]
] |
mp-26401
|
[
[
1.8239987029859999,
6.173650155624001,
8.680740947801999
],
[
1.786543018083,
2.023529041547,
17.380673947802
],
[
5.434525981917,
6.122106344376,
8.719107652332001
],
[
5.397070297014,
2.075064655624,
0.019192052198
],
[
1.6813898113049999,
2.2364997412980006,
12.40984542919
],
[
1.9291446886949999,
5.960671258702001,
3.7099124291899996
],
[
5.291931532374,
1.8620857587020003,
4.990003170943999
],
[
5.539671967626,
6.3350852412980005,
13.689936170944
],
[
6.716272950486,
6.801471482514001,
1.297299209228
],
[
6.561084956607,
3.2519898762910002,
10.026098586922
],
[
6.518950018992,
6.9567914786220015,
5.76153062925
],
[
6.501251178873,
3.196396662569,
14.581714103176
],
[
0.5047960495139999,
2.7028859825140006,
7.402633790772
],
[
0.659984043393,
7.350575376291001,
16.073700413078
],
[
0.702118981008,
2.8582141757930004,
2.938384970884
],
[
0.719825042196,
7.294982162569001,
11.518084896824
],
[
2.8907094578040002,
0.9021888374310001,
2.818151896824
],
[
2.9084082979229997,
5.338965021378,
11.63833537075
],
[
4.330359542196,
5.000774337431,
5.8817811031759994
],
[
3.1057384504859997,
5.494285017486001,
16.102566790772
],
[
4.115337770583,
1.395707714657,
9.997232209228
],
[
4.270525764462,
4.945181123709,
1.326165586922
],
[
4.312653481008,
1.2403795213780002,
14.46146362925
],
[
2.9505432355380004,
0.8465956237090001,
7.373767413078
],
[
2.8393315518690003,
7.614762000450002,
7.7251403070819995
],
[
7.081644599748,
7.01858175362,
14.807285965999998
],
[
6.5363672374199995,
7.011622355441001,
7.239231649166
],
[
6.6092639289749995,
6.754690227617,
12.074845809091999
],
[
7.206309134964,
2.316709059533,
8.891818722248
],
[
0.13942440025199998,
2.9200044507910006,
11.292513034
],
[
0.604822297302,
6.606141094755,
5.048623319498
],
[
0.6118050710249999,
2.656112924788,
14.024970590773998
],
[
0.68470176258,
2.9130450526120004,
1.4607013508339999
],
[
0.70557065199,
6.481740827659001,
2.1824825922459996
],
[
0.7712101692000001,
0.5824171967210001,
16.425073307082
],
[
0.844417366722,
7.336574608223001,
10.049344807897999
],
[
0.930839120514,
0.47873118074200005,
12.24967966266
],
[
1.1742974618489999,
4.205058554119001,
3.6268802686379997
],
[
1.135217036421,
4.03104081096,
7.324595391762
],
[
1.4944796613090001,
1.4674329609070003,
7.120233965592
],
[
1.754950841208,
1.7994183864070001,
3.5420559218879997
],
[
1.855590879861,
6.397752613593001,
12.241988921888
],
[
2.11606205976,
6.729729841922,
15.820166965592
],
[
2.475317463579,
4.166121991869001,
16.024528391762
],
[
2.43624425922,
3.9921124458810007,
12.326813268638
],
[
2.679688158417,
7.718431622087001,
3.5497466626599996
],
[
2.7661243543469998,
0.8606045889480001,
1.349411807898
],
[
0.014752643967,
6.415302756704,
17.207997677618
],
[
2.904971069079,
1.7154301723410004,
10.882415592246
],
[
2.92583273742,
5.284134144559,
10.160634350834
],
[
2.998736650044,
5.541058075212001,
5.3250375907739995
],
[
3.005712202698,
1.591029905245,
13.748556319498
],
[
3.4711173208169996,
5.277174746380001,
2.5925800339999996
],
[
3.6252943650360003,
5.880461940467001,
0.191868322382
],
[
3.5957818560329997,
1.781876440467,
8.508064677618
],
[
3.749958900252,
1.17858924638,
6.107352966
],
[
4.215356797302,
5.689615405245001,
12.351242680501999
],
[
4.222332349956,
1.442480772383,
3.3748954092259997
],
[
4.295243483649,
1.1855404473880002,
15.939164649165999
],
[
4.316097930921,
5.814015672341,
15.217400807619999
],
[
4.3817446692,
3.5161765004500003,
0.974792692918
],
[
4.454944645653,
4.959181891777001,
7.350521192102
],
[
4.541373620513999,
3.6198461220870004,
5.150186337339999
],
[
4.7848247407799995,
8.090697945881,
13.772985731361999
],
[
4.745751536421,
0.06754468904000001,
10.075270608237998
],
[
5.10500694024,
2.631144341922,
10.279632034408
],
[
5.365478120139,
2.2991589164220003,
13.857792678246
],
[
5.466125379861,
5.898003886407,
5.157877078112
],
[
5.726589338691,
5.566026658078001,
1.5796990344079997
],
[
6.08584474251,
8.129634508131002,
1.375355008104
],
[
6.046771538151,
0.10646485694800001,
5.073052731362
],
[
6.2902298794860005,
4.577324877913,
13.850119337339999
],
[
6.376651633278,
3.2379891082230006,
16.050454192102
],
[
6.4498588308,
4.68099449955,
9.674708293052
],
[
6.51549834801,
2.383147130488,
6.51746780762
],
[
6.616239481629,
2.5075637919260005,
3.651309680502
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Mo",
"Mo",
"Mo",
"Mo",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-06-06 17:42:21
|
[
0.05263157894736842,
0.05263157894736842,
0.6842105263157895,
0.21052631578947367
] |
[
[
-0.21874375,
-0.02236056,
-0.00176096
],
[
-0.02236061,
-0.05041219,
0.00343003
],
[
-0.00176092,
0.00343,
-0.0021237
]
] | -534.876906
|
[
0,
0,
0,
0,
-0.966,
-0.966,
0.967,
0.967,
0,
-0.003,
-0.001,
-0.004,
0,
0.003,
0.002,
0.005,
0.004,
0.002,
-0.004,
0,
0,
-0.003,
-0.001,
0.003,
-0.001,
0.014,
-0.005,
0.01,
0,
-0.015,
-0.016,
-0.01,
0.004,
-0.024,
-0.001,
0.002,
0.025,
0.027,
0.002,
-0.001,
0.003,
0.002,
0,
0.002,
0.027,
0.025,
0.002,
0,
-0.024,
0.004,
-0.01,
-0.017,
-0.015,
0,
0,
0.014,
0.016,
0.01,
-0.005,
0.023,
0.001,
-0.003,
-0.025,
-0.028,
-0.002,
0,
-0.003,
-0.003,
0,
-0.002,
-0.028,
-0.025,
-0.003,
0.001,
0.023,
0.016
] |
[
[
0.02756737,
0.01085186,
0.01961508
],
[
-0.0274544,
-0.01078829,
0.01983456
],
[
0.02726339,
-0.0107698,
-0.02001229
],
[
-0.02740975,
0.01066813,
-0.01998569
],
[
-0.00530928,
-0.00425491,
-0.00817964
],
[
0.00533564,
0.00448702,
-0.00730401
],
[
-0.00194839,
0.00345907,
0.0084035
],
[
0.00333194,
-0.00377212,
0.00862605
],
[
0.00807291,
-0.00510864,
0.00346893
],
[
-0.00064052,
0.00224496,
0.00417412
],
[
-0.01073169,
0.00937125,
-0.00345716
],
[
-0.00792748,
-0.00957844,
-0.00827503
],
[
-0.0083076,
-0.00705035,
-0.00267101
],
[
0.00005496,
0.00312739,
-0.00409201
],
[
0.01085794,
0.00971422,
0.00446271
],
[
0.00570429,
-0.01248387,
0.00795341
],
[
-0.00662105,
0.01434488,
0.00771559
],
[
-0.00888856,
-0.00912944,
0.00291973
],
[
0.0081611,
0.00831255,
-0.00865245
],
[
0.00853655,
0.00613355,
-0.00307526
],
[
-0.0089671,
0.00528771,
0.00291644
],
[
-0.00032213,
-0.00258997,
0.00479971
],
[
0.00970574,
-0.00963543,
-0.00323846
],
[
0.00054381,
-0.00352995,
-0.00360577
],
[
-0.00221713,
0.00915194,
-0.00192681
],
[
-0.00384786,
-0.0053427,
-0.00010881
],
[
-0.01248618,
0.01790935,
-0.00837184
],
[
-0.00440581,
-0.01248571,
-0.0054476
],
[
0.00248648,
-0.00330206,
-0.00337445
],
[
0.00332306,
-0.00590946,
0.00044055
],
[
0.00759289,
0.00715187,
0.00034441
],
[
0.00527941,
-0.01567933,
0.00439162
],
[
0.01207798,
0.01781007,
0.00775897
],
[
0.00331314,
-0.00042014,
-0.00237953
],
[
0.00196149,
-0.00949537,
-0.00221762
],
[
0.00854906,
-0.00578781,
0.00050786
],
[
-0.00187066,
-0.00279849,
0.00893031
],
[
0.00637093,
0.01569545,
0.01801766
],
[
-0.005895,
0.01212737,
-0.00148798
],
[
0.00087327,
0.00941991,
-0.00136306
],
[
-0.00523246,
0.00609313,
0.00658171
],
[
0.00393415,
-0.00585914,
0.00676773
],
[
-0.00067613,
-0.00911407,
-0.00158791
],
[
0.0061388,
-0.01208593,
-0.00088815
],
[
-0.00593308,
-0.0171621,
0.01659811
],
[
0.00135985,
0.00326498,
0.00668479
],
[
-0.00784364,
0.00548132,
0.00052548
],
[
-0.00178958,
-0.00290468,
0.00212592
],
[
-0.00287912,
0.00185064,
-0.00236157
],
[
-0.01204048,
-0.0181239,
0.00902574
],
[
-0.00661242,
0.0151243,
0.00364372
],
[
-0.00678788,
-0.00571659,
-0.0001186
],
[
-0.00292923,
0.00650403,
-0.00081237
],
[
-0.00222044,
0.00335444,
-0.00216598
],
[
0.00153071,
0.00276588,
0.00156109
],
[
0.00539923,
0.0050575,
-0.00133455
],
[
0.00858998,
-0.00732462,
0.00046234
],
[
0.0056782,
0.01006215,
-0.00475398
],
[
0.01199153,
-0.018443,
-0.00823012
],
[
0.00379716,
0.00009668,
0.00195127
],
[
0.00217003,
0.00894674,
0.00180169
],
[
0.00712481,
0.00602134,
0.00024706
],
[
0.00027749,
0.00782514,
-0.01052015
],
[
0.00712828,
-0.01453503,
-0.01497591
],
[
-0.00596845,
-0.0119053,
0.00069714
],
[
0.00083001,
-0.00884801,
0.00204883
],
[
-0.00274248,
-0.00493899,
-0.00673804
],
[
0.00260486,
0.00486502,
-0.00695953
],
[
-0.00014187,
0.00923746,
0.00190408
],
[
0.00612945,
0.01124117,
0.00056004
],
[
-0.00848813,
0.01338003,
-0.01381937
],
[
0.00047407,
-0.00545028,
-0.00938666
],
[
-0.00787697,
-0.00539234,
-0.00060688
],
[
-0.00185736,
-0.00975403,
0.00216533
],
[
-0.00480604,
0.00093306,
0.00235047
],
[
-0.01004561,
0.00809673,
0.00150252
]
] | -0.008
| 0.562845
|
pbe
| true
|
1d6e7ba71cca4f53e3c6f6d1cb76c0e9_19_Li4Mo4P16O52
|
[
"Li",
"Mo",
"O",
"P"
] | 144
|
A8B2CD
|
LiMoO8P2
|
Li12 Mo12 O96 P24
| 4
|
[
1,
1,
1
] | 3
|
[
[
15.84328532,
0,
-4.05536479
],
[
0,
12.15979273,
0
],
[
-0.01807751,
0,
10.12767112
]
] |
mp-25983
|
[
[
0.35378834270615134,
5.349525224156479,
9.069425549002752
],
[
2.2513789112603515,
11.44725805952455,
5.509913293656424
],
[
3.335873343991655,
0.7535787132583627,
3.574241216668615
],
[
5.643147483739648,
5.3673616945245515,
7.653910991343577
],
[
4.576730561008345,
6.833475078258362,
-0.5380880516686143
],
[
7.5407380522938485,
11.429421589156478,
4.094398735997249
],
[
8.284469757706152,
0.7303711408435212,
1.9779075940027513
],
[
11.248477248991655,
5.326317651741637,
6.610394381668614
],
[
10.182060326260352,
6.792431035475448,
-1.5816046613435757
],
[
12.489334466008344,
11.406214016741636,
2.498065113331387
],
[
13.573828898739647,
0.7125346704754479,
0.5623930363435766
],
[
15.471419467293847,
6.8102675058435205,
-2.9971192190027507
],
[
1.4003019612680927,
9.69865432938582,
7.797260266997328
],
[
1.1770915162510263,
3.4593562142716676,
6.749986168823123
],
[
3.7754181548472716,
2.387109704071868,
0.9445284887198934
],
[
4.137185750152728,
8.467006069071868,
2.091624676280107
],
[
6.717434878748974,
9.539252579271666,
6.413838116176878
],
[
6.494224433731906,
3.6187579643858188,
5.366564018002673
],
[
9.330983376268094,
8.54103476561418,
0.7057423119973273
],
[
9.107772931251025,
2.6205401507283326,
-0.3415317861768776
],
[
11.688022059847272,
3.6927866609281317,
3.9806816537198944
],
[
12.049789655152729,
9.772683025928131,
5.127777841280107
],
[
14.648116293748974,
8.700436515728333,
-0.6776798388231215
],
[
14.424905848731905,
2.4611384006141805,
-1.7249539369973264
],
[
-0.003554856362613901,
3.4636345157457904,
8.460343394064544
],
[
0.4987870092170942,
9.861562355733666,
9.633046051608616
],
[
0.3123230128930489,
1.6854286213913636,
6.219091693269757
],
[
0.7051494779686419,
11.539846612504446,
7.063773053325944
],
[
0.5616160549030703,
7.8257010324502145,
4.391244741203754
],
[
1.5179164633377367,
5.413127384824525,
7.399961414294463
],
[
0.497392866718378,
3.2686008033969927,
2.917941117395443
],
[
1.8933050925994102,
7.745585873254827,
8.106491837813268
],
[
0.552585707523634,
11.171921075986834,
1.6076790555636522
],
[
1.958693669151162,
9.448386704127833,
5.798308154642342
],
[
1.6332845742225652,
12.039878447601396,
3.7515733421609867
],
[
2.5896646241676295,
2.7961468918199732,
7.424538605387104
],
[
2.8787095715439857,
10.396147701048038,
8.265840789736927
],
[
2.0411837376971262,
3.7390727903569494,
4.899525481800459
],
[
1.1525074727392894,
5.7289545325863065,
0.6628747986201756
],
[
2.564758855471592,
6.9899866888364475,
5.735026451581553
],
[
2.333931378755891,
5.050154896679625,
2.813853749941391
],
[
3.9105662282223843,
6.261886875676963,
7.770538750875751
],
[
2.926652161447195,
8.422666965654978,
3.73047622945066
],
[
2.376776529259873,
9.413636083670257,
1.183674640866208
],
[
2.9475432187750195,
2.5968229614001768,
2.8486148220531393
],
[
2.4540743103828064,
1.6241680720093328,
0.20209701142729267
],
[
3.983960166777615,
0.1819905106769634,
5.39328553412425
],
[
3.4305413797522264,
6.693219894581015,
1.2244290543951477
],
[
3.2519574215073854,
4.317765230242924,
0.5337881894159611
],
[
5.329767539528407,
0.9100903238364478,
7.428797833418448
],
[
5.853342657302874,
9.818969155356948,
8.264298803199543
],
[
5.015816823456014,
4.316251336048039,
4.897983495263074
],
[
5.30486177083237,
8.876043256819974,
5.739285679612896
],
[
5.9358327258488375,
3.3684903391278325,
7.365516130357659
],
[
4.660646483492615,
10.397661595242925,
2.50236497558404
],
[
4.482062525247774,
0.6133235295810145,
1.8117241106048527
],
[
6.00122130240059,
1.665689508254827,
5.057332447186734
],
[
5.458529594617194,
7.7040644370093325,
2.834056153572708
],
[
6.376625774947584,
11.493023749824525,
5.763858815340748
],
[
4.965060686224981,
8.676719326400177,
0.18753834294686147
],
[
5.535827375740126,
3.3337397186702566,
1.8524785241337927
],
[
4.985951743552804,
2.342770600654978,
-0.6943230644506598
],
[
5.578672526244109,
11.130051261679625,
0.2222994150586097
],
[
7.189376917031359,
5.4599502475044455,
6.1000512316740565
],
[
7.58220338210695,
7.765324986391364,
6.944732591730244
],
[
6.760096432260711,
11.808850897586307,
2.3732783663798247
],
[
6.279319330777435,
5.959982082601395,
-0.7154201771609863
],
[
7.395739385782905,
3.781665990733666,
3.5307782333913846
],
[
8.47421995990307,
10.413988062549786,
7.427397906203755
],
[
7.898081251362613,
9.54353088074579,
4.703480890935457
],
[
8.40999677171838,
2.811295561603007,
5.9540942823954435
],
[
7.360018197476366,
5.092024710986834,
1.428474109436348
],
[
8.465189612523634,
7.067768019013166,
4.643832220563653
],
[
7.4152110382816225,
9.348497168396992,
0.11821204760455747
],
[
7.927126558637386,
2.6162618492542093,
1.368825439064544
],
[
7.35098785009693,
1.7458046674502141,
-1.3550915762037536
],
[
8.429468424217095,
8.378126739266333,
2.5415280966086162
],
[
9.545888479222564,
6.199810647398603,
6.787726507160987
],
[
9.065111377739289,
0.35094183241369314,
3.6990279636201757
],
[
8.243004427893048,
4.394467743608637,
-0.872426261730243
],
[
8.635830892968642,
6.699842482495554,
-0.027744901674056213
],
[
10.246535283755891,
1.0297414683203747,
5.850006914941391
],
[
10.839256066447195,
9.817022129345021,
6.766629394450661
],
[
10.289380434259872,
8.826053011329742,
4.219827805866209
],
[
10.86014712377502,
3.483073403599823,
5.884767987053139
],
[
9.448597878337734,
0.6667689801754743,
0.3084434592944638
],
[
10.366678215382807,
4.455728292990667,
3.238250176427293
],
[
9.82398650759941,
10.494103221745172,
1.0149738828132668
],
[
11.343145284752227,
11.546469200418985,
4.260582219395148
],
[
11.164561326507387,
1.7621311347570758,
3.5699413544159615
],
[
9.88937508415116,
8.791302390872167,
-1.2932098003576584
],
[
10.52034603916763,
3.2837494731800265,
0.333020650387104
],
[
10.809390986543987,
7.843541393951961,
1.174322834736927
],
[
9.971865152697127,
2.3408235746430504,
-2.1919924731995413
],
[
10.495440270471592,
11.249702406163552,
-1.356491503418448
],
[
12.573250388492612,
7.842027499757076,
5.53851814058404
],
[
12.394666430247772,
5.466572835418986,
4.847877275604853
],
[
11.841247643222385,
11.977802219323037,
0.6790207958757509
],
[
13.371133499617192,
10.535624657990667,
5.870209318572709
],
[
12.87766459122498,
9.562969768599823,
3.2236915079468624
],
[
13.448431280740127,
2.7461566463297427,
4.888631689133793
],
[
12.898555648552804,
3.7371257643450213,
2.341830100549341
],
[
11.914641581777616,
5.897905854323036,
-1.6982324208757504
],
[
13.491276431244108,
7.109637833320374,
3.25845258005861
],
[
13.260448954528407,
5.169806041163552,
0.33727987841844853
],
[
14.67270033726071,
6.430838197413693,
5.409431531379826
],
[
13.784024072302874,
8.420719939643051,
1.172780848199542
],
[
12.946498238456014,
1.763645028951961,
-2.193534459736926
],
[
13.23554318583237,
9.363645838180025,
-1.3522322753871032
],
[
14.191923235777436,
0.1199142823986042,
2.320732987839014
],
[
13.866514140848839,
2.7114060258721673,
0.2739981753576592
],
[
15.272622102476365,
0.9878716540131659,
4.464627274436348
],
[
13.93190271740059,
4.414206856745173,
-2.0341855078132665
],
[
15.32781494328162,
8.891191926603007,
3.1543652126045583
],
[
14.307291346662264,
6.746665345175474,
-1.327655084294463
],
[
15.263591755096929,
4.334091697549785,
1.6810615887962468
],
[
15.120058332031359,
0.6199461174955544,
-0.991466723325943
],
[
15.51288479710695,
10.474364108608636,
-0.14678536326975594
],
[
15.326420800782905,
2.2982303742663337,
-3.560739721608616
],
[
15.828762666362614,
8.69615821425421,
-2.3880370640645423
],
[
0.3164245299773157,
11.648836901908199,
3.1376174065268287
],
[
2.5205986644852025,
6.5904038615338445,
7.293174046024779
],
[
0.9198449901496794,
9.73530297189062,
0.9725480696580043
],
[
1.9492718512842768,
8.20426979234854,
4.86400796043519
],
[
1.889615617811696,
3.6038098095849027,
3.3967388018193136
],
[
2.5056839275852627,
5.459114018558403,
1.255493353367204
],
[
5.945254543715723,
2.12437342734854,
8.29981632456481
],
[
5.373927730514797,
0.5105074965338452,
5.870650238975222
],
[
5.406919977414738,
11.539010383558402,
1.780659811632797
],
[
6.022988287188303,
9.683706174584902,
-0.36058563681931316
],
[
6.99275891485032,
3.65540660689062,
2.063605095341996
],
[
8.229028434977316,
6.5908521930918,
6.173770571526829
],
[
7.596179375022683,
5.568940536908199,
-0.10146424152682817
],
[
8.832448895149678,
8.504386123109379,
4.008701234658004
],
[
9.802219522811697,
2.476086555415097,
6.432891966819314
],
[
10.418287832585262,
0.6207823464415965,
4.291646518367204
],
[
10.451280079485203,
11.649285233466154,
0.20165609102477935
],
[
9.879953266284277,
10.035419302651459,
-2.227509994564811
],
[
13.319523882414737,
6.700678711441596,
4.8168129766327965
],
[
13.935592192188302,
8.555982920415097,
2.675567528180687
],
[
13.875935958715722,
3.9555229376514593,
1.2082983695648117
],
[
14.905362819850321,
2.4244897581093796,
5.099758260341996
],
[
13.304609145514796,
5.569388868466155,
-1.2208677160247785
],
[
15.508783280022685,
0.5109558280918003,
2.934688923473172
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P"
] |
2014-03-05 04:05:13
|
[
0.08333333333333333,
0.08333333333333333,
0.6666666666666666,
0.16666666666666666
] |
[
[
0.09695562,
0,
0.12262803
],
[
0,
-0.05377537,
0
],
[
0.12263006,
0,
0.08065982
]
] | -1,013.974897
|
[] |
[
[
0.00257771,
0.00799037,
-0.00562246
],
[
0.00187895,
0.00715203,
0.00776046
],
[
0.00555759,
-0.00586243,
-0.00161702
],
[
-0.00187895,
0.00715203,
-0.00776046
],
[
-0.00555759,
-0.00586243,
0.00161702
],
[
-0.00257771,
0.00799037,
0.00562246
],
[
0.00257771,
-0.00799037,
-0.00562246
],
[
0.00555759,
0.00586243,
-0.00161702
],
[
0.00187895,
-0.00715203,
0.00776046
],
[
-0.00555759,
0.00586243,
0.00161702
],
[
-0.00187895,
-0.00715203,
-0.00776046
],
[
-0.00257771,
-0.00799037,
0.00562246
],
[
-0.00733538,
0.00553886,
0.00334337
],
[
0.00139198,
0.00232469,
-0.00462629
],
[
0.00317386,
-0.00163503,
-0.00239792
],
[
-0.00317386,
-0.00163503,
0.00239792
],
[
-0.00139198,
0.00232469,
0.00462629
],
[
0.00733538,
0.00553886,
-0.00334337
],
[
-0.00733538,
-0.00553886,
0.00334337
],
[
0.00139198,
-0.00232469,
-0.00462629
],
[
0.00317386,
0.00163503,
-0.00239792
],
[
-0.00317386,
0.00163503,
0.00239792
],
[
-0.00139198,
-0.00232469,
0.00462629
],
[
0.00733538,
-0.00553886,
-0.00334337
],
[
0.00089053,
0.00662226,
-0.00587141
],
[
0.00295853,
-0.00045158,
0.01488669
],
[
-0.00170219,
0.00293987,
-0.01253346
],
[
-0.00865253,
0.00133355,
-0.0013275
],
[
0.00116563,
0.00128021,
0.00526556
],
[
-0.00329731,
0.00381862,
-0.00314514
],
[
0.00489725,
-0.01290808,
-0.01581468
],
[
-0.01121353,
0.00661658,
0.00900834
],
[
0.00320731,
-0.00963375,
0.00729916
],
[
-0.01009833,
0.00794017,
0.00547099
],
[
0.0115504,
-0.00738547,
0.00562061
],
[
-0.00630578,
0.00513432,
-0.02233707
],
[
-0.00681065,
0.00455719,
-0.00789333
],
[
-0.00514663,
0.00510279,
-0.02072617
],
[
-0.0017188,
-0.00387379,
-0.00728776
],
[
-0.00365555,
0.01191341,
0.00193037
],
[
-0.00112146,
-0.0049509,
-0.00822696
],
[
-0.00473633,
0.00866124,
0.00060865
],
[
-0.00004031,
0.00616841,
0.01685952
],
[
0.00427401,
-0.01143533,
0.0107905
],
[
0.00843711,
-0.0018616,
-0.00031054
],
[
0.00286921,
-0.00275675,
0.00401005
],
[
0.00473633,
0.00866124,
-0.00060865
],
[
-0.00413288,
-0.00236248,
-0.00144694
],
[
0.0028523,
-0.00118404,
-0.00950612
],
[
0.00365555,
0.01191341,
-0.00193037
],
[
0.00514663,
0.00510279,
0.02072617
],
[
0.00681065,
0.00455719,
0.00789333
],
[
0.00630578,
0.00513432,
0.02233707
],
[
0.01009833,
0.00794017,
-0.00547099
],
[
-0.0028523,
-0.00118404,
0.00950612
],
[
0.00413288,
-0.00236248,
0.00144694
],
[
0.01121353,
0.00661658,
-0.00900834
],
[
-0.00286921,
-0.00275675,
-0.00401005
],
[
0.00329731,
0.00381862,
0.00314514
],
[
-0.00843711,
-0.0018616,
0.00031054
],
[
-0.00427401,
-0.01143533,
-0.0107905
],
[
0.00004031,
0.00616841,
-0.01685952
],
[
0.00112146,
-0.0049509,
0.00822696
],
[
0.00865253,
0.00133355,
0.0013275
],
[
0.00170219,
0.00293987,
0.01253346
],
[
0.0017188,
-0.00387379,
0.00728776
],
[
-0.0115504,
-0.00738547,
-0.00562061
],
[
-0.00295853,
-0.00045158,
-0.01488669
],
[
0.00116563,
-0.00128021,
0.00526556
],
[
-0.00089053,
0.00662226,
0.00587141
],
[
0.00489725,
0.01290808,
-0.01581468
],
[
-0.00320731,
-0.00963375,
-0.00729916
],
[
0.00320731,
0.00963375,
0.00729916
],
[
-0.00489725,
-0.01290808,
0.01581468
],
[
0.00089053,
-0.00662226,
-0.00587141
],
[
-0.00116563,
0.00128021,
-0.00526556
],
[
0.00295853,
0.00045158,
0.01488669
],
[
0.0115504,
0.00738547,
0.00562061
],
[
-0.0017188,
0.00387379,
-0.00728776
],
[
-0.00170219,
-0.00293987,
-0.01253346
],
[
-0.00865253,
-0.00133355,
-0.0013275
],
[
-0.00112146,
0.0049509,
-0.00822696
],
[
-0.00004031,
-0.00616841,
0.01685952
],
[
0.00427401,
0.01143533,
0.0107905
],
[
0.00843711,
0.0018616,
-0.00031054
],
[
-0.00329731,
-0.00381862,
-0.00314514
],
[
0.00286921,
0.00275675,
0.00401005
],
[
-0.01121353,
-0.00661658,
0.00900834
],
[
-0.00413288,
0.00236248,
-0.00144694
],
[
0.0028523,
0.00118404,
-0.00950612
],
[
-0.01009833,
-0.00794017,
0.00547099
],
[
-0.00630578,
-0.00513432,
-0.02233707
],
[
-0.00681065,
-0.00455719,
-0.00789333
],
[
-0.00514663,
-0.00510279,
-0.02072617
],
[
-0.00365555,
-0.01191341,
0.00193037
],
[
-0.0028523,
0.00118404,
0.00950612
],
[
0.00413288,
0.00236248,
0.00144694
],
[
-0.00473633,
-0.00866124,
0.00060865
],
[
-0.00286921,
0.00275675,
-0.00401005
],
[
-0.00843711,
0.0018616,
0.00031054
],
[
-0.00427401,
0.01143533,
-0.0107905
],
[
0.00004031,
-0.00616841,
-0.01685952
],
[
0.00473633,
-0.00866124,
-0.00060865
],
[
0.00112146,
0.0049509,
0.00822696
],
[
0.00365555,
-0.01191341,
-0.00193037
],
[
0.0017188,
0.00387379,
0.00728776
],
[
0.00514663,
-0.00510279,
0.02072617
],
[
0.00681065,
-0.00455719,
0.00789333
],
[
0.00630578,
-0.00513432,
0.02233707
],
[
-0.0115504,
0.00738547,
-0.00562061
],
[
0.01009833,
-0.00794017,
-0.00547099
],
[
-0.00320731,
0.00963375,
-0.00729916
],
[
0.01121353,
-0.00661658,
-0.00900834
],
[
-0.00489725,
0.01290808,
0.01581468
],
[
0.00329731,
-0.00381862,
0.00314514
],
[
-0.00116563,
-0.00128021,
-0.00526556
],
[
0.00865253,
-0.00133355,
0.0013275
],
[
0.00170219,
-0.00293987,
0.01253346
],
[
-0.00295853,
0.00045158,
-0.01488669
],
[
-0.00089053,
-0.00662226,
0.00587141
],
[
0.00288057,
-0.00563992,
0.01082464
],
[
-0.0001778,
0.00083562,
0.0075054
],
[
-0.01199644,
-0.00828542,
0.00655516
],
[
0.00361562,
0.00961404,
0.00429522
],
[
0.01091965,
-0.00684024,
-0.00012675
],
[
0.00119825,
-0.00052753,
-0.01142815
],
[
-0.00361562,
0.00961404,
-0.00429522
],
[
0.0001778,
0.00083562,
-0.0075054
],
[
-0.00119825,
-0.00052753,
0.01142815
],
[
-0.01091965,
-0.00684024,
0.00012675
],
[
0.01199644,
-0.00828542,
-0.00655516
],
[
0.00288057,
0.00563992,
0.01082464
],
[
-0.00288057,
-0.00563992,
-0.01082464
],
[
-0.01199644,
0.00828542,
0.00655516
],
[
0.01091965,
0.00684024,
-0.00012675
],
[
0.00119825,
0.00052753,
-0.01142815
],
[
-0.0001778,
-0.00083562,
0.0075054
],
[
0.00361562,
-0.00961404,
0.00429522
],
[
-0.00119825,
0.00052753,
0.01142815
],
[
-0.01091965,
0.00684024,
0.00012675
],
[
-0.00361562,
-0.00961404,
-0.00429522
],
[
0.01199644,
0.00828542,
-0.00655516
],
[
0.0001778,
-0.00083562,
-0.0075054
],
[
-0.00288057,
0.00563992,
-0.01082464
]
] | null | 0.843585
|
pbe
| true
|
0e4c9e50889e8c66c52981aecd6e313b_14_Li12Mo12P24O96
|
[
"Cd",
"K",
"Sn"
] | 3
|
ABC
|
CdKSn
|
Cd1 K1 Sn1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.755672,
3.755672
],
[
3.755672,
0,
3.755672
],
[
3.755672,
3.755672,
0
]
] |
oqmd-3542742
|
[
[
1.8778399999999988,
1.8778399999999988,
1.8778399999999988
],
[
5.633510000000003,
5.633510000000003,
5.633510000000003
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Cd",
"K",
"Sn"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.54913,
0,
0
],
[
0,
4.54913,
0
],
[
0,
0,
4.54913
]
] | -5.75417
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | null |
pbe
| true
|
6c8179aae4711eb743cf1f58cc32ed56_216_K1Cd1Sn1
|
[
"Li",
"Mo",
"O",
"Rb"
] | 64
|
A5BCD
|
LiMoO5Rb
|
Li8 Mo8 O40 Rb8
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.93763592,
0,
0
],
[
0,
11.06544524,
0
],
[
0,
0,
12.9810766
]
] |
mp-1204616
|
[
[
6.41678884654596,
7.7834595216856,
8.15591696402848
],
[
2.44797088654596,
3.2819857183144006,
11.31569793597152
],
[
1.52084707345404,
8.814708338314402,
1.6653786640284802
],
[
5.48966503345404,
2.2507369016856,
4.82515963597152
],
[
1.52084707345404,
3.2819857183144006,
4.82515963597152
],
[
5.48966503345404,
7.7834595216856,
1.6653786640284802
],
[
6.41678884654596,
2.2507369016856,
11.31569793597152
],
[
2.44797088654596,
8.814708338314402,
8.15591696402848
],
[
7.810845362653628,
4.614672090977423,
8.781094440216568
],
[
3.842027402653627,
6.450773149022577,
10.69052045978343
],
[
0.1267905573463728,
0.9180505290225772,
2.2905561402165677
],
[
4.095608517346372,
10.147394710977425,
4.199982159783432
],
[
0.1267905573463728,
6.450773149022577,
4.199982159783432
],
[
4.095608517346372,
4.614672090977423,
2.2905561402165677
],
[
7.810845362653628,
10.147394710977425,
10.69052045978343
],
[
3.842027402653627,
0.9180505290225772,
8.781094440216568
],
[
0.49827318842411994,
6.896548926039622,
11.346287972790186
],
[
4.46709114842412,
4.16889631396038,
8.125326927209814
],
[
7.43936273157588,
9.701618933960379,
4.855749672790186
],
[
3.47054477157588,
1.363826306039621,
1.634788627209814
],
[
7.43936273157588,
4.16889631396038,
1.634788627209814
],
[
3.47054477157588,
6.896548926039622,
4.855749672790186
],
[
0.49827318842411994,
1.363826306039621,
8.125326927209814
],
[
4.46709114842412,
9.701618933960379,
11.346287972790186
],
[
7.471971254322472,
5.66440186097381,
10.41287054897982
],
[
3.503153294322473,
5.4010433790261905,
9.05874435102018
],
[
0.46566466567752723,
10.93376599902619,
3.9223322489798194
],
[
4.434482625677528,
0.13167924097380962,
2.56820605102018
],
[
0.46566466567752723,
5.4010433790261905,
2.56820605102018
],
[
4.434482625677528,
5.66440186097381,
3.9223322489798194
],
[
7.471971254322472,
0.13167924097380962,
9.05874435102018
],
[
3.503153294322473,
10.93376599902619,
10.41287054897982
],
[
7.674628703899536,
7.325326076733429,
12.880141460032103
],
[
3.705810743899536,
3.7401191632665713,
6.5914734399678965
],
[
0.263007216100464,
9.272841783266571,
6.389603160032103
],
[
4.231825176100464,
1.7926034567334288,
0.10093513996789599
],
[
0.263007216100464,
3.7401191632665713,
0.10093513996789599
],
[
4.231825176100464,
7.325326076733429,
6.389603160032103
],
[
7.674628703899536,
1.7926034567334288,
6.5914734399678965
],
[
3.705810743899536,
9.272841783266571,
12.880141460032103
],
[
0.5836596080373072,
8.390197912650684,
10.326927513998797
],
[
4.552477568037307,
2.6752473273493163,
9.144687386001204
],
[
7.353976311962693,
8.207969947349316,
3.836389213998796
],
[
3.3851583519626924,
2.8574752926506846,
2.6541490860012042
],
[
7.353976311962693,
2.6752473273493163,
2.6541490860012042
],
[
3.3851583519626924,
8.390197912650684,
3.836389213998796
],
[
0.5836596080373072,
2.8574752926506846,
9.144687386001204
],
[
4.552477568037307,
8.207969947349316,
10.326927513998797
],
[
2.172996414274349,
6.277150448521001,
11.64586058537741
],
[
6.141814374274349,
4.788294791479,
7.82575431462259
],
[
5.7646395057256505,
10.321017411479001,
5.15532228537741
],
[
1.7958215457256512,
0.7444278285210001,
1.33521601462259
],
[
5.7646395057256505,
4.788294791479,
1.33521601462259
],
[
1.7958215457256512,
6.277150448521001,
5.15532228537741
],
[
2.172996414274349,
0.7444278285210001,
7.82575431462259
],
[
6.141814374274349,
10.321017411479001,
11.64586058537741
],
[
1.1525221926979872,
6.01627427790407,
7.839715202884357
],
[
5.121340152697988,
5.04917096209593,
11.631899697115642
],
[
6.785113727302012,
10.581893582095931,
1.3491769028843579
],
[
2.816295767302013,
0.48355165790407006,
5.1413613971156416
],
[
6.785113727302012,
5.04917096209593,
5.1413613971156416
],
[
2.816295767302013,
6.01627427790407,
1.3491769028843579
],
[
1.1525221926979872,
0.48355165790407006,
11.631899697115642
],
[
5.121340152697988,
10.581893582095931,
7.839715202884357
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
|
[
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Rb",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-01-12 08:15:54
|
[
0.125,
0.125,
0.625,
0.125
] |
[
[
-3.69442933,
0,
0
],
[
0,
-4.990655,
0
],
[
0,
0,
-3.21465108
]
] | -363.278299
|
[
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.02,
-0.02,
-0.02,
-0.02,
-0.02,
-0.02,
-0.02,
-0.02,
0.143,
0.143,
0.143,
0.143,
0.143,
0.143,
0.143,
0.143,
0.044,
0.044,
0.044,
0.044,
0.044,
0.044,
0.044,
0.044,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.105,
0.105,
0.105,
0.105,
0.105,
0.105,
0.105,
0.105,
1.324,
1.324,
1.324,
1.324,
1.324,
1.324,
1.324,
1.324
] |
[
[
0.00390793,
-0.00728704,
-0.04025854
],
[
0.00390793,
0.00728704,
0.04025854
],
[
-0.00390793,
0.00728704,
-0.04025854
],
[
-0.00390793,
-0.00728704,
0.04025854
],
[
-0.00390793,
0.00728704,
0.04025854
],
[
-0.00390793,
-0.00728704,
-0.04025854
],
[
0.00390793,
-0.00728704,
0.04025854
],
[
0.00390793,
0.00728704,
-0.04025854
],
[
0.0778676,
0.00312219,
-0.05956436
],
[
0.0778676,
-0.00312219,
0.05956436
],
[
-0.0778676,
-0.00312219,
-0.05956436
],
[
-0.0778676,
0.00312219,
0.05956436
],
[
-0.0778676,
-0.00312219,
0.05956436
],
[
-0.0778676,
0.00312219,
-0.05956436
],
[
0.0778676,
0.00312219,
0.05956436
],
[
0.0778676,
-0.00312219,
-0.05956436
],
[
0.07191836,
-0.02101992,
-0.22172001
],
[
0.07191836,
0.02101992,
0.22172001
],
[
-0.07191836,
0.02101992,
-0.22172001
],
[
-0.07191836,
-0.02101992,
0.22172001
],
[
-0.07191836,
0.02101992,
0.22172001
],
[
-0.07191836,
-0.02101992,
-0.22172001
],
[
0.07191836,
-0.02101992,
0.22172001
],
[
0.07191836,
0.02101992,
-0.22172001
],
[
-0.00706941,
0.04754321,
0.06274376
],
[
-0.00706941,
-0.04754321,
-0.06274376
],
[
0.00706941,
-0.04754321,
0.06274376
],
[
0.00706941,
0.04754321,
-0.06274376
],
[
0.00706941,
-0.04754321,
-0.06274376
],
[
0.00706941,
0.04754321,
0.06274376
],
[
-0.00706941,
0.04754321,
-0.06274376
],
[
-0.00706941,
-0.04754321,
0.06274376
],
[
-0.07372429,
-0.03971782,
0.10851149
],
[
-0.07372429,
0.03971782,
-0.10851149
],
[
0.07372429,
0.03971782,
0.10851149
],
[
0.07372429,
-0.03971782,
-0.10851149
],
[
0.07372429,
0.03971782,
-0.10851149
],
[
0.07372429,
-0.03971782,
0.10851149
],
[
-0.07372429,
-0.03971782,
-0.10851149
],
[
-0.07372429,
0.03971782,
0.10851149
],
[
-0.00648416,
-0.2114985,
0.10760499
],
[
-0.00648416,
0.2114985,
-0.10760499
],
[
0.00648416,
0.2114985,
0.10760499
],
[
0.00648416,
-0.2114985,
-0.10760499
],
[
0.00648416,
0.2114985,
-0.10760499
],
[
0.00648416,
-0.2114985,
0.10760499
],
[
-0.00648416,
-0.2114985,
-0.10760499
],
[
-0.00648416,
0.2114985,
0.10760499
],
[
-0.07851424,
0.01319176,
0.10551643
],
[
-0.07851424,
-0.01319176,
-0.10551643
],
[
0.07851424,
-0.01319176,
0.10551643
],
[
0.07851424,
0.01319176,
-0.10551643
],
[
0.07851424,
-0.01319176,
-0.10551643
],
[
0.07851424,
0.01319176,
0.10551643
],
[
-0.07851424,
0.01319176,
-0.10551643
],
[
-0.07851424,
-0.01319176,
0.10551643
],
[
0.11126065,
-0.0092386,
0.11848055
],
[
0.11126065,
0.0092386,
-0.11848055
],
[
-0.11126065,
0.0092386,
0.11848055
],
[
-0.11126065,
-0.0092386,
-0.11848055
],
[
-0.11126065,
0.0092386,
-0.11848055
],
[
-0.11126065,
-0.0092386,
0.11848055
],
[
0.11126065,
-0.0092386,
-0.11848055
],
[
0.11126065,
0.0092386,
0.11848055
]
] | 12.872
| -1.523421
|
pbe
| true
|
7ab85233042ddecc8e4c82fdba1a9a3e_61_Rb8Li8Mo8O40
|
[
"Ir",
"Np",
"Sn"
] | 3
|
ABC
|
IrNpSn
|
Np1 Sn1 Ir1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.66147937,
0,
0
],
[
2.33073969,
4.03695956,
0
],
[
2.33073969,
1.34565319,
3.80608197
]
] |
agm001237197
|
[
[
4.661479375,
2.691306375,
1.903040985
],
[
2.3307396875,
1.3456531875,
0.9515204925
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}]
|
[
"Np",
"Ir",
"Sn"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.303105,
0,
0
],
[
0,
5.303105,
0
],
[
0,
0,
5.303105
]
] | -26.419127
|
[
3.6,
-0.096,
0.027
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.793706
| 11.34219
|
pbe
| true
|
8a398b167ed3d373bb1792df7f6cbc56_216_Np1Sn1Ir1
|
[
"Mg",
"Os",
"P"
] | 12
|
ABC
|
MgOsP
|
Mg4 P4 Os4
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.93137698,
0,
0
],
[
0,
6.54704018,
0
],
[
0,
0,
6.97686106
]
] |
agm002344630
|
[
[
0.982844245,
4.611976295752231,
6.031714692352567
],
[
0.982844245,
1.3384562057522311,
4.433576897647433
],
[
2.948532735,
1.9350638842477688,
0.9451463676474325
],
[
2.948532735,
5.208583974247769,
2.5432841623525673
],
[
2.948532735,
3.3962205924182465,
4.62309495610906
],
[
0.982844245,
6.424339677581753,
1.1346644261090606
],
[
2.948532735,
0.1227005024182466,
5.842196633890939
],
[
0.982844245,
3.1508195875817533,
2.353766103890939
],
[
0.982844245,
2.266482063492361,
6.642878232677526
],
[
0.982844245,
5.540002153492361,
3.8224133573224743
],
[
2.948532735,
1.0070380265076384,
3.1544477026775257
],
[
2.948532735,
4.280558116507638,
0.3339828273224742
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"P",
"P",
"Mg",
"Mg",
"Mg",
"Mg",
"Os",
"Os",
"Os",
"Os"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.741506,
0,
0
],
[
0,
3.713539,
0
],
[
0,
0,
4.2666597
]
] | -78.002099
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00184136,
-0.00236501
],
[
0,
-0.00184136,
0.00236501
],
[
0,
0.00184136,
0.00236501
],
[
0,
0.00184136,
-0.00236501
],
[
0,
-0.00486569,
-0.00805002
],
[
0,
0.00486569,
-0.00805002
],
[
0,
-0.00486569,
0.00805002
],
[
0,
0.00486569,
0.00805002
],
[
0,
-0.00219902,
-0.00311974
],
[
0,
-0.00219902,
0.00311974
],
[
0,
0.00219902,
-0.00311974
],
[
0,
0.00219902,
0.00311974
]
] | -0
| 4.768936
|
pbe
| true
|
b98d93455dc7e69da31b423fc72f64f3_62_Mg4P4Os4
|
[
"Ir",
"Pt",
"Zr"
] | 4
|
A2BC
|
IrPt2Zr
|
Ir1 Pt2 Zr1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.22532335,
3.22532335
],
[
3.22532335,
0,
3.22532335
],
[
3.22532335,
3.22532335,
0
]
] |
oqmd-7273411
|
[
[
1.61266,
1.61266,
1.61266
],
[
0,
0,
0
],
[
4.8379900000000005,
4.8379900000000005,
4.8379900000000005
],
[
3.22532,
3.22532,
3.22532
]
] |
[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}]
|
[
"Ir",
"Pt",
"Pt",
"Zr"
] |
2024-11-01 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
18.92268942,
0,
0
],
[
0,
18.92268942,
0
],
[
0,
0,
18.92268942
]
] | -31.4935
|
[
0.001,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.005157
| null |
pbe
| true
|
6197f7801a1ea2fc536c7ef4a20ccb13_216_Zr1Ir1Pt2
|
[
"Ir",
"Pu",
"Sm"
] | 3
|
ABC
|
IrPuSm
|
Ir1 Pu1 Sm1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.332715462,
3.332715462
],
[
3.332715462,
0,
3.332715462
],
[
3.332715462,
3.332715462,
0
]
] |
oqmd-6933283
|
[
[
3.332720000000001,
3.332720000000001,
3.332720000000001
],
[
1.6663600000000005,
1.6663600000000005,
1.6663600000000005
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
|
[
"Ir",
"Pu",
"Sm"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
58.66343057,
0,
0
],
[
0,
58.66343057,
0
],
[
0,
0,
58.66343057
]
] | -27.4785
|
[
-0.25,
5.372,
0.38
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 5.70494
| null |
pbe
| true
|
4124727f908e1cee20d81cc62c428640_216_Sm1Pu1Ir1
|
[
"Li",
"N",
"Ni",
"O"
] | 20
|
A12B4C3D
|
Li3N4NiO12
|
Li3 Ni1 N4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.10392511,
0.05129418,
0.07126163
],
[
-1.42091707,
5.93645749,
0.07126163
],
[
-1.42091707,
-1.81680203,
5.65206477
]
] |
agm004707743
|
[
[
2.5174833654004605,
2.8562427575088503,
0.07126162999999999
],
[
2.165524674599539,
-0.9264420636103544,
2.9921783735934526
],
[
-1.42091707,
2.2411489461015037,
2.731148026406547
],
[
0,
0,
0
],
[
5.246136485983031,
-0.7418802809273805,
2.897294015
],
[
-1.984045515983031,
1.1880024695909837,
5.578428147393438
],
[
1.631045485,
5.810302271336396,
0.2161598826065624
],
[
1.631045485,
2.08547482,
2.897294015
],
[
1.6310454849999998,
1.0598289919195645,
3.6355547997852864
],
[
4.551013312188531,
2.810377841327263,
0.7316983481586878
],
[
-1.2889223421885316,
4.369175542471546,
2.897294015
],
[
1.6310454849999998,
-0.9231289237988097,
5.0628896818413125
],
[
0.6237042275143421,
5.577410870686221,
0.9890255658919637
],
[
-0.958281720682176,
0.40473650936777483,
5.602907738948619
],
[
5.262818418206933,
0.3191620871449211,
2.1623062721101776
],
[
2.6383867424856575,
5.003481027626406,
0.191680291051381
],
[
-2.0007274482069337,
2.2217802623419263,
4.805562464108037
],
[
4.220372690682177,
-1.0137218371672503,
3.6322817578898223
],
[
2.626474951661357,
2.3325973468929697,
2.159033230214714
],
[
0.6356160183386433,
2.8639981211874654,
2.897294015
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Li",
"Li",
"Li",
"Ni",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.15,
0.2,
0.05,
0.6
] |
[
[
1.0723675,
0.20356312,
0.28280476
],
[
0.20356312,
1.1734396,
0.36159766
],
[
0.28280476,
0.36159766,
1.4155192
]
] | -115.795897
|
[
-0.002,
-0.002,
-0.002,
1.611,
-0.096,
-0.096,
-0.096,
-0.014,
-0.001,
-0.017,
-0.017,
-0.017,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.002,
-0.001,
-0.001
] |
[
[
0.0006079,
-0.00047544,
0
],
[
-0.0006079,
-0.00015092,
0.00045085
],
[
0,
0.00062635,
-0.00045085
],
[
0,
0,
0
],
[
0.00062377,
-0.00048785,
0
],
[
-0.00062377,
-0.00015486,
0.00046262
],
[
0,
0.0006427,
-0.00046262
],
[
0,
0,
0
],
[
0,
0.00605206,
-0.00435628
],
[
0.00676368,
0.00167913,
-0.00501629
],
[
-0.00676368,
0.00528986,
0
],
[
0,
-0.00696899,
0.00501629
],
[
0.00461064,
0.00106688,
-0.00396683
],
[
-0.00509043,
0.00348686,
-0.00024747
],
[
-0.00007546,
-0.00526369,
0.00322798
],
[
-0.00461064,
0.00410033,
0.00024747
],
[
0.00007546,
-0.00473186,
0.00396683
],
[
0.00509043,
0.00134149,
-0.00322798
],
[
-0.00587376,
-0.0014582,
0.00435628
],
[
0.00587376,
-0.00459386,
0
]
] | 1.113713
| 6.055913
|
pbe
| true
|
ac6a4b7af71075b2c4b19bb07e7fbc54_155_Li3Ni1N4O12
|
[
"Li",
"N",
"Ni",
"Sr"
] | 50
|
A24B15C10D
|
Li24N15NiSr10
|
Li24 N15 Ni1 Sr10
| 4
|
[
1,
1,
1
] | 3
|
[
[
-3.77333469,
0,
0
],
[
0,
0,
-3.91681107
],
[
-1.88666776,
-52.01027408,
0
]
] |
mp-1218941
|
[
[
-3.773334723466917,
-1.8297895755934448,
0
],
[
-1.886667423410883,
-12.1914032828798,
0
],
[
-3.7733348702871887,
-22.594665257341195,
0
],
[
-1.886667627182999,
-33.000371714684356,
0
],
[
-3.773335036300784,
-43.40047874592006,
0
],
[
-1.886667413699216,
-8.609795334079944,
0
],
[
-3.7733348228170014,
-19.009902365315646,
0
],
[
-1.8866675797128114,
-29.415608822658804,
0
],
[
-3.773335026589117,
-39.8188707971202,
0
],
[
-1.886667726533083,
-50.18048450440656,
0
],
[
-3.773334726853029,
-4.618641323783719,
0
],
[
-1.8866674647769681,
-15.011163696750337,
0
],
[
-3.7733348927718384,
-25.412575665762706,
0
],
[
-1.8866676496541617,
-35.81659178919826,
0
],
[
-3.7733350776418284,
-46.21710085985261,
0
],
[
-1.8866673723581722,
-5.793173220147394,
0
],
[
-3.7733348003458387,
-16.193682290801735,
0
],
[
-1.8866675572281615,
-26.597698414237296,
0
],
[
-3.7733349852230322,
-36.999110383249665,
0
],
[
-1.8866677231469706,
-47.39163275621628,
0
],
[
-1.8866673560306113,
-3.746905961675432,
-1.958405535
],
[
-3.773334802953322,
-14.155983724984456,
-1.958405535
],
[
-1.8866675409496618,
-24.55757981036707,
-1.958405535
],
[
-3.773334987828017,
-34.96109871558242,
-1.958405535
],
[
-1.8866677069676232,
-45.36394044702925,
-1.958405535
],
[
-3.773334743032377,
-6.646333632970749,
-1.958405535
],
[
-1.8866674621719823,
-17.04917536441758,
-1.958405535
],
[
-3.7733349090503383,
-27.452694269632932,
-1.958405535
],
[
-1.8866676470466779,
-37.85429035501555,
-1.958405535
],
[
-3.773335093969389,
-48.26336811832457,
-1.958405535
],
[
-3.773334773001859,
-10.40228782202788,
-1.958405535
],
[
-1.8866675109938995,
-20.803345080971024,
-1.958405535
],
[
-3.7733349390061,
-31.206928999028978,
-1.958405535
],
[
-1.8866676769981405,
-41.60798625797212,
-1.958405535
],
[
-1.886667345,
0,
-1.958405535
],
[
-3.7733347438796323,
-6.752516768326995,
0
],
[
-1.886667481868685,
-17.153199553296766,
0
],
[
-3.7733349098503,
-27.552950314155023,
0
],
[
-1.8866676289736213,
-37.95375116244695,
0
],
[
-3.7733350945964954,
-48.34196084348686,
0
],
[
-1.8866673554035047,
-3.668313236513144,
0
],
[
-3.7733348210263786,
-14.056522917553048,
0
],
[
-1.8866675401496997,
-24.45732376584498,
0
],
[
-3.773334968131315,
-34.85707452670324,
0
],
[
-1.8866677061203674,
-45.257757311673004,
0
],
[
0,
0,
-1.958405535
],
[
-1.886667446876098,
-10.403235969324356,
-1.958405535
],
[
-3.7733348748658395,
-20.8040050913491,
-1.958405535
],
[
-1.8866675751341606,
-31.2062689886509,
-1.958405535
],
[
-3.7733350031239015,
-41.607038110675646,
-1.958405535
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Sr",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ni",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] |
2019-01-12 20:01:39
|
[
0.48,
0.3,
0.02,
0.2
] |
[
[
-10.58635772,
-4e-8,
0
],
[
-4e-8,
-6.60434701,
0
],
[
0,
0,
-3.33795535
]
] | -216.127748
|
[
-0.005,
0,
0,
0,
0,
0,
0,
0,
0,
-0.005,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.673,
-0.001,
0.001,
0,
0.001,
-0.009,
-0.009,
0.001,
0,
0.001,
-0.001,
-0.225,
0,
0,
0,
0
] |
[
[
0,
0.02121491,
0
],
[
0,
-0.05147095,
0
],
[
0,
-0.03798676,
0
],
[
0,
-0.02602039,
0
],
[
0,
-0.03727548,
0
],
[
0,
0.03727548,
0
],
[
0,
0.02602039,
0
],
[
0,
0.03798676,
0
],
[
0,
0.05147095,
0
],
[
0,
-0.02121491,
0
],
[
0,
-0.07369424,
0
],
[
0,
0.0245247,
0
],
[
0,
0.01382347,
0
],
[
0,
0.01702801,
0
],
[
0,
0.05074473,
0
],
[
0,
-0.05074473,
0
],
[
0,
-0.01702801,
0
],
[
0,
-0.01382347,
0
],
[
0,
-0.0245247,
0
],
[
0,
0.07369424,
0
],
[
0,
-0.03874897,
0
],
[
0,
-0.02847088,
0
],
[
0,
-0.03375919,
0
],
[
0,
-0.03316408,
0
],
[
0,
-0.02306889,
0
],
[
0,
0.02306889,
0
],
[
0,
0.03316408,
0
],
[
0,
0.03375919,
0
],
[
0,
0.02847088,
0
],
[
0,
0.03874897,
0
],
[
0,
0.00571765,
0
],
[
0,
0.00337879,
0
],
[
0,
-0.00337879,
0
],
[
0,
-0.00571765,
0
],
[
0,
0,
0
],
[
0,
-0.00345975,
0
],
[
0,
0.00078502,
0
],
[
0,
-0.01146875,
0
],
[
0,
-0.01175289,
0
],
[
0,
0.04683729,
0
],
[
0,
-0.04683729,
0
],
[
0,
0.01175289,
0
],
[
0,
0.01146875,
0
],
[
0,
-0.00078502,
0
],
[
0,
0.00345975,
0
],
[
0,
0,
0
],
[
0,
-0.00721971,
0
],
[
0,
-0.00394085,
0
],
[
0,
0.00394085,
0
],
[
0,
0.00721971,
0
]
] | -0.924
| 1.529123
|
pbe
| true
|
6abae5854bef56b78a397bf44c9443a0_65_Sr10Li24Ni1N15
|
[
"Li",
"N",
"O",
"Pr"
] | 92
|
A15B5C2D
|
Li2N5O15Pr
|
Li8 N20 O60 Pr4
| 4
|
[
1,
1,
1
] | 3
|
[
[
9.16971306,
0,
0
],
[
0,
10.67340818,
0
],
[
0,
0,
11.92478953
]
] |
mp-555979
|
[
[
5.67295467167407,
8.242194502452621,
9.775179627907765
],
[
3.496758388325929,
2.4312136775473774,
2.149609902092234
],
[
1.0880981416740707,
7.7679177675473765,
3.812784862907766
],
[
3.496758388325929,
2.4312136775473774,
9.775179627907765
],
[
1.0880981416740707,
7.7679177675473765,
8.112004667092235
],
[
8.08161491832593,
2.905490412452622,
3.812784862907766
],
[
8.08161491832593,
2.905490412452622,
8.112004667092235
],
[
5.67295467167407,
8.242194502452621,
2.149609902092234
],
[
0,
5.33670409,
0
],
[
0,
0,
0
],
[
4.58485653,
5.33670409,
5.962394765
],
[
4.58485653,
0,
5.962394765
],
[
5.499927504665446,
3.6846435526862864,
8.431786858754537
],
[
3.6697855553345544,
6.988764627313713,
3.493002671245463
],
[
8.254642085334554,
9.021347642686287,
2.4693920937545366
],
[
4.58485653,
0,
9.047713805024882
],
[
6.149482743788057,
8.014799035454867,
5.962394765
],
[
1.5646262137880573,
7.995313234545131,
0
],
[
0.9150709746654455,
1.652060537313713,
9.455397436245464
],
[
0,
5.33670409,
8.839470489975119
],
[
6.5079019773810645,
6.905768738976442,
0
],
[
0,
5.33670409,
3.085319040024881
],
[
1.9230454473810648,
9.104343531023556,
5.962394765
],
[
4.58485653,
0,
2.877075724975119
],
[
2.661811082618935,
3.7676394410235576,
0
],
[
0.9150709746654455,
1.652060537313713,
2.4693920937545366
],
[
7.605086846211942,
2.678094945454867,
0
],
[
7.246667612618935,
1.569064648976442,
5.962394765
],
[
3.6697855553345544,
6.988764627313713,
8.431786858754537
],
[
5.499927504665446,
3.6846435526862864,
3.493002671245463
],
[
8.254642085334554,
9.021347642686287,
9.455397436245464
],
[
3.020230316211942,
2.658609144545132,
5.962394765
],
[
4.262412831655291,
3.987383461899316,
8.349042532924297
],
[
8.84726936165529,
1.3493206281006835,
2.386647767924296
],
[
8.649686895134682,
4.376820263736032,
2.400761114076737
],
[
0.9338895182928305,
8.327876033756144,
5.962394765
],
[
7.461222117648035,
9.47431545183057,
10.363559952620124
],
[
8.649686895134682,
4.376820263736032,
9.524028415923263
],
[
7.82720920712659,
8.289050337426495,
3.3749182776599054
],
[
4.58485653,
0,
10.276567539767717
],
[
2.1398243414042595,
4.1529199109808985,
1.0948811093311914
],
[
6.724680871404259,
1.1837841790191006,
4.867513655668808
],
[
3.242352677126591,
7.7210619325735035,
2.5874764873400946
],
[
7.82720920712659,
8.289050337426495,
8.549871252340095
],
[
0.3224436983447094,
9.324087551899314,
2.386647767924296
],
[
3.242352677126591,
7.7210619325735035,
9.337313042659906
],
[
4.90730022834471,
6.6860247181006836,
8.349042532924297
],
[
0.5200261648653168,
6.296587916263968,
9.524028415923263
],
[
0,
5.33670409,
7.610616755232283
],
[
2.1398243414042595,
4.1529199109808985,
10.82990842066881
],
[
7.02988871859574,
6.5204882690191,
10.82990842066881
],
[
2.876365587648035,
6.535796818169429,
7.523624342379876
],
[
0.3224436983447094,
9.324087551899314,
9.538141762075703
],
[
7.461222117648035,
9.47431545183057,
1.5612295773798759
],
[
8.84726936165529,
1.3493206281006835,
9.538141762075703
],
[
7.02988871859574,
6.5204882690191,
1.0948811093311914
],
[
5.104882694865316,
9.71352435373603,
8.363155879076738
],
[
2.4450321885957402,
9.4896240009809,
4.867513655668808
],
[
4.846495219163934,
8.038231329039156,
5.962394765
],
[
0,
5.33670409,
4.314172774767717
],
[
6.2933474723519645,
4.1376113618305705,
4.4011651876201245
],
[
1.3425038528734086,
2.384357842573505,
8.549871252340095
],
[
4.90730022834471,
6.6860247181006836,
3.575746997075704
],
[
2.4183232902744862,
1.5639587039712934,
5.962394765
],
[
4.064830365134683,
0.9598838262639685,
3.5616336509232625
],
[
7.003179820274486,
3.7727453860287063,
0
],
[
1.3425038528734086,
2.384357842573505,
3.3749182776599054
],
[
5.51874604829283,
7.682236236243854,
0
],
[
4.323217840836064,
2.635176850960842,
5.962394765
],
[
4.064830365134683,
0.9598838262639685,
8.363155879076738
],
[
1.7084909423519645,
1.1990927281694292,
1.5612295773798759
],
[
6.717760488957877,
6.89826586669631,
5.962394765
],
[
1.7084909423519645,
1.1990927281694292,
10.363559952620124
],
[
7.036809101042122,
1.5615617766963108,
0
],
[
5.927360382873409,
2.9523462474264948,
2.5874764873400946
],
[
0.5200261648653168,
6.296587916263968,
2.400761114076737
],
[
6.724680871404259,
1.1837841790191006,
7.057275874331191
],
[
3.650967011707169,
2.991171943756145,
0
],
[
4.262412831655291,
3.987383461899316,
3.575746997075704
],
[
5.104882694865316,
9.71352435373603,
3.5616336509232625
],
[
2.876365587648035,
6.535796818169429,
4.4011651876201245
],
[
0.2616386891639352,
7.971880940960842,
0
],
[
4.58485653,
0,
1.6482219902322837
],
[
2.1665332397255135,
6.900662793971294,
0
],
[
8.908074370836065,
2.7015272390391574,
0
],
[
5.927360382873409,
2.9523462474264948,
9.337313042659906
],
[
6.751389769725513,
9.109449476028706,
5.962394765
],
[
2.4450321885957402,
9.4896240009809,
7.057275874331191
],
[
8.235823541707168,
2.3455321462438548,
5.962394765
],
[
2.1329039589578778,
9.111846403303689,
0
],
[
6.2933474723519645,
4.1376113618305705,
7.523624342379876
],
[
2.451952571042122,
3.7751423133036885,
5.962394765
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Pr",
"Pr",
"Pr",
"Pr",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-14 00:47:47
|
[
0.08695652173913043,
0.21739130434782608,
0.6521739130434783,
0.043478260869565216
] |
[] | -588.060003
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 0.095336
|
pbe
| true
|
b33270ab7708fdde62c2afb393221d6b_58_Li8Pr4N20O60
|
[
"Li",
"N",
"O",
"Pu"
] | 20
|
A6B2CD
|
Li2NO6Pu
|
Li4 Pu2 N2 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.14053475,
-0.00008797,
0.00171155
],
[
-0.00008784,
5.12354338,
-3.5e-7
],
[
-0.00314519,
-3.8e-7,
9.33122314
]
] |
agm004972621
|
[
[
-0.0008389153929406,
5.123541183915927,
2.329117280367404
],
[
2.5694017815449994,
2.5617265857252876,
2.337348606459149
],
[
2.5678999384549996,
2.5617284442747126,
6.995585733540851
],
[
5.138140635392939,
-0.0000861539159275,
7.003817059632596
],
[
-0.001616515,
2.5617715,
4.665611395
],
[
2.570267375,
-0.000043985,
0.000855775
],
[
-0.00004392,
2.56177169,
-1.75e-7
],
[
2.56869478,
-0.000044175,
4.666467345
],
[
4.186376056379158,
1.6063974786902424,
6.049178880246612
],
[
4.29210336624774,
1.7043968612402538,
9.3324223826087
],
[
4.187343034967965,
1.6064237719697834,
3.284792652651711
],
[
3.5217603035871483,
4.168212473184505,
1.3827555146160742
],
[
3.413923597055313,
4.266171089287806,
4.666956677936285
],
[
3.519581721714374,
4.168190839929532,
7.950846450119321
],
[
1.6177199982856254,
0.9552641900704681,
1.3820878898806797
],
[
1.7233781229446867,
0.8572839407121943,
4.665977662063715
],
[
1.6155414164128512,
0.9552425568154947,
7.950178825383926
],
[
0.8451983537522602,
3.4190581687597468,
0.0005119573913002
],
[
0.9499586850320344,
3.517031258030217,
6.0481416873482905
],
[
0.9509256636208414,
3.5170575513097577,
3.283755459753388
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Pu",
"Pu",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.2,
0.1,
0.6,
0.1
] |
[
[
0.73789454,
-0.00212762,
-0.00026099
],
[
-0.00212766,
0.92501444,
-8.3e-7
],
[
-0.00026099,
-8.3e-7,
1.5032198
]
] | -139.239187
|
[
-0.002,
-0.002,
-0.002,
-0.002,
2.121,
2.119,
0.517,
0.518,
-0.058,
0.141,
-0.058,
-0.058,
0.141,
-0.058,
-0.058,
0.141,
-0.058,
0.141,
-0.058,
-0.058
] |
[
[
-4.5e-7,
0,
0.00133602
],
[
6.1e-7,
0,
-0.0018124
],
[
-6.1e-7,
0,
0.0018124
],
[
4.5e-7,
0,
-0.00133602
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0009974,
0.00180394,
-0.00476389
],
[
0.00561235,
0.0075555,
0.00000187
],
[
0.00099419,
0.00180394,
0.00476455
],
[
0.00026026,
0.00055628,
-0.00046703
],
[
-0.00897946,
0.01095751,
-0.00000299
],
[
0.00025995,
0.00055628,
0.0004672
],
[
-0.00025995,
-0.00055628,
-0.0004672
],
[
0.00897946,
-0.01095751,
0.00000299
],
[
-0.00026026,
-0.00055628,
0.00046703
],
[
-0.00561235,
-0.0075555,
-0.00000187
],
[
-0.00099419,
-0.00180394,
-0.00476455
],
[
-0.0009974,
-0.00180394,
0.00476389
]
] | 6.00052
| 7.836183
|
pbe
| true
|
917bebb679f0576a60277272bd4860f7_58_Li4Pu2N2O12
|
[
"Li",
"N",
"O",
"Ta"
] | 27
|
A16B8C2D
|
Li16N8OTa2
|
Li16 N8 O1 Ta2
| 4
|
[
1,
1,
1
] | 3
|
[
[
-2.974754,
5.152425,
0
],
[
5.949508,
0,
0
],
[
2.974754,
-1.717475,
-8.438264
]
] |
oqmd-2035642
|
[
[
3.779999999999998,
3.3994,
-0.6040499999999995
],
[
1.1155499999999972,
1.5738800000000015,
-0.6040499999999995
],
[
4.028719999999998,
0.17915000000000017,
-0.6040499999999995
],
[
5.949510000000001,
-5.102330213229125e-16,
-1.9848400000000028
],
[
2.974750000000003,
1.7174800000000003,
-2.127800000000001
],
[
2.23901,
3.551400000000002,
-3.5941900000000007
],
[
4.9308600000000045,
1.4376799999999974,
-3.5941900000000007
],
[
1.754399999999999,
0.16333999999999865,
-3.5941900000000007
],
[
4.19511,
3.2716100000000026,
-4.844079999999998
],
[
1.0186500000000034,
1.9972699999999983,
-4.844079999999998
],
[
3.7104999999999984,
-0.11644999999999964,
-4.844079999999998
],
[
2.97475,
1.7174700000000012,
-6.310469999999998
],
[
1.7713306847461016e-15,
3.43495,
-6.453430000000005
],
[
1.9207900000000009,
3.2558000000000007,
-7.83422
],
[
4.833960000000002,
1.86107,
-7.83422
],
[
2.16951,
0.035550000000001296,
-7.83422
],
[
-1.5894382576642146e-15,
3.4349500000000006,
-0.16264000000000037
],
[
4.08952,
3.4287300000000025,
-2.755970000000002
],
[
0.9353800000000008,
1.8272699999999975,
-2.755970000000002
],
[
3.8993600000000015,
-0.10357000000000029,
-2.755970000000002
],
[
2.0501500000000017,
3.5385200000000014,
-5.682290000000003
],
[
5.014129999999998,
1.6076800000000004,
-5.682290000000003
],
[
1.85999,
0.006220000000001244,
-5.682290000000003
],
[
5.949510000000002,
-8.857744616316386e-17,
-8.275630000000003
],
[
0,
0,
0
],
[
3.0925077117762143e-16,
3.4349499999999997,
-2.121530000000004
],
[
5.9495100000000045,
-1.6216739377171001e-15,
-6.31673
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O",
"Ta",
"Ta"
] |
2024-11-01 00:00:00
|
[
0.5925925925925926,
0.2962962962962963,
0.037037037037037035,
0.07407407407407407
] |
[
[
22.69374,
0,
0
],
[
0,
22.69374,
0
],
[
0,
0,
23.28378
]
] | -150.829
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.012349,
-0.015326,
0.009251
],
[
0.007099,
0.018357,
0.009251
],
[
-0.019447,
-0.003031,
0.009251
],
[
0,
0,
0.019176
],
[
0,
0,
0.0307
],
[
0.009593,
0.005839,
0.00017
],
[
0.000261,
-0.011227,
0.00017
],
[
-0.009854,
0.005388,
0.00017
],
[
0.009854,
-0.005388,
-0.00017
],
[
-0.000261,
0.011227,
-0.00017
],
[
-0.009593,
-0.005839,
-0.00017
],
[
0,
0,
-0.0307
],
[
0,
0,
-0.019176
],
[
0.019447,
0.003031,
-0.009251
],
[
-0.007099,
-0.018357,
-0.009251
],
[
-0.012349,
0.015326,
-0.009251
],
[
0,
0,
-0.000003
],
[
0.013323,
-0.005067,
0.014664
],
[
-0.002274,
0.014072,
0.014664
],
[
-0.01105,
-0.009005,
0.014664
],
[
0.01105,
0.009005,
-0.014664
],
[
0.002274,
-0.014072,
-0.014664
],
[
-0.013323,
0.005067,
-0.014664
],
[
0,
0,
0.000003
],
[
0,
0,
0
],
[
0,
0,
-0.046637
],
[
0,
0,
0.046637
]
] | 0.006386
| null |
pbe
| true
|
37c6170102e290d0554315c03d9127f1_148_Li16Ta2N8O1
|
[
"Li",
"N",
"O",
"Ta"
] | 27
|
A16B8C2D
|
Li16N8OTa2
|
Li16 Ta2 N8 O1
| 4
|
[
1,
1,
1
] | 3
|
[
[
9.1964678,
-0.00063543,
-0.00039602
],
[
7.239953,
5.67081132,
-0.00039602
],
[
7.23995369,
2.49761255,
5.09117273
]
] |
agm003234478
|
[
[
9.878774056736662,
3.4079430774363297,
2.1239198053960697
],
[
13.797600433263339,
4.759845362563671,
2.9664608846039306
],
[
1.8351387397302672,
0.6330794011767232,
0.3945517422078032
],
[
21.841235750269732,
7.5347090388232765,
4.695828947792197
],
[
9.088492845635514,
1.150953475813615,
1.6877366305477226
],
[
7.864985755334948,
3.5844437835446135,
3.4738478993435353
],
[
8.40215150999135,
4.011694597830495,
0.28983329398784763
],
[
14.587881644364488,
7.016834964186385,
3.4026440594522778
],
[
15.811388734665051,
4.583344656455387,
1.616532790656465
],
[
15.274222980008652,
4.156093842169506,
4.800547396012153
],
[
10.663526820192773,
5.767874844865298,
2.1320247797371734
],
[
12.534326770564787,
5.100140757765641,
0.8513909337659519
],
[
11.72469303115106,
5.357857165592377,
4.20364196841014
],
[
13.01284766980723,
2.399913595134703,
2.958355910262827
],
[
11.142047719435213,
3.0676476822343597,
4.238989756234049
],
[
11.95168145884894,
2.809931274407624,
0.8867387215898608
],
[
5.903964655964635,
2.0367279748647245,
1.269342470142897
],
[
17.772409834035365,
6.131060465135276,
3.8210382198571033
],
[
12.560185040536274,
6.512606168801913,
2.722207312914396
],
[
7.725213413836599,
2.665015661275237,
1.6609078896151048
],
[
15.9511610761634,
5.502772778724762,
3.4294728003848953
],
[
13.904095982825329,
3.596626763543528,
1.1502535356260835
],
[
13.164233087359474,
3.561665861075548,
4.6476030272783335
],
[
10.512141402640529,
4.606122578924453,
0.4427776627216665
],
[
9.772278507174672,
4.571161676456472,
3.9401271543739167
],
[
11.116189449463727,
1.6551822711980875,
2.368173377085604
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ta",
"Ta",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"O"
] |
2023-11-16 06:57:59
|
[
0.5925925925925926,
0.2962962962962963,
0.037037037037037035,
0.07407407407407407
] |
[
[
0.3120362,
-0.04932166,
-0.03073849
],
[
-0.04932165,
0.4379925,
-0.01060406
],
[
-0.03073849,
-0.01060404,
0.44839868
]
] | -150.876396
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00222663,
-0.00076813,
-0.00047872
],
[
0.00222663,
0.00076813,
0.00047872
],
[
0.00590771,
0.00203802,
0.00127015
],
[
-0.00590771,
-0.00203802,
-0.00127015
],
[
0.00355,
-0.00149249,
0.00248887
],
[
0.00187467,
0.00371617,
0.0019236
],
[
0.00376722,
0.00094731,
-0.00243623
],
[
-0.00355,
0.00149249,
-0.00248887
],
[
-0.00187467,
-0.00371617,
-0.0019236
],
[
-0.00376722,
-0.00094731,
0.00243623
],
[
-0.00718971,
-0.00305346,
-0.00269771
],
[
0.00798302,
0.00146731,
0.00155293
],
[
0.00754312,
0.00331565,
0.00063322
],
[
0.00718971,
0.00305346,
0.00269771
],
[
-0.00798302,
-0.00146731,
-0.00155293
],
[
-0.00754312,
-0.00331565,
-0.00063322
],
[
0.0010401,
0.00035881,
0.00022362
],
[
-0.0010401,
-0.00035881,
-0.00022362
],
[
0.00002568,
0.00052586,
0.00052097
],
[
0.00027287,
0.00009413,
0.00005867
],
[
-0.00027287,
-0.00009413,
-0.00005867
],
[
0.00034445,
0.00029231,
-0.00058695
],
[
0.00045142,
-0.00053476,
0.00024261
],
[
-0.00045142,
0.00053476,
-0.00024261
],
[
-0.00034445,
-0.00029231,
0.00058695
],
[
-0.00002568,
-0.00052586,
-0.00052097
],
[
0,
0,
0
]
] | 0.000056
| 0
|
pbe
| true
|
afc87de132b011071ca678430a77bb80_148_Li16Ta2N8O1
|
[
"Ir",
"Ru",
"Sb"
] | 4
|
A2BC
|
IrRu2Sb
|
Sb1 Ir1 Ru2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.93115962,
0,
0
],
[
0,
2.93115962,
0
],
[
0,
0,
7.3224155
]
] |
agm003822829
|
[
[
1.46557981,
1.46557981,
5.491811625
],
[
0,
0,
7.2814102660966205
],
[
0,
0,
3.7022129839033795
],
[
1.46557981,
1.46557981,
1.830603875
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"Ru",
"Ru",
"Sb"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
6.328481,
0,
0
],
[
0,
6.328481,
0
],
[
0,
0,
6.1452827
]
] | -30.396139
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00818201
],
[
0,
0,
-0.00818201
],
[
0,
0,
0
]
] | 0.00002
| 4.99439
|
pbe
| true
|
b33cd98d5a8c5482e53d7a11d50230e4_123_Sb1Ir1Ru2
|
[
"Al",
"Gd",
"Pb"
] | 4
|
A2BC
|
AlGd2Pb
|
Gd2 Al1 Pb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.55714238,
0,
0
],
[
1.77857119,
3.08057566,
0
],
[
1.77857119,
1.02685855,
10.93007577
]
] |
agm002012040
|
[
[
0,
0,
0
],
[
1.778572986356902,
1.026859588107673,
7.714882058278616
],
[
5.335711773643098,
3.080574621892327,
3.215193711721385
],
[
3.55714238,
2.053717105,
5.465037885
]
] |
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Pb",
"Gd",
"Gd",
"Al"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
3.249356,
0,
0
],
[
0,
3.249356,
0
],
[
0,
0,
3.408693
]
] | -35.8158
|
[
-0.004,
7.047,
7.047,
-0.032
] |
[
[
0,
0,
0
],
[
0,
0,
-0.0087048
],
[
0,
0,
0.0087048
],
[
0,
0,
0
]
] | 14.26508
| 3.306025
|
pbe
| true
|
8c5abb192b27a15b91ce75eedcc8b7e6_166_Gd2Al1Pb1
|
[
"K",
"Li",
"Rh"
] | 4
|
A2BC
|
KLiRh2
|
K1 Li1 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.7210875,
0,
0
],
[
0,
2.7210875,
0
],
[
0,
0,
9.30337199
]
] |
agm004321136
|
[
[
1.36054375,
1.36054375,
2.3258429975
],
[
1.36054375,
1.36054375,
6.9775289925
],
[
0,
0,
8.928516897463846
],
[
0,
0,
5.026541087536156
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"K",
"Li",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
7.3085794,
0,
0
],
[
0,
7.3085794,
0
],
[
0,
0,
7.148832
]
] | -15.97939
|
[
-0.013,
-0.012,
0.73,
0.73
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00482563
],
[
0,
0,
0.00482563
]
] | 1.446914
| 4.507218
|
pbe
| true
|
c687118ba64b5f629decac632acd98e3_123_K1Li1Rh2
|
[
"Li",
"Na",
"Np",
"Se"
] | 12
|
A3BCD
|
LiNaNpSe3
|
Li1 Na1 Np1 Se3
| 4
|
[
1,
1,
1
] | 3
|
[
[
2.075981525,
-6.624019692,
0
],
[
2.075981525,
6.624019692,
0
],
[
0,
0,
10.757133731
]
] |
oqmd-8972069
|
[
[
2.07598,
6.22441,
2.68928
],
[
2.07598,
-6.224410000000001,
8.06785
],
[
2.07598,
-3.4134799999999994,
2.68928
],
[
2.07598,
3.41348,
8.06785
],
[
2.07598,
1.5643379788512864e-16,
0
],
[
2.07598,
1.5643379788512864e-16,
5.37857
],
[
2.07598,
4.832909999999999,
0.64895
],
[
2.07598,
0.98881,
2.68928
],
[
2.07598,
4.832909999999999,
4.72962
],
[
2.0759799999999995,
-4.832909999999999,
6.027520000000001
],
[
2.07598,
-0.98881,
8.06785
],
[
2.0759799999999995,
-4.832909999999999,
10.108180000000004
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Li",
"Li",
"Na",
"Na",
"Np",
"Np",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] |
2024-11-01 00:00:00
|
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
[
6.78389977,
0,
0
],
[
0,
5.01104173,
0
],
[
0,
0,
8.3303401
]
] | -66.8525
|
[
-0.002,
-0.002,
-0.001,
-0.001,
3.377,
3.376,
-0.12,
-0.093,
-0.12,
-0.12,
-0.093,
-0.12
] |
[
[
0,
0.039454,
0
],
[
0,
-0.039454,
0
],
[
0,
0.06953,
0
],
[
0,
-0.06953,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.021868,
0.001815
],
[
0,
-0.002514,
0
],
[
0,
0.021868,
-0.001815
],
[
0,
-0.021868,
0.001815
],
[
0,
0.002514,
0
],
[
0,
-0.021868,
-0.001815
]
] | 5.99971
| null |
pbe
| true
|
10c51cd74469137641b1750ad97705ca_63_Na2Li2Np2Se6
|
[
"Li",
"Na",
"O",
"P"
] | 128
|
A8B5C2D
|
LiNa5O8P2
|
Na40 Li8 P16 O64
| 4
|
[
1,
1,
1
] | 3
|
[
[
10.27421853,
0,
0
],
[
0,
10.278592,
0
],
[
0,
0,
14.8874222
]
] |
agm005272696
|
[
[
7.442817948393898,
5.2003480612601605,
14.863888609608905
],
[
7.442817948393898,
5.2003480612601605,
7.467244690391094
],
[
2.5149442739213868,
7.76504722756992,
5.886595267187838
],
[
2.3057086833938985,
10.21753993873984,
7.420177509608906
],
[
7.968509846606103,
0.061052061260159995,
14.863888609608905
],
[
7.460765158806474,
7.76534078415744,
2.0459008694763376
],
[
10.107134975835544,
5.241561720458879,
1.696008187101284
],
[
10.107134975835544,
5.241561720458879,
5.747702912898715
],
[
2.831400581606102,
5.07824393873984,
0.023533590391094
],
[
2.8134533711935275,
2.5132512158425597,
12.841521330523662
],
[
0.6632481702589234,
2.75407862640256,
3.72185555
],
[
5.304192819164457,
0.10226572045888001,
5.747702912898715
],
[
0.1893203535554922,
8.07060540746688,
3.72185555
],
[
5.800357435258923,
2.38521737359744,
11.165566649999999
],
[
2.8134533711935275,
2.5132512158425597,
9.489611969476337
],
[
9.610970359741078,
7.524513373597441,
11.165566649999999
],
[
2.323655893806473,
7.65254721584256,
12.841521330523662
],
[
7.950562636193527,
2.62604478415744,
5.397810230523661
],
[
4.970025710835543,
10.17632627954112,
13.191414012898717
],
[
0.16708355416445733,
5.03703027954112,
9.139719287101283
],
[
4.947788911444508,
2.93130940746688,
3.72185555
],
[
4.473861094741077,
7.893374626402559,
3.72185555
],
[
7.759274256078614,
2.51354477243008,
9.000826932812162
],
[
7.759274256078614,
2.51354477243008,
13.330306367187838
],
[
5.326429618555492,
7.347282592533119,
11.165566649999999
],
[
2.622164991078614,
2.62575122756992,
5.886595267187838
],
[
7.950562636193527,
2.62604478415744,
2.0459008694763376
],
[
10.084898176444508,
2.20798659253312,
11.165566649999999
],
[
2.3057086833938985,
10.21753993873984,
0.023533590391094
],
[
7.968509846606103,
0.061052061260159995,
7.467244690391094
],
[
5.304192819164457,
0.10226572045888001,
1.696008187101284
],
[
7.652053538921387,
7.652840772430079,
9.000826932812162
],
[
7.652053538921387,
7.652840772430079,
13.330306367187838
],
[
2.622164991078614,
2.62575122756992,
1.5571158328121621
],
[
0.16708355416445733,
5.03703027954112,
13.191414012898717
],
[
2.831400581606102,
5.07824393873984,
7.420177509608906
],
[
2.323655893806473,
7.65254721584256,
9.489611969476337
],
[
7.460765158806474,
7.76534078415744,
5.397810230523661
],
[
4.970025710835543,
10.17632627954112,
9.139719287101283
],
[
2.5149442739213868,
7.76504722756992,
1.5571158328121621
],
[
10.228382569840853,
0.10659146590207999,
5.36346107677849
],
[
10.228382569840853,
0.10659146590207999,
2.08025002322151
],
[
5.182945225159148,
5.245887465902079,
5.36346107677849
],
[
5.091273304840852,
5.03270453409792,
12.80717217677849
],
[
5.182945225159148,
5.245887465902079,
2.08025002322151
],
[
5.091273304840852,
5.03270453409792,
9.52396112322151
],
[
0.0458359601591478,
10.17200053409792,
12.80717217677849
],
[
0.0458359601591478,
10.17200053409792,
9.52396112322151
],
[
7.688766609479006,
10.07906633617216,
11.165566649999999
],
[
2.5516573444790063,
5.33882166382784,
3.72185555
],
[
5.1740229910455104,
2.58782353144768,
7.458420319756266
],
[
5.10019553895449,
7.69076846855232,
7.429001880243734
],
[
5.10019553895449,
7.69076846855232,
0.014709219756265999
],
[
2.8223575226825517,
10.23243968291712,
11.165566649999999
],
[
7.722561185520995,
4.93977033617216,
11.165566649999999
],
[
5.1740229910455104,
2.58782353144768,
14.872712980243733
],
[
0.0369137260455105,
2.55147246855232,
0.014709219756265999
],
[
10.23730480395449,
7.72711953144768,
7.458420319756266
],
[
7.451861007317448,
0.04615231708288,
3.72185555
],
[
10.23730480395449,
7.72711953144768,
14.872712980243733
],
[
2.314751742317448,
5.09314368291712,
11.165566649999999
],
[
0.0369137260455105,
2.55147246855232,
7.429001880243734
],
[
2.585451920520994,
0.19952566382783998,
3.72185555
],
[
7.959466787682553,
5.18544831708288,
3.72185555
],
[
8.944735474155483,
7.00963752641792,
6.978054566968856
],
[
4.041114400749592,
1.5162028148639999,
7.604142725602303
],
[
1.2767069638105402,
6.2663084600153605,
11.165566649999999
],
[
6.233104129250409,
8.762389185136,
0.160431625602304
],
[
5.458235821459713,
3.2563783079123203,
13.491279597209777
],
[
0.44373384054528187,
8.80068577992512,
6.433145735101344
],
[
1.955094400557789,
0.06006953065088,
12.455733882230632
],
[
5.5808431055452825,
6.617202220074881,
8.454276464898657
],
[
9.178223665749591,
3.6230931851359998,
0.160431625602304
],
[
8.042546173559838,
3.4037536850816,
11.165566649999999
],
[
1.9427334882443463,
4.69139700008128,
4.9997850234337875
],
[
9.83048468945472,
1.47790622007488,
8.454276464898657
],
[
4.107111151703603,
5.14645843126336,
3.72185555
],
[
3.6048598830675944,
8.878304259055358,
11.165566649999999
],
[
8.997511566189461,
4.01228353998464,
3.72185555
],
[
4.041114400749592,
1.5162028148639999,
14.726990574397696
],
[
6.669358646932406,
1.40028774094464,
3.72185555
],
[
1.955094400557789,
0.06006953065088,
9.875399417769367
],
[
3.1820148644422113,
5.19936553065088,
9.875399417769367
],
[
3.8076262091554827,
8.40825047358208,
14.421765666968856
],
[
6.233104129250409,
8.762389185136,
7.283279474397696
],
[
9.953091973540289,
8.39567430791232,
13.491279597209777
],
[
1.0959948642504085,
6.655498814864,
14.726990574397696
],
[
4.693375424454718,
3.66138977992512,
1.0105653648986561
],
[
3.1943757767556544,
9.830693000081279,
4.9997850234337875
],
[
6.466592320844518,
1.87034152641792,
6.978054566968856
],
[
7.09220366555779,
5.07922646934912,
5.012022782230632
],
[
5.5808431055452825,
6.617202220074881,
13.876856835101343
],
[
1.3294830558445176,
3.2689544735820797,
7.9093676330311435
],
[
7.09220366555779,
5.07922646934912,
2.431688317769368
],
[
8.331485041755654,
5.5871949999187205,
9.88763717656621
],
[
7.079842753244347,
0.44789899991872,
12.443496123433789
],
[
4.815982708540288,
7.02221369208768,
1.396142602790222
],
[
6.167107378296398,
5.13213356873664,
11.165566649999999
],
[
9.953091973540289,
8.39567430791232,
8.839853702790222
],
[
4.693375424454718,
3.66138977992512,
6.433145735101344
],
[
3.1820148644422113,
5.19936553065088,
12.455733882230632
],
[
4.815982708540288,
7.02221369208768,
6.047568497209777
],
[
2.905436908559838,
1.7355423149184,
3.72185555
],
[
3.8076262091554827,
8.40825047358208,
7.9093676330311435
],
[
8.944735474155483,
7.00963752641792,
0.46565653303114396
],
[
1.0959948642504085,
6.655498814864,
7.604142725602303
],
[
9.83048468945472,
1.47790622007488,
13.876856835101343
],
[
8.741969148067595,
6.53958374094464,
3.72185555
],
[
5.458235821459713,
3.2563783079123203,
8.839853702790222
],
[
6.466592320844518,
1.87034152641792,
0.46565653303114396
],
[
1.0299981132963976,
0.007162431263359999,
3.72185555
],
[
3.86040230118946,
1.12701246001536,
11.165566649999999
],
[
7.368781621440163,
8.5430496850816,
11.165566649999999
],
[
1.9427334882443463,
4.69139700008128,
2.443926076566212
],
[
1.5322493819324061,
3.73900825905536,
11.165566649999999
],
[
8.331485041755654,
5.5871949999187205,
12.443496123433789
],
[
8.31912412944221,
10.21852246934912,
2.431688317769368
],
[
7.079842753244347,
0.44789899991872,
9.88763717656621
],
[
6.41381622881054,
9.15157953998464,
3.72185555
],
[
0.32112655645971216,
1.88291769208768,
1.396142602790222
],
[
9.178223665749591,
3.6230931851359998,
7.283279474397696
],
[
0.32112655645971216,
1.88291769208768,
6.047568497209777
],
[
8.31912412944221,
10.21852246934912,
5.012022782230632
],
[
1.3294830558445176,
3.2689544735820797,
14.421765666968856
],
[
2.2316723564401624,
6.874838314918399,
3.72185555
],
[
3.1943757767556544,
9.830693000081279,
2.443926076566212
],
[
9.244220416703602,
10.27142956873664,
11.165566649999999
],
[
0.44373384054528187,
8.80068577992512,
1.0105653648986561
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.0625,
0.3125,
0.5,
0.125
] |
[
[
0.5136958,
0,
0
],
[
0,
0.52010417,
0
],
[
0,
0,
0.5064875
]
] | -755.759243
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00019651,
-0.00116023,
0.00261868
],
[
0.00019651,
-0.00116023,
-0.00261868
],
[
0.00040906,
-0.00184906,
-0.00276445
],
[
0.00019651,
0.00116023,
0.00261868
],
[
-0.00019651,
-0.00116023,
0.00261868
],
[
0.00172505,
-0.00014196,
-0.00090526
],
[
0.00314115,
0.00212165,
-0.00037117
],
[
0.00314115,
0.00212165,
0.00037117
],
[
-0.00019651,
0.00116023,
-0.00261868
],
[
-0.00172505,
0.00014196,
0.00090526
],
[
0.00400322,
0.00167323,
0
],
[
-0.00314115,
0.00212165,
0.00037117
],
[
0.00233553,
0.00032566,
0
],
[
0.00400322,
-0.00167323,
0
],
[
-0.00172505,
0.00014196,
-0.00090526
],
[
-0.00400322,
-0.00167323,
0
],
[
0.00172505,
0.00014196,
0.00090526
],
[
-0.00172505,
-0.00014196,
0.00090526
],
[
0.00314115,
-0.00212165,
0.00037117
],
[
-0.00314115,
-0.00212165,
-0.00037117
],
[
-0.00233553,
0.00032566,
0
],
[
-0.00400322,
0.00167323,
0
],
[
-0.00040906,
0.00184906,
0.00276445
],
[
-0.00040906,
0.00184906,
-0.00276445
],
[
0.00233553,
-0.00032566,
0
],
[
-0.00040906,
-0.00184906,
-0.00276445
],
[
-0.00172505,
-0.00014196,
-0.00090526
],
[
-0.00233553,
-0.00032566,
0
],
[
0.00019651,
0.00116023,
-0.00261868
],
[
-0.00019651,
-0.00116023,
-0.00261868
],
[
-0.00314115,
0.00212165,
-0.00037117
],
[
0.00040906,
0.00184906,
0.00276445
],
[
0.00040906,
0.00184906,
-0.00276445
],
[
-0.00040906,
-0.00184906,
0.00276445
],
[
-0.00314115,
-0.00212165,
0.00037117
],
[
-0.00019651,
0.00116023,
0.00261868
],
[
0.00172505,
0.00014196,
-0.00090526
],
[
0.00172505,
-0.00014196,
0.00090526
],
[
0.00314115,
-0.00212165,
-0.00037117
],
[
0.00040906,
-0.00184906,
0.00276445
],
[
-0.00524231,
0.00080188,
-0.00108853
],
[
-0.00524231,
0.00080188,
0.00108853
],
[
0.00524231,
0.00080188,
-0.00108853
],
[
-0.00524231,
-0.00080188,
-0.00108853
],
[
0.00524231,
0.00080188,
0.00108853
],
[
-0.00524231,
-0.00080188,
0.00108853
],
[
0.00524231,
-0.00080188,
-0.00108853
],
[
0.00524231,
-0.00080188,
0.00108853
],
[
-0.00314291,
-0.00129377,
0
],
[
-0.00314291,
0.00129377,
0
],
[
0.00256091,
-0.00166312,
0.0004759
],
[
-0.00256091,
0.00166312,
-0.0004759
],
[
-0.00256091,
0.00166312,
0.0004759
],
[
0.00068516,
-0.00401523,
0
],
[
0.00314291,
-0.00129377,
0
],
[
0.00256091,
-0.00166312,
-0.0004759
],
[
0.00256091,
0.00166312,
0.0004759
],
[
-0.00256091,
-0.00166312,
0.0004759
],
[
-0.00068516,
0.00401523,
0
],
[
-0.00256091,
-0.00166312,
-0.0004759
],
[
-0.00068516,
-0.00401523,
0
],
[
0.00256091,
0.00166312,
-0.0004759
],
[
0.00314291,
0.00129377,
0
],
[
0.00068516,
0.00401523,
0
],
[
0.00234532,
0.00065987,
0.00010301
],
[
0.00149196,
0.0041618,
0.00003037
],
[
-0.00105324,
0.00033873,
0
],
[
-0.00149196,
-0.0041618,
0.00003037
],
[
-0.00269647,
-0.00077597,
0.0003333
],
[
0.0002993,
-0.00014613,
0.0020188
],
[
0.0015018,
0.00251821,
-0.00192094
],
[
0.0002993,
0.00014613,
-0.0020188
],
[
0.00149196,
-0.0041618,
0.00003037
],
[
-0.00035523,
0.00195653,
0
],
[
0.00258215,
0.00012165,
0.0000148
],
[
-0.0002993,
0.00014613,
-0.0020188
],
[
-0.00024841,
0.00004351,
0
],
[
-0.00539886,
0.00083313,
0
],
[
0.00105324,
-0.00033873,
0
],
[
0.00149196,
0.0041618,
-0.00003037
],
[
0.00539886,
-0.00083313,
0
],
[
0.0015018,
0.00251821,
0.00192094
],
[
-0.0015018,
0.00251821,
0.00192094
],
[
0.00234532,
-0.00065987,
0.00010301
],
[
-0.00149196,
-0.0041618,
-0.00003037
],
[
0.00269647,
-0.00077597,
0.0003333
],
[
-0.00149196,
0.0041618,
-0.00003037
],
[
-0.0002993,
-0.00014613,
-0.0020188
],
[
-0.00258215,
0.00012165,
0.0000148
],
[
-0.00234532,
0.00065987,
0.00010301
],
[
0.0015018,
-0.00251821,
-0.00192094
],
[
0.0002993,
0.00014613,
0.0020188
],
[
-0.00234532,
-0.00065987,
-0.00010301
],
[
0.0015018,
-0.00251821,
0.00192094
],
[
-0.00258215,
-0.00012165,
-0.0000148
],
[
0.00258215,
-0.00012165,
0.0000148
],
[
0.00269647,
0.00077597,
-0.0003333
],
[
0.00024841,
-0.00004351,
0
],
[
0.00269647,
-0.00077597,
-0.0003333
],
[
-0.0002993,
-0.00014613,
0.0020188
],
[
-0.0015018,
0.00251821,
-0.00192094
],
[
0.00269647,
0.00077597,
0.0003333
],
[
-0.00035523,
-0.00195653,
0
],
[
0.00234532,
-0.00065987,
-0.00010301
],
[
0.00234532,
0.00065987,
-0.00010301
],
[
-0.00149196,
0.0041618,
0.00003037
],
[
-0.0002993,
0.00014613,
0.0020188
],
[
-0.00539886,
-0.00083313,
0
],
[
-0.00269647,
-0.00077597,
-0.0003333
],
[
-0.00234532,
0.00065987,
-0.00010301
],
[
0.00024841,
0.00004351,
0
],
[
0.00105324,
0.00033873,
0
],
[
0.00035523,
0.00195653,
0
],
[
0.00258215,
0.00012165,
-0.0000148
],
[
0.00539886,
0.00083313,
0
],
[
-0.00258215,
-0.00012165,
0.0000148
],
[
-0.0015018,
-0.00251821,
0.00192094
],
[
0.00258215,
-0.00012165,
-0.0000148
],
[
-0.00105324,
-0.00033873,
0
],
[
-0.00269647,
0.00077597,
-0.0003333
],
[
0.00149196,
-0.0041618,
-0.00003037
],
[
-0.00269647,
0.00077597,
0.0003333
],
[
-0.0015018,
-0.00251821,
-0.00192094
],
[
-0.00234532,
-0.00065987,
0.00010301
],
[
0.00035523,
-0.00195653,
0
],
[
-0.00258215,
0.00012165,
-0.0000148
],
[
-0.00024841,
-0.00004351,
0
],
[
0.0002993,
-0.00014613,
-0.0020188
]
] | 0.006068
| 0
|
pbe
| true
|
c3d33a5c86584a55b20b46a158180540_62_Na40Li8P16O64
|
[
"Al",
"Gd",
"Ru"
] | 4
|
A2BC
|
Al2GdRu
|
Gd1 Al2 Ru1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.62749021,
0,
0
],
[
2.3137451,
4.00752407,
0
],
[
2.3137451,
1.33584136,
3.77991586
]
] |
agm001990810
|
[
[
4.627490205000001,
2.6716827149999998,
1.88995793
],
[
0,
0,
0
],
[
6.941235330638379,
4.007524085857486,
2.8338847176212103
],
[
2.313745079361621,
1.335841344142514,
0.9460311423787895
]
] |
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Ru",
"Gd",
"Al",
"Al"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
3.5597017,
0,
0
],
[
0,
3.5597017,
0
],
[
0,
0,
3.4461172
]
] | -32.307332
|
[
-0.004,
-6.971,
0.005,
0.005
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00299433
],
[
0,
0,
-0.00299433
]
] | -7.026652
| 1.782207
|
pbe
| true
|
6d4fe4e8ce1b742c3fea122ca96b9e1d_225_Gd1Al2Ru1
|
[
"K",
"Mo",
"Tc"
] | 4
|
A2BC
|
KMo2Tc
|
K1 Tc1 Mo2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.87754559,
0,
0
],
[
0,
3.88003269,
0
],
[
0,
0,
3.88003269
]
] |
agm003901907
|
[
[
2.438772795,
0,
1.940016345
],
[
0,
0,
0
],
[
0,
1.940016345,
1.940016345
],
[
2.438772795,
1.940016345,
0
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"K",
"Mo",
"Mo",
"Tc"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
5.0050406,
0,
0
],
[
0,
4.9295173,
0
],
[
0,
0,
4.9295173
]
] | -25.811595
|
[
0.057,
-0.115,
-0.115,
1.489
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.448741
| 4.693778
|
pbe
| true
|
9e346afd1ba921662641ac60b3ae94ad_123_K1Tc1Mo2
|
[
"In",
"P",
"Sc"
] | 4
|
A2BC
|
InP2Sc
|
Sc1 In1 P2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.47265036,
0,
0
],
[
0,
4.64067831,
0
],
[
0,
0,
3.51996103
]
] |
agm003915270
|
[
[
0,
2.320339155,
1.759980515
],
[
0,
0,
0
],
[
2.23632518,
2.320339155,
0
],
[
2.23632518,
0,
1.759980515
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"In",
"P",
"P",
"Sc"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
3.7752178,
0,
0
],
[
0,
3.5784178,
0
],
[
0,
0,
3.6503878
]
] | -21.333426
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 1.404254
|
pbe
| true
|
3fbec861d9db8f41b2bfa29090f89985_47_Sc1In1P2
|
[
"Al",
"Gd",
"Si"
] | 4
|
A2BC
|
AlGdSi2
|
Gd1 Al1 Si2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.27490019,
0,
0
],
[
2.13745009,
3.70217216,
0
],
[
2.13745009,
1.23405739,
4.86975807
]
] |
agm001933351
|
[
[
2.1374522517096812,
1.2340586335128736,
0.6548556032172765
],
[
6.4123481182903195,
3.7021709164871264,
4.214902466782723
],
[
4.274900185,
2.468114775,
2.434879035
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Gd",
"Al"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
1.8399286,
0,
0
],
[
0,
1.8399286,
0
],
[
0,
0,
1.9484848
]
] | -29.997457
|
[
-0.013,
-0.013,
6.944,
-0.006
] |
[
[
0,
0,
-0.00511792
],
[
0,
0,
0.00511792
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 6.984882
| 2.158024
|
pbe
| true
|
db9afed0fd71d7ee08ffaa490f5d802c_166_Gd1Al1Si2
|
[
"K",
"Ni",
"Sc"
] | 4
|
A2BC
|
KNiSc2
|
K1 Sc2 Ni1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.49956562,
3.49956562
],
[
3.49956562,
0,
3.49956562
],
[
3.49956562,
3.49956562,
0
]
] |
agm002689426
|
[
[
1.74978281,
1.74978281,
1.74978281
],
[
5.2493484299999995,
5.2493484299999995,
5.2493484299999995
],
[
3.49956562,
3.49956562,
3.49956562
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Sc",
"Ni",
"K"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-1.3598474,
0,
0
],
[
0,
-1.3598474,
0
],
[
0,
0,
-1.3598474
]
] | -17.334583
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001
| 4.445622
|
pbe
| true
|
4b6ae7b7ae6e13725a98eaff62bc71e4_225_K1Sc2Ni1
|
[
"In",
"Pm",
"Sm"
] | 4
|
A2BC
|
In2PmSm
|
Pm1 Sm1 In2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.83765246,
0,
0
],
[
0,
5.43086838,
0
],
[
0,
0,
5.43086838
]
] |
agm001209200
|
[
[
0,
0,
2.71543419
],
[
0,
2.71543419,
0
],
[
1.91882623,
0,
0
],
[
1.91882623,
2.71543419,
2.71543419
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
|
[
"In",
"In",
"Sm",
"Pm"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
2.5410867,
0,
0
],
[
0,
2.4513917,
0
],
[
0,
0,
2.4513917
]
] | -16.926117
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002
| 1.786269
|
pbe
| true
|
3de4687af84fc46dc9e9fc9ae3f1aaec_123_Pm1Sm1In2
|
[
"Mg",
"Os",
"Ru"
] | 4
|
A2BC
|
Mg2OsRu
|
Mg2 Ru1 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.8931601,
0,
0
],
[
0,
2.8931601,
0
],
[
0,
0,
8.04875924
]
] |
agm003192725
|
[
[
1.44658005,
1.44658005,
5.831245501300009
],
[
0,
0,
7.73586807087499
],
[
1.44658005,
1.44658005,
2.3149410717468664
],
[
0,
0,
4.2398434560781375
]
] |
[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Ru",
"Mg",
"Mg",
"Os"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
4.5762463,
0,
0
],
[
0,
4.5762463,
0
],
[
0,
0,
4.1207643
]
] | -23.671319
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0.01595195
],
[
0,
0,
-0.00698338
],
[
0,
0,
0.00123915
],
[
0,
0,
-0.01020773
]
] | 0.000001
| 2.033373
|
pbe
| true
|
9dedf3580a9e26c3fed474537d8a498d_99_Mg2Ru1Os1
|
[
"Li",
"Na",
"O",
"Ti"
] | 28
|
A14B5C5D4
|
Li4Na5O14Ti5
|
Li4 Na5 O14 Ti5
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.04202574,
-1.72012271,
5.25359978
],
[
4.53545509,
-0.90532194,
-5.27304164
],
[
-0.006078,
5.22643649,
0.02810554
]
] |
mp-775424
|
[
[
3.031115484311982,
1.6869918693526642,
2.6514923535560593
],
[
4.517429371057355,
-0.7948921770941713,
2.6114956713588473
],
[
4.433136541800283,
0.854263350383672,
-2.631370068551365
],
[
6.0777303397723,
3.4505666705093136,
-2.658867568913622
],
[
5.98941392039317,
1.7564101344090286,
2.6796960468208995
],
[
2.9620541506755265,
3.4665460617942108,
-2.62331194117713
],
[
3.0332854837849363,
-0.026473801419723355,
-0.04613458747448988
],
[
7.582461570140702,
-0.8349397122144959,
2.6821081141679697
],
[
9.052459000400992,
0.005771956704048799,
0.05324733221167504
],
[
0.0493642190854705,
5.201809612629132,
0.010162509448972594
],
[
1.5274814888228272,
2.595044919387597,
-0.039687926688807815
],
[
4.459457433576602,
2.629507397976467,
-0.037814195956463785
],
[
6.082161769553772,
-0.0012780446078690978,
0.027485701715264963
],
[
7.646290635905825,
2.5983372050689195,
0.09164820950930384
],
[
1.420079569241027,
4.33596314429572,
-1.0926507356609674
],
[
1.3979088124200496,
0.9511868649851583,
1.0561166010871708
],
[
3.0122092845558033,
3.3487213432261216,
1.0857292298728627
],
[
2.984596884596911,
1.9414016949649495,
-1.2266657926082405
],
[
4.636232054166806,
-0.9480198939346792,
-1.081764579461935
],
[
4.633077107720352,
2.642746344169952,
-4.225391877296376
],
[
4.604415074596359,
0.928098786921106,
1.0250268067374266
],
[
6.05036948790369,
3.518317518665423,
1.121790509360647
],
[
6.190157858394416,
-0.0818173440074314,
4.128473277762525
],
[
6.0491323777914126,
1.686421269505227,
-1.047737614992328
],
[
7.481665132935025,
-0.9414343866775311,
-1.027818572474346
],
[
7.475361449241683,
0.8911059078889031,
1.150248606871358
],
[
9.02708498787918,
-1.9446761420582048,
1.1943187206390444
],
[
9.032978004030065,
1.8761699685809512,
-1.051927169446589
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Na",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-20 22:20:44
|
[
0.14285714285714285,
0.17857142857142858,
0.5,
0.17857142857142858
] |
[] | -193.002239
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.087,
0.138,
0.318,
0.181,
0.175,
-0.001,
-0.002,
0.009,
0.007,
-0.005,
0,
-0.006,
-0.007,
0.001,
-0.01,
-0.003,
0.001,
0.002,
0.001
] |
[] | 0.886
| 5.118824
|
pbe
| true
|
4e59a96d49e95dfa5b98bcb7a087cf5e_1_Na5Li4Ti5O14
|
[
"Mg",
"Os",
"Tb"
] | 3
|
ABC
|
MgOsTb
|
Tb1 Mg1 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.41112538,
0,
0
],
[
0,
3.41112538,
0
],
[
-1.70556269,
-1.70556269,
5.4250825
]
] |
agm001849702
|
[
[
-1.7055626778412814e-8,
-1.7055626778412814e-8,
2.994685739861325
],
[
1.7055626729443731,
1.7055626729443731,
1.6249806575616252
],
[
1.7055626729443734,
1.7055626729443734,
4.602963056662875
]
] |
[{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Os",
"Mg",
"Tb"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.0392165,
0,
0
],
[
0,
3.0392165,
0
],
[
0,
0,
2.4443157
]
] | -17.351439
|
[
0,
0,
0
] |
[
[
0,
0,
-0.00486639
],
[
0,
0,
-0.00432592
],
[
0,
0,
0.00919231
]
] | 0
| 1.855064
|
pbe
| true
|
7c1b9d7150dfb145de41065b6f602cab_107_Tb1Mg1Os1
|
[
"Li",
"Na",
"P",
"Se"
] | 20
|
A6B2CD
|
LiNaP2Se6
|
Na2 Li2 P4 Se12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.72937487,
0.00512804,
0.00532175
],
[
2.14600635,
9.04707716,
-0.02006588
],
[
2.14600635,
-0.35534845,
9.0401181
]
] |
agm004979462
|
[
[
3.8283500674999997,
7.865914074305157,
1.1206694895475287
],
[
7.193037502499999,
0.830942675694844,
7.904704480452472
],
[
3.8283500674999997,
2.0767484824571785,
6.699113555836533
],
[
7.1930375025,
6.620108267542822,
2.3262604141634675
],
[
4.990442381514443,
7.006870094113101,
5.740232520162299
],
[
2.666257753485557,
3.2176874310809493,
1.8079163339008248
],
[
6.030945188485556,
1.6899866558869,
3.2851414498377025
],
[
8.355129816514443,
5.479169318919052,
7.2174576360991765
],
[
5.150634891076308,
8.507086978197039,
7.32612064662823
],
[
2.506065243923692,
1.6884887923695149,
0.24995504672932695
],
[
5.870752678923692,
0.18976977180296106,
1.699253323371772
],
[
8.515322326076308,
7.008367957630486,
8.775418923270674
],
[
5.359851043255097,
7.736131226053313,
3.7334274615818277
],
[
2.296849091744902,
5.25014116218767,
1.1535309936023281
],
[
5.661536526744902,
0.9607255239466874,
5.291946508418173
],
[
8.724538478255097,
3.4467155878123306,
7.871842976397673
],
[
2.8676689590629563,
6.102180920536112,
5.339991814814357
],
[
4.789031175937043,
3.5841242198968053,
2.7268174185899237
],
[
8.153718610937045,
2.594675829463889,
3.6853821551856436
],
[
6.232356394062957,
5.1127325301031945,
6.298556551410077
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Na",
"Na",
"Li",
"Li",
"P",
"P",
"P",
"P",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] |
2023-11-16 06:57:59
|
[
0.1,
0.1,
0.2,
0.6
] |
[
[
0.27049005,
0.04717971,
0.04896189
],
[
0.04717965,
0.29974392,
0.03267272
],
[
0.04896183,
0.03267272,
0.30216736
]
] | -77.080921
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.00052443,
0.00050534
],
[
0,
0.00052443,
-0.00050534
],
[
0,
-0.00056371,
0.00054319
],
[
0,
0.00056371,
-0.00054319
],
[
0.00127623,
-0.00322254,
0.00220396
],
[
-0.00127623,
-0.00232187,
0.00313864
],
[
-0.00127623,
0.00322254,
-0.00220396
],
[
0.00127623,
0.00232187,
-0.00313864
],
[
-0.00108171,
0.00037741,
-0.00298716
],
[
0.00108171,
0.0029991,
-0.00026644
],
[
0.00108171,
-0.00037741,
0.00298716
],
[
-0.00108171,
-0.0029991,
0.00026644
],
[
0.00178964,
-0.0002046,
0.00666316
],
[
-0.00178964,
-0.00666617,
-0.00004248
],
[
-0.00178964,
0.0002046,
-0.00666316
],
[
0.00178964,
0.00666617,
0.00004248
],
[
0.00180441,
-0.00319381,
0.00681812
],
[
-0.00180441,
-0.0069318,
0.00293893
],
[
-0.00180441,
0.00319381,
-0.00681812
],
[
0.00180441,
0.0069318,
-0.00293893
]
] | -0
| -0.010131
|
pbe
| true
|
bdb58cd72a98a80fbc1dd5778baddf1c_15_Na2Li2P4Se12
|
[
"Mg",
"Os",
"Tl"
] | 3
|
ABC
|
MgOsTl
|
Mg1 Tl1 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.43019037,
0,
0
],
[
2.21509519,
3.83665741,
0
],
[
2.21509519,
1.2788858,
3.61723529
]
] |
agm003966526
|
[
[
6.6452855625,
3.8366574074999997,
2.7129264675
],
[
0,
0,
0
],
[
4.430190375,
2.557771605,
1.808617645
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Mg",
"Os",
"Tl"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.6023693,
0,
0
],
[
0,
5.6023693,
0
],
[
0,
0,
5.6023693
]
] | -12.010068
|
[
0,
0.001,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001245
| 3.711807
|
pbe
| true
|
f4d22964314dc6f0c55d74986102344c_216_Mg1Tl1Os1
|
[
"Li",
"Na",
"S",
"Ti"
] | 36
|
A8B5C3D2
|
Li3Na5S8Ti2
|
Li6 Na10 S16 Ti4
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.51353208,
0,
4.66880468
],
[
4.02126563,
8.84766838,
2.76383539
],
[
-0.00033755,
-0.00239936,
10.09720063
]
] |
mp-554395
|
[
[
6.058417633599478,
2.3481434456172874,
8.87252815233403
],
[
11.460058197568477,
6.635151445,
9.2279561602196
],
[
7.247539175825257,
4.5633118806443855,
12.107469923639727
],
[
5.286920984174744,
4.281957139355614,
5.422370776360275
],
[
6.476042526400522,
6.4971255743827125,
8.657312547665969
],
[
1.0744019624315224,
2.210117575,
8.3018845397804
],
[
0.9112977237022103,
0.140677370644385,
3.304703869399271
],
[
11.62316243629779,
8.704591649355615,
14.225136830600727
],
[
8.299550535370216,
6.773177315617287,
5.332158782374168
],
[
4.2349096246297835,
2.0720917043827125,
12.197681917625832
],
[
2.6232441905251225,
2.1388432375813635,
5.337640902705669
],
[
7.921430021867385,
2.2837912724186364,
5.773021613541349
],
[
4.613030138132614,
6.561477747581364,
11.75681908645865
],
[
4.256597265,
-0.00119968,
7.383002655
],
[
2.010632815,
4.42383419,
1.381917695
],
[
9.911215969474876,
6.706425782418636,
12.19219979729433
],
[
3.4296229432094183,
4.707689100898743,
8.59119299332222
],
[
9.10483721679058,
4.137579919101258,
8.938647706677779
],
[
5.9287116323296845,
0.28505459089874224,
4.633705059274372
],
[
6.605748527670315,
8.560214429101258,
12.896135640725628
],
[
8.881245358886593,
8.77396460500276,
12.997005980555247
],
[
10.819135550221713,
7.284494640342166,
6.444403978139107
],
[
3.6532148011134047,
0.07130441499723979,
4.532834719444753
],
[
5.880033923281971,
8.406500346899726,
10.7458641657235
],
[
8.63284691986267,
2.2299900418622323,
10.118461088966757
],
[
4.737952523621695,
4.49393892499724,
10.455686190704881
],
[
6.654426236718027,
0.4387686731002742,
6.7839765342764995
],
[
8.768390893350503,
5.9858082496578335,
10.183922398395783
],
[
6.669468189097714,
2.1902451081377676,
13.69866832067528
],
[
5.864991970902286,
6.655023911862232,
3.8311723793247205
],
[
2.794567294299541,
3.9838658368997253,
3.7258167957245085
],
[
9.739892865700458,
4.861403183100275,
13.80402390427549
],
[
1.7153246097782873,
1.5607743796578342,
11.085436721860892
],
[
3.7660692666494953,
2.859460770342166,
7.345918301604217
],
[
7.796507636378304,
4.35133009500276,
7.074154509295119
],
[
3.9016132401373302,
6.615278978137768,
7.411379611033243
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Ti",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S"
] |
2014-03-06 01:02:09
|
[
0.16666666666666666,
0.2777777777777778,
0.4444444444444444,
0.1111111111111111
] |
[] | -168.943865
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 2.060155
|
pbe
| true
|
e16b1e0108d3eb8f5c7f7bbb6520d21e_15_Na10Li6Ti4S16
|
[
"Al",
"Ge",
"La"
] | 7
|
A4B2C
|
AlGe4La2
|
La2 Al1 Ge4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.87266745,
0,
0
],
[
0,
4.87266745,
0
],
[
2.43633372,
2.43633372,
7.57253807
]
] |
agm001075864
|
[
[
2.4363337460087187,
2.4363337460087187,
5.080595487491402
],
[
4.872667423991281,
4.872667423991281,
2.491942582508599
],
[
0,
2.436333725,
0
],
[
2.436333725,
0,
0
],
[
0,
0,
0
],
[
2.436333748009019,
2.436333748009019,
2.0511251499533945
],
[
4.872667421990981,
4.872667421990981,
5.521412920046606
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Ge",
"Ge",
"Ge",
"Ge",
"Al",
"La",
"La"
] |
2023-11-16 06:57:59
|
[
0.14285714285714285,
0.5714285714285714,
0.2857142857142857
] |
[
[
1.6827316,
0,
0
],
[
0,
1.6827316,
0
],
[
0,
0,
1.4897414
]
] | -33.982719
|
[
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
-0.0008158
],
[
0,
0,
0.0008158
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00000426
],
[
0,
0,
0.00000426
]
] | -0.000001
| 4.494388
|
pbe
| true
|
57a9bd4e51a1871fb232e2cd3006e820_139_La2Al1Ge4
|
[
"Al",
"Ge",
"Lu"
] | 4
|
A2BC
|
AlGe2Lu
|
Al1 Ge2 Lu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.460017487,
3.460017487
],
[
3.460017487,
0,
3.460017487
],
[
3.460017487,
3.460017487,
0
]
] |
oqmd-5733818
|
[
[
3.46002,
3.46002,
3.46002
],
[
0,
0,
0
],
[
5.19003,
5.19003,
5.19003
],
[
1.73001,
1.73001,
1.73001
]
] |
[{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}]
|
[
"Al",
"Ge",
"Ge",
"Lu"
] |
2024-11-01 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.76009069,
0,
0
],
[
0,
2.76009069,
0
],
[
0,
0,
2.76009069
]
] | -17.5411
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001082
| null |
pbe
| true
|
979c061a15594fa73bff08c0c636f3bb_216_Lu1Al1Ge2
|
[
"Be",
"Ir",
"Ru"
] | 4
|
A2BC
|
Be2IrRu
|
Be2 Ru1 Ir1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.89540081,
-0.00130794,
-0.00517025
],
[
2.95687774,
2.53594621,
-0.00517025
],
[
0.87586939,
0.32398159,
4.69294263
]
] |
agm004370245
|
[
[
1.9320369849999999,
0.714654965,
1.1706505325
],
[
5.796110955,
2.143964895,
3.5119515975
],
[
0.0112663418464681,
0.0041673876825285,
0.0037566705973207004
],
[
3.8528076281535317,
1.4251425423174715,
2.3375443944026797
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ru",
"Ir",
"Be",
"Be"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-0.05672799,
-0.03543051,
-0.42908847
],
[
-0.03543051,
0.02595113,
-0.1587186
],
[
-0.4290886,
-0.15871865,
0.7189398
]
] | -26.473951
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00021786,
0.00008059,
-0.00338628
],
[
-0.00021786,
-0.00008059,
0.00338628
]
] | -0.000126
| 2.460388
|
pbe
| true
|
4233c89f8390ab275dae91e83f28e62e_12_Be2Ru1Ir1
|
[
"Be",
"Ir",
"Ru"
] | 80
|
A12B5C3
|
Be3Ir12Ru5
|
Be12 Ru20 Ir48
| 3
|
[
1,
1,
1
] | 3
|
[
[
12.0774744,
0,
0
],
[
-4.0258248,
11.38675206,
0
],
[
-4.0258248,
-5.69337603,
9.86121655
]
] |
agm001165470
|
[
[
7.0451934,
3.5583600187499997,
1.23265206875
],
[
7.0451934,
7.82839204125,
1.23265206875
],
[
-1.0064561999999997,
4.98170402625,
6.16326034375
],
[
1.0064562000000001,
-0.71167200375,
3.6979562062499998
],
[
9.0581058,
0,
2.4653041375
],
[
1.0064562000000004,
5.69337603,
2.4653041375
],
[
3.0193686,
0,
7.3959124124999995
],
[
-5.032280999999999,
5.6933760300000005,
7.3959124124999995
],
[
3.019368600000001,
6.405048033750001,
6.16326034375
],
[
5.032281,
0.71167200375,
3.6979562062499998
],
[
-3.0193685999999995,
-2.13501601125,
8.62856448125
],
[
-3.0193685999999995,
2.13501601125,
8.62856448125
],
[
-1.0064561999999997,
2.846688015,
2.4653041375
],
[
-2.0129124,
5.69337603,
0
],
[
0,
0,
0
],
[
3.0193686000000004,
2.13501601125,
1.23265206875
],
[
4.0258248000000005,
-2.846688015,
4.930608275
],
[
4.0258248000000005,
5.69337603,
0
],
[
-3.0193685999999995,
6.405048033749999,
3.6979562062499998
],
[
5.032281000000001,
-3.5583600187499997,
8.62856448125
],
[
5.032281,
4.98170402625,
3.6979562062499998
],
[
1.0064562,
-2.846688015,
7.3959124124999995
],
[
3.019368600000001,
8.540064045000001,
2.4653041375
],
[
2.0129124000000007,
2.846688015,
4.930608275
],
[
6.0387372,
0,
0
],
[
-2.0129124,
-2.846688015,
4.930608275
],
[
-1.0064561999999997,
0.71167200375,
6.16326034375
],
[
-1.0064561999999997,
9.25173604875,
1.23265206875
],
[
-4.0258248,
2.846688015,
4.930608275
],
[
7.0451934,
-0.71167200375,
6.16326034375
],
[
1.0064562000000001,
3.5583600187499997,
8.62856448125
],
[
5.032280999999999,
2.846688015,
7.3959124124999995
],
[
8.167352609916959,
1.0323820959365517,
0.7086756370805914
],
[
-0.11570305017520804,
3.976610110823958,
4.390877070709484
],
[
8.669226422454239,
2.785231493715528,
2.5402402123486083
],
[
5.42116037754576,
2.0393912061253254,
1.248406939983273
],
[
1.749111695231425,
4.635921729371335,
6.6123007005708
],
[
8.289722748026952,
5.345678367557323,
1.6816924255708
],
[
-0.61757682245424,
6.439216317590203,
3.7886471523318814
],
[
-3.4082480983205032,
9.347360853874672,
1.248406939983273
],
[
0.2638005839938327,
6.750830330628663,
6.6123007005708
],
[
5.800664092231295,
6.041073578575156,
1.6816924255708
],
[
5.923034190083041,
2.749147958178834,
3.682201335016727
],
[
5.923034149824792,
10.354370077930968,
0.7086756370805914
],
[
-3.762024095231424,
5.197693234163786,
5.639283912080592
],
[
2.2509854675104566,
4.410836556176978,
1.1419611226681186
],
[
-3.910121830341288,
8.637604215688686,
3.682201335016727
],
[
1.8972094303412879,
-1.7167658053085215,
5.470339479290516
],
[
-0.26380070476857576,
0.561771504792452,
2.3903680626513912
],
[
2.2509855480269523,
7.323613223199458,
0.539731204290516
],
[
5.4211603775457595,
8.60152056628447,
2.5402402123486083
],
[
-0.2380730675104559,
4.063138950668062,
0.539731204290516
],
[
-2.276713104768575,
6.25514753479245,
7.470848487348609
],
[
2.6304891016794962,
4.947535742409797,
3.7886471523318814
],
[
5.774936616006167,
6.189058825836211,
5.639283912080592
],
[
4.263897907768705,
-1.2825395876905419,
8.71925542733188
],
[
1.395335698320504,
0.745840287590202,
6.0725693976681185
],
[
-1.7491118160061678,
-0.4956827958362123,
4.221932637919409
],
[
-0.23807310776870386,
6.975915617690541,
1.1419611226681186
],
[
-1.3953355775457599,
-2.908144536284471,
7.320976337651391
],
[
6.302537904768576,
-0.5617715047924521,
2.3903680626513912
],
[
4.263897867510457,
1.6302370793319374,
9.321485345709485
],
[
1.7748392519730485,
-1.6302371931994586,
9.321485345709485
],
[
2.1286153696587125,
7.410141835308521,
4.390877070709484
],
[
4.289625504768577,
5.131604525207547,
7.470848487348609
],
[
7.935946630341289,
-2.944228185688686,
6.179015214983273
],
[
7.787848895231424,
0.49568279583621194,
4.221932637919409
],
[
-1.8972093498247917,
-4.660994047930968,
9.152540912919408
],
[
1.7748393324895446,
1.2825394738230211,
8.71925542733188
],
[
3.7620242160061683,
-1.057454300628664,
3.2489158494291996
],
[
-1.7748392922312954,
-0.347697548575156,
8.1795241244292
],
[
-1.8972093900830396,
2.944228071821167,
6.179015214983273
],
[
7.434072898320504,
-3.653984823874674,
8.612809610016727
],
[
4.64340162245424,
-0.7458402875902027,
6.0725693976681185
],
[
-1.3953355775457599,
3.653984823874674,
8.612809610016727
],
[
-4.263897948026951,
0.34769766244267697,
8.1795241244292
],
[
2.276713104768576,
1.057454300628664,
3.2489158494291996
],
[
-4.643401622454239,
2.908144536284471,
7.320976337651391
],
[
4.141527850175209,
1.7167659191760427,
5.470339479290516
],
[
-4.141527809916959,
4.660993934063448,
9.152540912919408
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Be",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir"
] |
2023-11-16 06:57:59
|
[
0.15,
0.6,
0.25
] |
[
[
-0.11662012,
0,
0
],
[
0,
-0.11662012,
0
],
[
0,
0,
-0.11662012
]
] | -598.482334
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00344736,
0.00355408,
0.00110308
],
[
0.00344736,
0.00273234,
-0.00252639
],
[
-0.00037437,
-0.00490527,
0.00123725
],
[
0.00037437,
-0.00352412,
0.00362947
],
[
-0.00449994,
-0.00007746,
-0.00234032
],
[
-0.00142695,
0.00426841,
-0.00234032
],
[
0.00037437,
-0.00138115,
0.00486671
],
[
-0.00037437,
0.00352412,
0.00362947
],
[
0.00449994,
0.00007746,
-0.00234032
],
[
0.00142695,
-0.00426841,
-0.00234032
],
[
0.00344736,
0.00082175,
-0.00362947
],
[
0.00344736,
-0.00355408,
0.00110308
],
[
0.00449994,
-0.00206551,
0.00110308
],
[
-0.00142695,
-0.00010742,
-0.00486671
],
[
-0.00344736,
-0.00082175,
-0.00362947
],
[
0.00344736,
0.00273234,
0.00252639
],
[
-0.00449994,
-0.00198805,
-0.00123725
],
[
-0.00142695,
-0.00416098,
0.00252639
],
[
0.00037437,
0.00490527,
0.00123725
],
[
0.00142695,
0.00416098,
0.00252639
],
[
-0.00449994,
-0.00198805,
0.00123725
],
[
-0.00037437,
0.00138115,
0.00486671
],
[
-0.00449994,
0.00206551,
0.00110308
],
[
-0.00142695,
-0.00010742,
0.00486671
],
[
0.00037437,
-0.00138115,
-0.00486671
],
[
0.00449994,
-0.00206551,
-0.00110308
],
[
0.00142695,
0.00010742,
-0.00486671
],
[
-0.00037437,
-0.00490527,
-0.00123725
],
[
0.00449994,
0.00198805,
-0.00123725
],
[
-0.00142695,
-0.00416098,
-0.00252639
],
[
0.00142695,
0.00416098,
-0.00252639
],
[
-0.00344736,
-0.00273234,
-0.00252639
],
[
0.00449994,
0.00198805,
0.00123725
],
[
0.00344736,
0.00082175,
0.00362947
],
[
-0.00449994,
0.00206551,
-0.00110308
],
[
-0.00344736,
0.00355408,
-0.00110308
],
[
0.00142695,
0.00010742,
0.00486671
],
[
-0.00449994,
-0.00007746,
0.00234032
],
[
-0.00142695,
0.00426841,
0.00234032
],
[
-0.00344736,
-0.00082175,
0.00362947
],
[
0.00037437,
-0.00352412,
-0.00362947
],
[
-0.00037437,
0.00138115,
-0.00486671
],
[
-0.00037437,
0.00352412,
-0.00362947
],
[
0.00142695,
-0.00426841,
0.00234032
],
[
0.00449994,
0.00007746,
0.00234032
],
[
0.00037437,
0.00490527,
-0.00123725
],
[
-0.00344736,
-0.00273234,
0.00252639
],
[
0.00344736,
-0.00355408,
-0.00110308
]
] | 0.003263
| 101.41983
|
pbe
| true
|
5da769aa86ef4956e13cb4d4e233d05d_230_Be12Ru20Ir48
|
[
"Be",
"Ir",
"Sc"
] | 4
|
A2BC
|
BeIr2Sc
|
Sc1 Be1 Ir2
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.80608161,
0,
0
],
[
0,
3.85075877,
0
],
[
0,
0,
5.41297998
]
] |
agm004070499
|
[
[
0,
0,
2.653655353919815
],
[
1.403040805,
1.925379385,
4.3524993632658875
],
[
0,
0,
5.2118279603142215
],
[
1.403040805,
1.925379385,
1.314467218370277
]
] |
[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Be",
"Ir",
"Ir"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.34794074,
0,
0
],
[
0,
0.25490826,
0
],
[
0,
0,
0.40322438
]
] | -29.462694
|
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00298941
],
[
0,
0,
-0.00223168
],
[
0,
0,
0.00536577
],
[
0,
0,
-0.00014468
]
] | 0.000004
| 3.296984
|
pbe
| true
|
daee1d150e16101ae8ff3ef22bf124b6_25_Sc1Be1Ir2
|
[
"Ge",
"Li",
"Sm"
] | 7
|
A4B2C
|
Ge4Li2Sm
|
Li2 Sm1 Ge4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.92733989,
-1e-8,
2.84455508
],
[
2.46367045,
4.84163135,
1.42227755
],
[
0.04301154,
0,
5.61534351
]
] |
agm006074401
|
[
[
4.9488459125,
2.4208156675,
5.652226840000001
],
[
2.4851759675,
2.4208156725,
4.2299492999999995
],
[
0,
0,
0
],
[
3.4383958040428424,
-6.9245059e-9,
5.423710569519231
],
[
3.995626075957157,
4.841631346924506,
4.45846557048077
],
[
2.5066792403413505,
1.8635448234494623,
7.037619645794237
],
[
4.92734263965865,
2.9780865165505377,
2.844556494205763
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
|
[
"Li",
"Li",
"Sm",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2023-11-16 06:57:59
|
[
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] |
[
[
1.8285999,
1.9e-7,
-0.02447341
],
[
1.9e-7,
1.8709933,
0
],
[
-0.02447341,
0,
1.8568643
]
] | -29.770934
|
[
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00059028,
0,
-0.00102248
],
[
-0.00059028,
0,
0.00102248
],
[
0,
0.00118063,
0
],
[
0,
-0.00118063,
0
]
] | 0
| 1.676319
|
pbe
| true
|
3d96961ae64fc7218a8bdc2fa6eea0e7_139_Li2Sm1Ge4
|
[
"Cu",
"In"
] | 9
|
A5B4
|
Cu5In4
|
In4 Cu5
| 2
|
[
1,
1,
1
] | 3
|
[
[
-4.37865534,
4.37865534,
2.04254042
],
[
4.37865534,
-4.37865534,
2.04254042
],
[
4.37865534,
4.37865534,
-2.04254042
]
] |
agm005504594
|
[
[
6.062632457658594e-17,
2.6827567639486776,
-7.112486286663964e-18
],
[
-3.9606730733322597e-17,
6.074553916051323,
-1.0627128386391291e-16
],
[
2.6827567639486776,
6.062632457658594e-17,
-7.112486286663964e-18
],
[
6.074553916051323,
-3.9606730733322597e-17,
-1.0627128386391291e-16
],
[
0,
0,
0
],
[
3.0720206686309397,
3.0720206686309397,
2.0425404056082292e-8
],
[
1.30663467136906,
1.3066346713690602,
2.0425403995745954
],
[
-1.306634627582507,
1.306634627582507,
2.04254042
],
[
1.306634627582507,
-1.306634627582507,
2.04254042
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"In",
"In",
"In",
"In",
"Cu",
"Cu",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.5555555555555556,
0.4444444444444444
] |
[
[
-5.0152583,
0,
0
],
[
0,
-5.0152583,
0
],
[
0,
0,
-5.2375555
]
] | -30.395152
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00117026,
0
],
[
0,
-0.00117026,
0
],
[
0.00117026,
0,
0
],
[
-0.00117026,
0,
0
],
[
0,
0,
0
],
[
-0.00747345,
-0.00747345,
0
],
[
0.00747345,
0.00747345,
0
],
[
-0.00747345,
0.00747345,
0
],
[
0.00747345,
-0.00747345,
0
]
] | 0
| 3.034008
|
pbe
| true
|
060eb829c85679680bba1ceacffdf4bd_139_In4Cu5
|
[
"Li",
"Nb",
"O",
"P"
] | 36
|
A12B4CD
|
LiNbO12P4
|
Li2 Nb2 O24 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.17983131,
0,
-0.12765907
],
[
0,
8.32131901,
0
],
[
-0.38896137,
0,
7.69921837
]
] |
mp-757788
|
[
[
2.196326079073295,
5.09682511875535,
4.914120498158644
],
[
4.594543860926706,
0.9361656137553507,
2.657438801841356
],
[
1.7141042867080887,
1.827859269472798,
1.6864745248228241
],
[
5.076766042253281,
5.988518774472798,
5.885077075958805
],
[
-0.17939639300391008,
1.0303219208458314,
4.489718785158571
],
[
0.5733836084039481,
6.881703444130457,
0.7954671056310163
],
[
2.4839570779248175,
8.215209960283556,
4.494683552370331
],
[
2.979791707100836,
5.067285601254512,
0.7120870988413647
],
[
3.8110782328991633,
0.9066260962545121,
6.859472201158635
],
[
4.306912862075183,
4.054550455283556,
3.0768757476296686
],
[
6.217486331596052,
2.7210439391304573,
6.776092194368983
],
[
6.97026633300391,
5.190981425845831,
3.0818405148414287
],
[
-0.13042699390639426,
1.7560494485177218,
5.932117978510589
],
[
-0.3217524315524649,
6.626304855370016,
7.103213392741457
],
[
0.39143010199819855,
1.9335356938139128,
3.4427395894273363
],
[
0.5610903328929191,
8.278923054628711,
1.34923692800466
],
[
0.9162190434762167,
8.181808352203795,
4.784169585650395
],
[
1.1451123682600963,
4.607078132294496,
3.4333798638760227
],
[
2.1010829135138263,
6.398180637862701,
0.8576513508724833
],
[
2.1594226989598653,
3.8147128162850046,
0.6997072378118975
],
[
2.751057121426846,
0.3287813054347872,
3.0676498644966914
],
[
3.262664254505855,
1.107052553797471,
0.3081639798736943
],
[
3.002101569854675,
1.0560973729056866,
5.466520166545377
],
[
3.0445052734849978,
6.88223867136918,
4.917330739567596
],
[
3.746364666515002,
2.72157916636918,
2.654228560432403
],
[
3.7887683701453247,
5.216756877905686,
2.105039133454623
],
[
3.5282056854941453,
5.267712058797471,
7.263395320126305
],
[
4.0398128185731546,
4.489440810434787,
4.503909435503308
],
[
4.631447241040135,
7.975372321285004,
6.871852062188102
],
[
4.689787026486174,
2.2375211328627023,
6.713907949127517
],
[
5.645757571739904,
0.4464186272944958,
4.138179436123977
],
[
5.874650896523783,
4.021148847203795,
2.7873897143496045
],
[
6.229779607107081,
4.118263549628711,
6.2223223719953396
],
[
6.399439838001801,
6.094195198813912,
4.128819710572663
],
[
7.112622371552464,
2.4656453503700164,
0.46834590725854264
],
[
6.921296933906395,
5.9167089535177215,
1.6394413214894104
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Nb",
"Nb",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-05-05 14:51:57
|
[
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] |
[] | -261.331855
|
[
0,
0,
1.687,
1.686,
0.004,
0.009,
0.004,
0.009,
0.009,
0.004,
0.009,
0.004,
0.001,
0.001,
0.015,
-0.001,
0.002,
0.007,
0.003,
0.001,
-0.001,
0.009,
0.002,
-0.002,
-0.002,
0.002,
0.009,
-0.001,
0.001,
0.002,
0.006,
0.002,
-0.001,
0.015,
0.001,
0.001
] |
[] | 3.497
| 4.40492
|
pbe
| true
|
8a64a91f938564c4e61b677bc40fd102_4_Li2Nb2P8O24
|
[
"Cu",
"Ir"
] | 4
|
A3B
|
Cu3Ir
|
Cu3 Ir1
| 2
|
[
1,
1,
1
] | 3
|
[
[
2.64642535,
0,
0
],
[
-1.32321268,
2.29187159,
0
],
[
0,
0,
8.51769572
]
] |
agm003163970
|
[
[
-1.6565460124017317e-8,
1.5279144009729053,
6.388271790000001
],
[
0,
0,
0.0682870480028976
],
[
0,
0,
4.190560811997103
],
[
-1.6565460124017317e-8,
1.5279144009729053,
2.12942393
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"Cu",
"Cu",
"Cu"
] |
2023-11-16 06:57:59
|
[
0.75,
0.25
] |
[
[
-9.622238,
0,
0
],
[
0,
-9.622238,
0
],
[
0,
0,
-9.041116
]
] | -20.806023
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.01448436
],
[
0,
0,
-0.01448436
],
[
0,
0,
0
]
] | -0.000062
| 4.234734
|
pbe
| true
|
276d1ae3dfd7887487eeefff87fcb10b_187_Cu3Ir1
|
[
"Be",
"Ir",
"Sn"
] | 4
|
A2BC
|
BeIr2Sn
|
Be1 Ir2 Sn1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.119353,
3.119353
],
[
3.119353,
0,
3.119353
],
[
3.119353,
3.119353,
0
]
] |
oqmd-2328298
|
[
[
1.5596799999999975,
1.5596799999999975,
1.5596799999999975
],
[
0,
0,
0
],
[
4.67903,
4.67903,
4.67903
],
[
3.1193600000000017,
3.1193600000000017,
3.1193600000000017
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Be",
"Ir",
"Ir",
"Sn"
] |
2024-11-01 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.1803,
0,
0
],
[
0,
2.1803,
0
],
[
0,
0,
2.1803
]
] | -24.3634
|
[
0,
0.158,
0.142,
-0.002
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.300371
| null |
pbe
| true
|
1f17b09bb44c76b56503de7d286f5f4b_216_Be1Sn1Ir2
|
[
"K",
"Ru",
"W"
] | 4
|
A2BC
|
KRuW2
|
K1 Ru1 W2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.90566594,
0,
0
],
[
0,
3.84774854,
0
],
[
0,
0,
3.84774854
]
] |
agm004254025
|
[
[
2.45283297,
1.92387427,
0
],
[
2.45283297,
0,
1.92387427
],
[
0,
0,
0
],
[
0,
1.92387427,
1.92387427
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"K",
"Ru",
"W",
"W"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
5.3927984,
0,
0
],
[
0,
5.5413604,
0
],
[
0,
0,
5.5413604
]
] | -28.860709
|
[
0.015,
0.493,
-0.029,
-0.029
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.466079
| 4.465606
|
pbe
| true
|
b698cdfd493209fe82d7dd937543d35a_123_K1Ru1W2
|
[
"Li",
"Nb",
"O",
"Te"
] | 80
|
A12B3C3D2
|
Li3Nb2O12Te3
|
Li3 Nb2 O12 Te3
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.150825,
6.150825,
6.150825
],
[
-6.150825,
6.150825,
-6.150825
],
[
-6.150825,
-6.150825,
6.150825
]
] |
oqmd-1952302
|
[
[
1.5377099999999997,
6.150820000000004,
3.0754099999999953
],
[
4.818292169899233e-17,
9.226240000000004,
1.53771
],
[
-3.075409999999996,
1.5377100000000004,
-2.059408624064095e-16
],
[
-3.075409999999996,
7.6885300000000045,
-2.059408624064095e-16
],
[
-1.5377100000000004,
-1.3864050920563016e-16,
3.075409999999996
],
[
6.078608428695247e-15,
3.075410000000002,
4.613120000000002
],
[
-6.150820000000004,
3.075409999999996,
1.5377100000000008
],
[
-4.613120000000003,
6.150819999999997,
3.0754100000000015
],
[
-3.0754099999999953,
-1.53771,
6.150820000000004
],
[
-3.0754100000000024,
4.613120000000003,
6.150819999999997
],
[
-6.150819999999998,
-3.0754100000000024,
4.613120000000002
],
[
-7.6885300000000045,
-4.409472150100243e-16,
3.075409999999996
],
[
0,
0,
0
],
[
3.075410000000002,
3.075410000000002,
3.075410000000002
],
[
-3.075410000000002,
3.075410000000002,
-3.075410000000002
],
[
3.913267096760724e-17,
6.150820000000004,
3.913267096760724e-17
],
[
-3.075410000000002,
-3.075410000000002,
3.075410000000002
],
[
3.913267096760724e-17,
3.913267096760724e-17,
6.150820000000004
],
[
-6.150820000000004,
3.913267096760724e-17,
-3.913267096760724e-17
],
[
-3.075410000000002,
3.075410000000002,
3.075410000000002
],
[
-0.705019999999997,
4.275269999999996,
-0.2941399999999971
],
[
-2.781269999999999,
4.950959999999998,
-2.370389999999999
],
[
-0.7050200000000036,
10.426099999999998,
0.29413999999999674
],
[
2.7812699999999997,
4.950960000000004,
3.780429999999998
],
[
-2.3703899999999964,
8.932099999999997,
-1.1998599999999962
],
[
4.275269999999997,
6.444960000000002,
5.445799999999998
],
[
0.29413999999999985,
5.4457999999999975,
1.8755500000000052
],
[
-4.950960000000005,
3.780429999999998,
-3.3695499999999994
],
[
-0.2941400000000026,
0.7050199999999976,
1.8755500000000016
],
[
1.1998599999999957,
2.370389999999996,
3.3695500000000003
],
[
-1.8755499999999985,
6.444959999999997,
0.7050200000000011
],
[
-3.780429999999997,
2.7812700000000024,
-1.1998599999999973
],
[
-2.3703900000000013,
2.7812699999999966,
1.1998600000000037
],
[
-4.275270000000006,
6.4449599999999965,
-0.7050200000000012
],
[
-1.199860000000004,
8.521219999999998,
2.781269999999996
],
[
0.2941399999999994,
6.855850000000004,
4.275269999999999
],
[
-1.1998599999999973,
3.780429999999997,
3.3695500000000016
],
[
-6.444959999999997,
5.445800000000003,
-1.875549999999998
],
[
-4.275269999999996,
0.29414000000000184,
0.7050199999999971
],
[
2.3703899999999987,
2.7812699999999992,
7.350689999999997
],
[
-2.781270000000001,
-1.199859999999996,
2.3703899999999964
],
[
0.7050199999999945,
4.27527,
5.856689999999996
],
[
-3.369549999999995,
4.95096,
2.3703900000000018
],
[
-5.4457999999999975,
4.275269999999999,
0.29413999999999935
],
[
-2.7812700000000024,
1.1998599999999973,
3.780429999999997
],
[
-0.7050200000000009,
1.8755499999999985,
5.856690000000003
],
[
-3.3695499999999954,
7.350689999999998,
3.780430000000003
],
[
-6.855849999999997,
1.875549999999999,
0.2941400000000057
],
[
-1.8755499999999987,
5.856690000000002,
5.445800000000004
],
[
-8.52121999999999,
3.369550000000002,
-1.1998599999999973
],
[
-4.950960000000001,
2.3703900000000018,
2.781269999999996
],
[
0.294139999999997,
0.7050199999999975,
8.026379999999998
],
[
-4.950959999999998,
-2.3703899999999987,
3.3695499999999976
],
[
-6.4449599999999965,
-0.70502,
1.875549999999999
],
[
-3.780430000000003,
3.369549999999996,
4.950959999999999
],
[
-1.8755499999999985,
-0.2941399999999935,
6.855849999999998
],
[
-4.275269999999999,
-0.2941399999999991,
5.4457999999999975
],
[
-2.3703900000000013,
3.3695499999999945,
7.35069
],
[
-7.350689999999999,
3.780430000000002,
2.781269999999997
],
[
-5.856690000000003,
5.445800000000002,
4.275269999999993
],
[
-6.444960000000004,
0.7050199999999944,
4.275269999999999
],
[
-1.1998600000000037,
2.3703900000000013,
9.52037999999999
],
[
-3.780429999999998,
-2.7812699999999997,
7.350690000000004
],
[
-10.4261,
-0.2941400000000037,
0.7050200000000025
],
[
-5.445800000000005,
-4.275270000000004,
5.856690000000001
],
[
-8.932099999999993,
1.1998600000000037,
2.370390000000001
],
[
-5.445800000000004,
1.8755499999999985,
6.4449599999999965
],
[
-3.3695499999999954,
1.1998600000000037,
8.521219999999998
],
[
4.818292169899233e-17,
3.075409999999996,
1.53771
],
[
-4.613120000000002,
6.150819999999998,
-3.0754100000000024
],
[
3.0754100000000015,
4.613120000000002,
6.150819999999998
],
[
-3.0754100000000024,
4.613120000000002,
-6.6452344052323165e-15
],
[
-6.150820000000004,
3.0754099999999953,
-1.5377099999999997
],
[
-1.537710000000001,
6.150820000000004,
3.0754099999999953
],
[
-6.468880774164339e-16,
3.075409999999996,
7.6885300000000045
],
[
-4.613120000000003,
-6.420047805467248e-15,
3.0754100000000024
],
[
-3.075409999999996,
1.5377100000000004,
6.150820000000004
],
[
-9.226240000000004,
1.5377099999999997,
2.059408624064095e-16
],
[
-6.150819999999998,
3.075410000000002,
4.613120000000003
],
[
-1.53771,
2.350063526036148e-16,
9.226240000000004
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2024-11-01 00:00:00
|
[
0.15,
0.1,
0.6,
0.15
] |
[
[
20.24806,
0,
0
],
[
0,
20.24806,
0
],
[
0,
0,
20.24806
]
] | -507.134
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.003985,
-0.003577,
0.010999
],
[
-0.010999,
0.003577,
-0.003985
],
[
0.003985,
-0.003577,
-0.010999
],
[
0.010999,
0.003577,
-0.003985
],
[
-0.003985,
0.010999,
0.003577
],
[
-0.003577,
-0.010999,
0.003985
],
[
-0.010999,
0.003985,
0.003577
],
[
-0.003577,
-0.003985,
0.010999
],
[
0.010999,
-0.003985,
0.003577
],
[
-0.003577,
0.003985,
-0.010999
],
[
-0.003577,
-0.010999,
-0.003985
],
[
0.003985,
0.010999,
0.003577
],
[
-0.003985,
0.010999,
-0.003577
],
[
0.003577,
-0.010999,
0.003985
],
[
0.003577,
0.003985,
0.010999
],
[
-0.010999,
-0.003985,
-0.003577
],
[
0.003577,
-0.003985,
-0.010999
],
[
0.010999,
0.003985,
-0.003577
],
[
0.003577,
-0.010999,
-0.003985
],
[
0.003985,
0.010999,
-0.003577
],
[
-0.010999,
0.003577,
0.003985
],
[
-0.003985,
-0.003577,
0.010999
],
[
0.010999,
0.003577,
0.003985
],
[
-0.003985,
-0.003577,
-0.010999
],
[
-0.010999,
-0.003577,
-0.003985
],
[
0.003985,
0.003577,
0.010999
],
[
0.010999,
-0.003577,
-0.003985
],
[
0.003985,
0.003577,
-0.010999
],
[
-0.003577,
0.010999,
0.003985
],
[
-0.003985,
-0.010999,
0.003577
],
[
-0.003577,
0.003985,
0.010999
],
[
-0.010999,
-0.003985,
0.003577
],
[
-0.003577,
-0.003985,
-0.010999
],
[
0.010999,
0.003985,
0.003577
],
[
0.003985,
-0.010999,
0.003577
],
[
-0.003577,
0.010999,
-0.003985
],
[
0.003577,
0.010999,
0.003985
],
[
-0.003985,
-0.010999,
-0.003577
],
[
0.003577,
-0.003985,
0.010999
],
[
-0.010999,
0.003985,
-0.003577
],
[
0.010999,
-0.003985,
-0.003577
],
[
0.003577,
0.003985,
-0.010999
],
[
0.003985,
-0.010999,
-0.003577
],
[
0.003577,
0.010999,
-0.003985
],
[
-0.003985,
0.003577,
0.010999
],
[
-0.010999,
-0.003577,
0.003985
],
[
-0.003985,
0.003577,
-0.010999
],
[
0.010999,
-0.003577,
0.003985
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001099
| null |
pbe
| true
|
e3097282636e2794b80bcd6fe2cbdf42_230_Li12Nb8Te12O48
|
[
"Li",
"Nb",
"O",
"Ti"
] | 50
|
A30B12C7D
|
Li7NbO30Ti12
|
Li7 Nb1 O30 Ti12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.14075304,
0.00002199,
-0.00011338
],
[
-2.57089548,
1.48509299,
23.56773948
],
[
2.57035608,
-4.45213289,
-0.00025373
]
] |
mp-767146
|
[
[
-0.0003782746774871815,
0.0001940261509902004,
1.8339240362047002
],
[
-0.0005302539273472072,
0.0010407874245055247,
17.378617109192746
],
[
2.5694847197734814,
-1.4829822377940227,
19.45561748511153
],
[
2.5701871230989606,
-1.4834526024177912,
4.076748291303117
],
[
2.5697934890484175,
-1.4834952675943343,
13.646811196346542
],
[
5.1400021883411195,
-2.9670390480630036,
21.724484175631712
],
[
5.140406556397917,
-2.9677188835336548,
15.8047465179707
],
[
0.0005448442522397044,
-0.00033355233076478224,
7.425483250734566
],
[
-0.00017929814219632122,
-0.0002661181468590644,
11.464504308118965
],
[
-0.0004696200103289699,
0.0006339665330566624,
14.418711043688269
],
[
-0.000035593869840488344,
0.0005842477651126868,
4.606162807230068
],
[
-0.0008925599637887695,
0.0008742799524058011,
20.93579067598428
],
[
2.570051064925319,
-1.4826587036699623,
23.256002497825946
],
[
2.5703276900118195,
-1.4834634987971158,
0.3509986205703141
],
[
2.5708100820602593,
-1.484383575051622,
7.01443237640541
],
[
2.5701167803301104,
-1.4835194669487484,
16.472362020314748
],
[
5.140576096427726,
-2.967491135906534,
2.673804523462032
],
[
5.141265661854264,
-2.9684791063285396,
9.27265758044954
],
[
5.140389604880324,
-2.9678794118495153,
12.124158054588781
],
[
5.140480529276055,
-2.9668048562685416,
18.77299341830479
],
[
-1.516401512152072,
-0.14685735581184012,
22.45720504909824
],
[
0.6585641331378408,
-1.4452390931873547,
3.5439245516421027
],
[
0.6287453621061342,
1.3885445390865145,
22.457385714252393
],
[
0.627541010547887,
-1.389692406868841,
12.94605317391245
],
[
0.885902041491874,
-1.2372396491387854,
22.45756479058575
],
[
0.9890849650013387,
-1.669372248218385,
17.674023685445068
],
[
0.8548298731814676,
-1.5180626815291105,
8.224467192945292
],
[
1.44296134474785,
-3.2313293256500755,
10.619875837287736
],
[
1.599374747198653,
-3.1218004063510274,
20.06346569473111
],
[
1.4511466311692223,
-0.35151470373266686,
6.00147864287186
],
[
1.613987684636792,
-0.2060509542364212,
15.350480846545368
],
[
1.634819608716727,
0.1772144004285281,
20.06336487298138
],
[
1.620288306866841,
0.3663071251162645,
10.619475424021077
],
[
1.941525469248933,
-2.9505366118545964,
15.351286143372574
],
[
2.1488326993404474,
-3.020307928952911,
6.001513885385729
],
[
3.197794127514198,
-0.019826058933439313,
17.672929928572888
],
[
3.3994119219946737,
0.019435341517045193,
8.223920564552648
],
[
3.459584003861114,
-3.2127880256055703,
12.945878210475446
],
[
3.4928533371114336,
-3.1581771464891735,
3.544083417889087
],
[
3.4577506501128172,
-2.9535262836346914,
8.223885743516036
],
[
3.52163295782741,
-2.758319048886657,
17.673931419099503
],
[
3.559697854837841,
0.15277772622980143,
3.5435188570190115
],
[
3.622567931055447,
0.1507350134763862,
12.945670669473712
],
[
4.154713179415953,
-1.2942377314335298,
15.351550081323515
],
[
4.111443646551428,
-1.081522297639916,
6.001589635377015
],
[
4.249878011229025,
-1.7366353977086604,
1.1750519647650277
],
[
4.647259785679093,
-1.586125557422266,
10.619262156106554
],
[
4.520012092302887,
-4.354856819168828,
1.175294486476087
],
[
4.473878116788908,
-1.5033553182595591,
20.063444936681183
],
[
6.652413061859183,
-2.811918529823841,
1.174665275936346
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Nb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-16 10:36:45
|
[
0.14,
0.02,
0.6,
0.24
] |
[] | -407.397238
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 1.721153
|
pbe
| true
|
de60008ddbb294f337ca2a4ab864985d_146_Li7Ti12Nb1O30
|
[
"Li",
"Nb",
"O",
"Ti"
] | 73
|
A42B15C11D5
|
Li15Nb5O42Ti11
|
Li15 Nb5 O42 Ti11
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.13792983,
-0.00000137,
0.00000405
],
[
-2.56896709,
4.44957754,
0.00000118
],
[
0.00003516,
0.00001869,
33.16918408
]
] |
mp-767393
|
[
[
-0.00006533072800511882,
2.9664509543117163,
6.6008628132272795
],
[
2.568941458987203,
4.449564182464162,
1.7839756314555735
],
[
0.0000369677094479,
0.000012350582409099999,
8.652206875875196
],
[
5.1379419192693065,
0.0000088369346253,
14.797668655754581
],
[
2.568987004600768,
4.449566981041064,
18.358739973921853
],
[
0.0000211888119497,
0.0000270639812026,
23.866683077672157
],
[
-2.5689363609391287,
4.449587944093354,
25.887043473482347
],
[
2.568978805386842,
4.449577840817652,
31.393226612912294
],
[
0.00012094781995837756,
2.966437667140956,
28.899843545098467
],
[
0.00010070926766586686,
2.966452948965347,
12.35192335503291
],
[
0.00011068755781769974,
2.966434572485102,
23.17084880312403
],
[
2.5688793315261793,
1.4831294823395362,
10.052273931853424
],
[
2.5689047661486772,
1.4831426232553855,
26.58235042767589
],
[
2.568882790889049,
1.4831292942981555,
20.85286279160942
],
[
2.5690456179406094,
1.4831123961158343,
4.209085649824955
],
[
0.000010813912849465649,
2.9663714976458175,
2.675238796823459
],
[
0.000022438050574967016,
2.9663938316173204,
32.835368894535556
],
[
0.00002890123621484825,
2.9663933845305177,
16.24858669333612
],
[
-0.000012232154716061542,
2.966363617084797,
19.249698314426283
],
[
0.0000648432431760761,
2.9663469487436336,
9.4890492838151
],
[
4.2112646348079326e-7,
2.9663374615206815,
25.97597864151555
],
[
2.5689627060150753,
1.4831825588841114,
23.78026054492287
],
[
2.568986774245394,
1.4831713953841603,
16.918932548237798
],
[
2.5689977358537384,
1.4832056059656065,
13.906375568468425
],
[
2.5689525242211553,
1.4831911964843665,
0.3367671657529426
],
[
2.569010554499997,
1.483186393670745,
30.50691734230079
],
[
-2.568908306904483,
4.449538567705672,
4.827643909503633
],
[
0.0000488304206388,
0.000027978071961,
11.74872865997031
],
[
2.5689636729173233,
4.449553809868395,
21.358708916646446
],
[
2.5689819216151264,
4.4495702336883305,
28.39541665234856
],
[
2.569048489848464,
1.483252232347422,
7.185030816034981
],
[
-1.5827885874908791,
2.77994511925485,
8.305447029445045
],
[
-1.629317596492089,
3.146119851442301,
3.5606906694418177
],
[
-1.5845539804066826,
3.178962848901963,
27.19869550021708
],
[
-1.5136047418377352,
2.81519314951502,
17.72683044773604
],
[
4.206127226984276,
1.613059125093525,
24.87651175511458
],
[
-0.9580629117606622,
4.295556743309224,
20.1371290908755
],
[
-0.947452388167905,
4.248600911163126,
10.619932558532742
],
[
-0.8878461366989555,
1.7316799934678306,
1.1439987408576122
],
[
-0.6720627008716892,
1.4721105561068157,
20.137171397621334
],
[
-0.6367170917055935,
1.5047156432517532,
10.619896994500772
],
[
-0.6253719052151839,
4.352624590403042,
1.144022727265447
],
[
0.6259168858410039,
4.3528274688157484,
17.726829593163448
],
[
0.6082410802757803,
1.4878529254963804,
27.198698664138732
],
[
0.6589499573335,
1.4654762862234052,
3.5606478109931547
],
[
0.887789382360837,
1.7311162924712966,
17.726838193631153
],
[
0.9763476719456708,
4.232403580110719,
27.198746041273353
],
[
0.9703093348978057,
4.287480161803915,
3.560632841119467
],
[
0.9529580893861118,
1.6888811448799135,
8.305520551195984
],
[
0.9417492702225491,
1.3043611561467434,
13.01028543061156
],
[
0.9838868837125504,
1.2708302403862417,
22.555069752034058
],
[
1.0554464778314687,
1.6336765696903928,
32.02624201192793
],
[
1.5132071311863486,
2.8148236061205,
1.1440422117786675
],
[
1.5841629107312147,
3.1457875187154762,
10.61997356276367
],
[
1.6301409339286028,
3.1314976245767765,
20.137119346746108
],
[
1.6379727620838105,
2.8360912837754473,
24.87652653290352
],
[
1.6105771828443614,
0.1543330130888613,
29.61750352836043
],
[
1.6431810937198366,
0.1728393241659664,
5.919830086931996
],
[
1.6812975790381335,
2.7176022206626556,
15.437593659735239
],
[
1.8973477378199801,
2.9776816908721835,
29.617547912912627
],
[
1.8629038275070149,
0.0005460459479595,
24.876562480651423
],
[
1.8969859219260454,
2.940130595175386,
5.919872083278103
],
[
1.9438143199141409,
0.09724184668544311,
15.437597617997975
],
[
3.1954418866561793,
0.09720351672342709,
32.026220037034015
],
[
3.1776309108889143,
2.9621486582546193,
22.555153964011478
],
[
0.6299419599887843,
4.430430922134849,
8.305500379636028
],
[
3.227714135044094,
2.9818158692781953,
13.010276831581194
],
[
3.4560926408390023,
2.718727048572642,
32.02621417015581
],
[
3.54542628423717,
0.2166588132163881,
22.555114131807724
],
[
3.5374550216661294,
0.163417542690001,
13.010293620404942
],
[
4.081843327662882,
1.6347721352847768,
15.437610029847512
],
[
4.166658910326477,
1.3367018769674393,
5.919855801136798
],
[
4.199059651158418,
1.3176595080123692,
29.617491812241372
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Nb",
"Nb",
"Nb",
"Nb",
"Nb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-16 11:42:06
|
[
0.2054794520547945,
0.0684931506849315,
0.5753424657534246,
0.1506849315068493
] |
[] | -568.02344
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 1.814019
|
pbe
| true
|
799f229b102f5d5b5859eb9cf678e4fb_143_Li15Ti11Nb5O42
|
[
"La",
"Li",
"Y"
] | 4
|
A2BC
|
LaLiY2
|
Li1 La1 Y2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.20002683,
0,
0
],
[
0,
4.89311214,
0
],
[
0,
0,
4.89311214
]
] |
agm003820182
|
[
[
2.600013415,
2.44655607,
0
],
[
2.600013415,
0,
2.44655607
],
[
0,
0,
0
],
[
0,
2.44655607,
2.44655607
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"La",
"Li",
"Y",
"Y"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.37076673,
0,
0
],
[
0,
0.6089788,
0
],
[
0,
0,
0.6089788
]
] | -19.02817
|
[
0.002,
0,
0.002,
0.002
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.012097
| 6.494124
|
pbe
| true
|
64b24c1b15f9eb7223da77ba512e409d_123_Li1La1Y2
|
[
"K",
"O",
"Pd"
] | 12
|
A3B2C
|
KO3Pd2
|
K2 Pd4 O6
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.17813188,
0,
0
],
[
3.08906594,
5.35041916,
0
],
[
3.08906595,
1.78347306,
6.00906654
]
] |
agm003420753
|
[
[
9.267194736231883,
5.350417380058829,
3.1834966717795843
],
[
3.0890690337681175,
1.783474839941172,
2.825569868220416
],
[
0,
0,
0
],
[
1.54453297,
2.67520958,
0
],
[
4.63359891,
2.67520958,
0
],
[
3.08906594,
0,
0
],
[
4.6370123913629016,
4.456711861085195,
1.0322874456748128
],
[
6.178131881717882,
1.7874146012653778,
1.0322874456748128
],
[
7.719251372072864,
4.456711861085195,
1.0322874456748128
],
[
6.178131888282117,
5.346477618734623,
4.976779094325187
],
[
7.7192513786370975,
2.6771803589148058,
4.976779094325187
],
[
4.637012397927136,
2.6771803589148058,
4.976779094325187
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
|
[
"K",
"K",
"Pd",
"Pd",
"Pd",
"Pd",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.5,
0.3333333333333333
] |
[
[
0.36454478,
0,
0
],
[
0,
0.36454478,
0
],
[
0,
0,
0.40199086
]
] | -61.601479
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
-0.00446783
],
[
0,
0,
0.00446783
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00043514,
-0.00025123,
-0.00082221
],
[
0,
0.00050246,
-0.00082221
],
[
-0.00043514,
-0.00025123,
-0.00082221
],
[
0,
-0.00050246,
0.00082221
],
[
-0.00043514,
0.00025123,
0.00082221
],
[
0.00043514,
0.00025123,
0.00082221
]
] | 0
| -0.259192
|
pbe
| true
|
b4bf60dd08b59ddc5a9b24ab7f088021_166_K2Pd4O6
|
[
"La",
"Os",
"Te"
] | 3
|
ABC
|
LaOsTe
|
La1 Te1 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.83334039,
0,
0
],
[
2.4166702,
4.18579557,
0
],
[
2.4166702,
1.39526519,
3.94640591
]
] |
agm003983510
|
[
[
0,
0,
0
],
[
4.8333403950000005,
2.79053038,
1.973202955
],
[
7.2500105925,
4.18579557,
2.9598044325000004
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"La",
"Os",
"Te"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.6733408,
0,
0
],
[
0,
3.6733408,
0
],
[
0,
0,
3.6733408
]
] | -18.10901
|
[
-0.005,
0.364,
0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.413524
| 5.115414
|
pbe
| true
|
af3cfe993e7833917685db625db274eb_216_La1Te1Os1
|
[
"Mg",
"Os",
"Tl"
] | 4
|
A2BC
|
Mg2OsTl
|
Mg2 Os1 Tl1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.311482,
3.311482
],
[
3.311482,
0,
3.311482
],
[
3.311482,
3.311482,
0
]
] |
oqmd-3330258
|
[
[
0,
0,
0
],
[
4.967220000000004,
4.967220000000004,
4.967220000000004
],
[
1.655740000000003,
1.655740000000003,
1.655740000000003
],
[
3.3114899999999983,
3.3114899999999983,
3.3114899999999983
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}]
|
[
"Mg",
"Mg",
"Os",
"Tl"
] |
2024-11-01 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
15.28448,
0,
0
],
[
0,
15.28448,
0
],
[
0,
0,
15.28448
]
] | -15.1933
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.004535
| null |
pbe
| true
|
bd296c8c8ad37a539da1231ac7a9465d_216_Mg2Tl1Os1
|
[
"Li",
"Nd",
"Ni",
"Sn"
] | 5
|
A2BCD
|
LiNdNiSn2
|
Li1 Nd1 Ni1 Sn2
| 4
|
[
1,
1,
1
] | 3
|
[
[
4.39388389,
0,
0
],
[
0,
4.39388389,
0
],
[
-2.19694194,
-2.19694194,
5.54141691
]
] |
agm005020794
|
[
[
2.1969419475,
2.4999999848063226e-9,
2.770708455
],
[
0,
0,
0
],
[
2.4999999848063226e-9,
2.1969419475,
2.770708455
],
[
2.196941968257201,
2.196941968257201,
1.427226891511202
],
[
-1.8257200885235745e-8,
-1.8257200885235745e-8,
4.114190018488798
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Li",
"Nd",
"Ni",
"Sn",
"Sn"
] |
2023-11-16 06:57:59
|
[
0.2,
0.2,
0.2,
0.4
] |
[
[
-1.7364154,
0,
0
],
[
0,
-1.7364154,
0
],
[
0,
0,
-1.9576377
]
] | -22.97845
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00133444
],
[
0,
0,
-0.00133444
]
] | 0
| 3.152379
|
pbe
| true
|
b031dc6ee3df4149966bfae712ea6c23_119_Li1Nd1Ni1Sn2
|
[
"Li",
"Nd",
"O",
"Se"
] | 80
|
A12B3C3D2
|
Li3Nd3O12Se2
|
Li3 Nd3 O12 Se2
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.154992,
6.154992,
6.154992
],
[
-6.154992,
6.154992,
-6.154992
],
[
-6.154992,
-6.154992,
6.154992
]
] |
oqmd-1923643
|
[
[
1.5387499999999985,
6.154990000000002,
3.077489999999993
],
[
2.513704769574998e-16,
9.23249,
1.5387499999999985
],
[
-3.0774900000000054,
1.5387499999999985,
-1.9388003223470102e-16
],
[
-3.0774900000000054,
7.69374,
-1.9388003223470102e-16
],
[
-1.5387499999999985,
-2.806963489899684e-16,
3.077490000000005
],
[
-3.6471537810429214e-16,
3.0774900000000045,
4.616249999999995
],
[
-6.154989999999995,
3.077489999999999,
1.5387500000000047
],
[
-4.616250000000001,
6.154989999999995,
3.0774899999999996
],
[
-3.0774899999999925,
-1.5387499999999985,
6.154990000000002
],
[
-3.0774899999999987,
4.616250000000001,
6.154989999999996
],
[
-7.69374,
-4.210445234849526e-16,
3.077490000000005
],
[
-6.154989999999995,
-3.0774899999999987,
4.616250000000002
],
[
3.623927794200155e-16,
3.0774900000000054,
1.5387499999999985
],
[
-4.616250000000002,
6.154989999999994,
-3.0774899999999987
],
[
-3.077490000000005,
4.6162499999999955,
2.5020917761536157e-16
],
[
3.0774899999999987,
4.616250000000002,
6.154989999999995
],
[
-1.538750000000004,
6.154989999999995,
3.0774899999999996
],
[
-6.154990000000002,
3.0774899999999925,
-1.5387499999999987
],
[
-4.440892098500626e-16,
3.0774900000000045,
7.69374
],
[
-4.6162499999999955,
0,
3.077490000000005
],
[
-3.077489999999999,
1.538750000000004,
6.154989999999995
],
[
-9.23249,
1.5387499999999987,
-1.403481744949842e-16
],
[
-1.5387499999999985,
2.806963489899684e-16,
9.23249
],
[
-6.154989999999995,
3.0774899999999987,
4.616250000000001
],
[
-0.5713299999999979,
4.45132,
-0.34856999999999844
],
[
-2.7289299999999983,
4.781169999999999,
-2.506169999999999
],
[
2.7289299999999996,
4.78117,
3.6488199999999993
],
[
-0.5713299999999998,
10.606320000000004,
0.34857000000000055
],
[
4.451320000000002,
6.503560000000003,
5.583660000000003
],
[
-2.5061700000000013,
8.883930000000001,
-1.3738200000000016
],
[
0.3485699999999987,
5.5836600000000045,
1.7036700000000011
],
[
-4.781169999999998,
3.6488200000000024,
-3.426060000000003
],
[
-0.3485700000000011,
0.5713299999999992,
1.7036699999999998
],
[
1.3738200000000014,
2.506170000000001,
3.4260600000000023
],
[
-3.648820000000003,
2.7289299999999974,
-1.3738200000000036
],
[
-1.7036700000000016,
6.503560000000001,
0.5713299999999976
],
[
-2.506169999999999,
2.728929999999998,
1.3738200000000034
],
[
-4.45132,
6.50356,
-0.5713299999999978
],
[
0.3485699999999984,
6.726319999999999,
4.451319999999999
],
[
-1.3738200000000034,
8.661160000000002,
2.7289299999999974
],
[
-1.3738199999999976,
3.6488200000000086,
3.4260599999999974
],
[
-6.503560000000001,
5.583660000000004,
-1.7036700000000018
],
[
2.5061699999999982,
2.7289299999999974,
7.528810000000004
],
[
-4.451319999999998,
0.34857000000000105,
0.5713299999999996
],
[
0.5713299999999977,
4.45132,
5.806429999999994
],
[
-2.7289299999999956,
-1.3738200000000016,
2.5061700000000013
],
[
-3.4260600000000037,
4.781169999999999,
2.5061699999999996
],
[
-5.5836600000000045,
4.451320000000001,
0.34856999999999866
],
[
-2.7289299999999974,
1.3738200000000031,
3.648820000000003
],
[
-0.5713300000000032,
1.7036699999999962,
5.806430000000001
],
[
-3.4260600000000037,
7.528809999999994,
3.6488200000000024
],
[
-6.726319999999999,
1.7036700000000011,
0.34856999999999927
],
[
-1.7036700000000011,
5.806429999999994,
5.583660000000004
],
[
-8.66116,
3.4260600000000037,
-1.3738200000000034
],
[
0.34856999999999844,
0.5713299999999977,
7.858660000000002
],
[
-4.781169999999999,
2.5061699999999996,
2.7289299999999983
],
[
-6.503560000000002,
-0.5713299999999993,
1.7036699999999998
],
[
-4.78117,
-2.5061700000000013,
3.4260600000000014
],
[
-1.703670000000001,
-0.34856999999999894,
6.726319999999999
],
[
-3.648820000000002,
3.4260600000000037,
4.781169999999999
],
[
-4.451320000000001,
-0.34856999999999977,
5.5836600000000045
],
[
-2.506170000000006,
3.426059999999998,
7.528809999999999
],
[
-7.528809999999998,
3.648819999999997,
2.7289300000000036
],
[
-5.806429999999994,
5.583660000000004,
4.451320000000001
],
[
-1.373819999999997,
2.506170000000006,
9.58105
],
[
-6.503560000000001,
0.5713299999999977,
4.45132
],
[
-3.64882,
-2.7289300000000005,
7.528809999999995
],
[
-10.60632,
-0.34857000000000493,
0.5713300000000041
],
[
-5.583660000000002,
-4.451320000000002,
5.806429999999996
],
[
-8.883929999999998,
1.3738199999999972,
2.5061700000000053
],
[
-5.583660000000004,
1.703670000000002,
6.503560000000001
],
[
-3.4260599999999974,
1.3738199999999972,
8.661160000000008
],
[
0,
0,
0
],
[
3.0774899999999987,
3.0774899999999987,
3.0774899999999987
],
[
-3.0774899999999987,
3.0774899999999987,
-3.0774899999999987
],
[
-1.403481744949842e-16,
6.1549900000000015,
-1.403481744949842e-16
],
[
-3.0774899999999987,
-3.0774899999999987,
3.0774899999999987
],
[
-3.077489999999999,
3.0774899999999987,
3.0774899999999987
],
[
-1.403481744949842e-16,
-1.403481744949842e-16,
6.1549900000000015
],
[
-6.1549900000000015,
-1.403481744949842e-16,
1.403481744949842e-16
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] |
2024-11-01 00:00:00
|
[
0.15,
0.15,
0.6,
0.1
] |
[
[
25.13017,
0,
0
],
[
0,
25.13017,
0
],
[
0,
0,
25.13017
]
] | -511.003
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.014783,
0.003885,
-0.008438
],
[
0.008438,
-0.003885,
0.014783
],
[
-0.008438,
-0.003885,
0.014783
],
[
-0.014783,
0.003885,
0.008438
],
[
0.003885,
0.008438,
-0.014783
],
[
0.014783,
-0.008438,
-0.003885
],
[
0.008438,
-0.014783,
-0.003885
],
[
0.003885,
0.014783,
-0.008438
],
[
-0.008438,
0.014783,
-0.003885
],
[
0.003885,
-0.014783,
0.008438
],
[
-0.014783,
-0.008438,
-0.003885
],
[
0.003885,
0.008438,
0.014783
],
[
0.014783,
-0.008438,
0.003885
],
[
-0.003885,
0.008438,
-0.014783
],
[
0.008438,
0.014783,
0.003885
],
[
-0.003885,
-0.014783,
-0.008438
],
[
-0.003885,
0.014783,
0.008438
],
[
-0.008438,
-0.014783,
0.003885
],
[
-0.014783,
-0.008438,
0.003885
],
[
-0.003885,
0.008438,
0.014783
],
[
0.014783,
0.003885,
-0.008438
],
[
0.008438,
-0.003885,
-0.014783
],
[
-0.008438,
-0.003885,
-0.014783
],
[
0.014783,
0.003885,
0.008438
],
[
0.008438,
0.003885,
0.014783
],
[
-0.014783,
-0.003885,
-0.008438
],
[
-0.008438,
0.003885,
0.014783
],
[
-0.014783,
-0.003885,
0.008438
],
[
0.003885,
-0.008438,
-0.014783
],
[
0.014783,
0.008438,
-0.003885
],
[
0.008438,
0.014783,
-0.003885
],
[
0.003885,
-0.014783,
-0.008438
],
[
-0.008438,
-0.014783,
-0.003885
],
[
0.003885,
0.014783,
0.008438
],
[
0.003885,
-0.008438,
0.014783
],
[
-0.014783,
0.008438,
-0.003885
],
[
-0.003885,
-0.008438,
-0.014783
],
[
0.014783,
0.008438,
0.003885
],
[
-0.003885,
0.014783,
-0.008438
],
[
0.008438,
-0.014783,
0.003885
],
[
-0.003885,
-0.014783,
0.008438
],
[
-0.008438,
0.014783,
0.003885
],
[
-0.014783,
0.008438,
0.003885
],
[
-0.003885,
-0.008438,
0.014783
],
[
0.014783,
-0.003885,
-0.008438
],
[
0.008438,
0.003885,
-0.014783
],
[
0.014783,
-0.003885,
0.008438
],
[
-0.008438,
0.003885,
-0.014783
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000295
| null |
pbe
| true
|
ad08892f7d76ef7270b938cb3beeb294_230_Li12Nd12Se8O48
|
[
"Li",
"Nd",
"O",
"Te"
] | 80
|
A12B3C3D2
|
Li3Nd3O12Te2
|
Li12 Nd12 O48 Te8
| 4
|
[
1,
1,
1
] | 3
|
[
[
10.37579467,
0,
-3.66839704
],
[
-5.18789734,
8.98570123,
-3.66839704
],
[
0,
1e-8,
11.00519215
]
] |
mp-677627
|
[
[
-2.59394867125,
6.73927593125,
6.419695721249999
],
[
-3.24243583875,
7.86248857875,
-0.9170990025000001
],
[
-0.6484871700000002,
5.616063272500001,
0.9170996462499996
],
[
1.9454615,
1.1232126625,
8.253894241249998
],
[
0.6484871637499999,
5.61606327625,
4.585497072499999
],
[
2.59394866625,
2.24642531375,
4.58549694375
],
[
2.593948663749999,
6.73927592625,
-0.9170988737500005
],
[
4.53941016625,
3.3696379637500002,
-0.9170990025000001
],
[
3.24243583,
7.8624885775,
-4.58549617125
],
[
5.8363845,
3.3696379675,
2.7512984237499998
],
[
8.430333168749998,
1.12321266125,
4.585497072499999
],
[
7.781846001249999,
2.24642530875,
-2.75129765125
],
[
7.133358835,
1.1232126575,
0.9170996462500001
],
[
1.9454614962499992,
7.862488583749999,
2.7512985524999998
],
[
5.836384498749998,
5.616063271250001,
-2.7512975225
],
[
-1.2500001034254637e-9,
2.24642531125,
2.75129816625
],
[
4.539410165,
5.6160632775,
4.58549720125
],
[
5.18789733375,
2.24642531625,
6.419695721249999
],
[
-3.750000088231786e-9,
6.73927592375,
-2.75129765125
],
[
0.6484871649999998,
3.3696379625,
-0.9170991312500001
],
[
5.1878973312499985,
6.73927592875,
0.9170999037499996
],
[
-0.6484871687500001,
3.36963796875,
6.419695592499999
],
[
3.24243583375,
1.12321265625,
0.9170995174999999
],
[
-1.9454615050000004,
7.862488582499999,
2.7512984237499998
],
[
-2.59394867,
4.4928506200000005,
3.6683975549999994
],
[
-2.59394867,
4.492850615,
-1.83419852
],
[
0,
5e-9,
5.502596075
],
[
0,
0,
0
],
[
2.5939486649999997,
4.4928506200000005,
1.8341990349999997
],
[
5.187897335,
5e-9,
3.6683975549999994
],
[
2.5939486649999997,
4.492850615,
-3.66839704
],
[
5.187897335,
0,
-1.83419852
],
[
3.8181004859771295,
0.6855651624575203,
7.948436585959175
],
[
3.9092820356276903,
0.8434962271887334,
4.890954599040825
],
[
0.09118159746824325,
7.456639773564306,
4.280039504059171
],
[
7.414573166587175,
3.4419933493132557,
1.6130095190280744
],
[
-0.09118150200863642,
7.456639770727502,
1.2225573889858055
],
[
6.466512737191547,
0.8434962307884886,
7.9484367560141935
],
[
8.977459405049922,
1.050857277388405,
2.7181368894928166
],
[
7.992747516167033,
2.756428193221646,
-0.883937528128712
],
[
6.557694287017865,
0.685565160559426,
4.890954640940828
],
[
2.2266757266597508,
5.543707893382123,
3.447208196168196
],
[
3.7161925923764096,
6.021912080266217,
-4.161882754046318
],
[
4.203185444947632,
3.807285462311712,
-2.7844591855071825
],
[
3.320381292096115,
3.649354402279083,
5.723785935916907
],
[
9.28208915738132,
0.2073609638717664,
0.22118986091690593
],
[
-0.7086205541803613,
4.285489660365282,
4.161883334265448
],
[
3.7895620662194016,
7.934843968319537,
4.552335914088586
],
[
2.8048501792346054,
6.229273045307461,
0.9502611909114124
],
[
0.7630841865108011,
1.7364224308396445,
5.009110360953682
],
[
-0.7630841884432298,
1.7364224262461705,
0.4934859130864436
],
[
-0.9847118908153182,
5.178415770328659,
-0.9502604768712882
],
[
-1.867515940084647,
5.336346845256305,
7.557984625971924
],
[
-1.4717047409219304,
2.9637891595580244,
8.677507850734552
],
[
4.094191713854138,
8.778340277494145,
2.0553889088318025
],
[
4.479276780588871,
4.700211581742904,
2.3276849480864428
],
[
0.7086205494111287,
4.285489658257095,
1.3407131219135564
],
[
1.0937056161458605,
0.2073609625058555,
1.6130091611681963
],
[
6.65960207092193,
6.021912080441975,
-5.009109780734551
],
[
7.055413270084647,
3.649354394743695,
-3.889586555971926
],
[
6.172609220815318,
3.8072854696713416,
4.618658546871289
],
[
5.950981518443229,
7.24927881375383,
3.174912156913556
],
[
4.424813143489199,
7.249278809160356,
-1.3407122909536815
],
[
2.3830471507653934,
2.7564281946925386,
2.7181368790885863
],
[
1.3983352637805981,
1.0508572716804634,
-0.8839378440885868
],
[
5.896517884180361,
4.7002115796347175,
-0.4934852642654493
],
[
-4.0941918273813185,
8.778340276128235,
3.4472082090830924
],
[
1.8675160379038844,
5.336346837720917,
-2.0553878659169063
],
[
0.9847118850523665,
5.178415777688288,
6.452857255507182
],
[
1.4717047376235906,
2.963789159733783,
7.8302808240463175
],
[
2.9612216033402485,
3.4419933466178763,
0.22118987383180286
],
[
-1.3697969570178663,
8.300136079440573,
-1.2225565709408288
],
[
-2.8048501861670356,
6.229273046778354,
4.552335598128711
],
[
-3.789562075049925,
7.934843962611596,
0.9502611805071827
],
[
-1.278615407191548,
8.142205009211512,
-4.280038686014194
],
[
5.2790788320086355,
1.5290614692724984,
2.4458406810141935
],
[
-2.226675836587175,
5.543707890686744,
2.0553885509719256
],
[
5.096715732531757,
1.5290614664356945,
-0.6116414340591717
],
[
1.2786152943723097,
8.142205012811267,
-1.2225565290408256
],
[
1.3697968440228703,
8.30013607754248,
-4.280038515959174
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2013-11-18 07:28:46
|
[
0.15,
0.15,
0.6,
0.1
] |
[] | -527.605456
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 3.465895
|
pbe
| true
|
0072e7005a20ff530cbafeb9058e814d_230_Li12Nd12Te8O48
|
[
"Li",
"Nd",
"O",
"Te"
] | 80
|
A12B3C3D2
|
Li3Nd3O12Te2
|
Li3 Nd3 O12 Te2
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.288561,
6.288561,
6.288561
],
[
-6.288561,
6.288561,
-6.288561
],
[
-6.288561,
-6.288561,
6.288561
]
] |
oqmd-1923658
|
[
[
1.5721399999999928,
6.288559999999997,
3.1442799999999984
],
[
-5.5532181557833236e-18,
9.432839999999995,
1.5721400000000056
],
[
-3.1442799999999984,
1.572140000000006,
-7.677343775339143e-18
],
[
-3.144279999999999,
7.860700000000003,
-4.517665536254019e-16
],
[
-1.5721400000000056,
-1.9616949201745732e-16,
3.1442799999999984
],
[
-1.9616949201745732e-16,
3.144279999999998,
4.716420000000004
],
[
-6.288559999999998,
3.144279999999999,
1.5721400000000052
],
[
-4.716420000000005,
6.288559999999998,
3.144279999999998
],
[
-3.144279999999999,
-1.5721399999999932,
6.288559999999997
],
[
-3.1442799999999984,
4.716420000000005,
6.288559999999998
],
[
-6.288559999999997,
-3.144279999999999,
4.716420000000005
],
[
-7.860700000000003,
-8.581085531470635e-17,
3.144279999999999
],
[
-4.716420000000005,
6.288559999999997,
-3.144279999999999
],
[
-1.1657552061829898e-16,
3.1442799999999984,
1.5721400000000056
],
[
3.1442799999999984,
4.716420000000005,
6.288559999999997
],
[
-3.1442799999999984,
4.716420000000004,
-2.2972194870037045e-16
],
[
-1.572140000000006,
6.288559999999996,
3.1442799999999984
],
[
-6.288559999999997,
3.144279999999999,
-1.5721399999999928
],
[
2.5559706160794444e-16,
3.144279999999999,
7.860700000000003
],
[
-4.716420000000004,
-1.8849214824211815e-16,
3.1442799999999984
],
[
-3.144279999999999,
1.5721400000000052,
6.288559999999997
],
[
-9.432839999999995,
1.572140000000006,
3.260532293719725e-16
],
[
-1.572140000000006,
-8.581085531470635e-17,
9.432839999999995
],
[
-6.288559999999998,
3.1442799999999975,
4.716420000000004
],
[
-0.6364300000000046,
4.478570000000001,
-0.35014000000000467
],
[
-2.79414,
4.9542699999999975,
-2.50785
],
[
2.794139999999996,
4.9542699999999975,
3.780699999999996
],
[
-0.6364299999999985,
10.767130000000003,
0.35014000000000217
],
[
4.478569999999999,
6.6386899999999995,
5.652129999999999
],
[
-2.5078500000000004,
9.082709999999995,
-1.3342899999999998
],
[
0.35014000000000023,
5.6521300000000005,
1.8099900000000009
],
[
-4.9542699999999975,
3.7806999999999977,
-3.494409999999997
],
[
1.33429,
2.5078500000000004,
3.494410000000001
],
[
-0.350140000000002,
0.6364299999999987,
1.809989999999999
],
[
-3.780699999999995,
2.7941399999999983,
-1.334289999999998
],
[
-1.8099899999999949,
6.638690000000003,
0.6364300000000028
],
[
-2.507850000000002,
2.7941399999999983,
1.3342899999999975
],
[
-4.478570000000002,
6.638690000000005,
-0.6364300000000029
],
[
0.3501400000000064,
6.924980000000001,
4.478570000000002
],
[
-1.3342899999999982,
8.79641,
2.794139999999998
],
[
-1.3342900000000038,
3.7807000000000017,
3.494409999999993
],
[
-6.638689999999998,
5.6521300000000005,
-1.809990000000001
],
[
2.5078500000000004,
2.7941399999999996,
7.622850000000006
],
[
-4.47857,
0.3501399999999957,
0.6364300000000049
],
[
-2.79414,
-1.3342899999999995,
2.5078500000000004
],
[
0.6364300000000026,
4.478570000000002,
5.938430000000003
],
[
-3.494409999999999,
4.954269999999999,
2.507850000000002
],
[
-5.6521300000000005,
4.478569999999996,
0.35014000000000006
],
[
-2.794139999999992,
1.3342900000000042,
3.7807000000000017
],
[
-0.6364300000000026,
1.809989999999995,
5.938430000000003
],
[
-3.494409999999993,
7.6228500000000015,
3.7807000000000017
],
[
-6.9249799999999935,
1.8099900000000009,
0.3501400000000005
],
[
-8.79641,
3.494409999999999,
-1.334289999999998
],
[
-1.8099900000000004,
5.938429999999998,
5.6521300000000005
],
[
0.35013999999999923,
0.6364299999999985,
8.098549999999996
],
[
-4.954269999999999,
2.5078500000000026,
2.7941399999999983
],
[
-4.954269999999998,
-2.507850000000001,
3.49441
],
[
-6.63869,
-0.6364299999999988,
1.8099899999999984
],
[
-1.8099900000000004,
-0.35014000000000006,
6.9249799999999935
],
[
-3.780699999999995,
3.494409999999999,
4.954269999999998
],
[
-4.478569999999996,
-0.3501400000000004,
5.6521300000000005
],
[
-2.507850000000002,
3.4944099999999985,
7.622849999999995
],
[
-7.622850000000007,
3.780699999999996,
2.7941399999999983
],
[
-5.938430000000003,
5.652129999999994,
4.478570000000003
],
[
-1.334289999999997,
2.5078500000000012,
9.782969999999995
],
[
-6.638690000000004,
0.6364300000000026,
4.478570000000003
],
[
-3.7807000000000026,
-2.794140000000003,
7.62285
],
[
-10.767130000000003,
-0.3501399999999991,
0.6364299999999984
],
[
-5.652129999999999,
-4.4785699999999995,
5.938429999999999
],
[
-9.082710000000002,
1.334290000000004,
2.507849999999996
],
[
-3.494409999999999,
1.334289999999997,
8.79641
],
[
-5.652130000000001,
1.80999,
6.638689999999998
],
[
0,
0,
0
],
[
3.1442799999999984,
3.1442799999999984,
3.1442799999999984
],
[
-3.1442799999999984,
3.1442799999999984,
-3.1442799999999984
],
[
1.5354687550678285e-17,
6.288559999999997,
1.5354687550678285e-17
],
[
-3.1442799999999984,
-3.1442799999999984,
3.1442799999999984
],
[
1.5354687550678285e-17,
1.5354687550678285e-17,
6.288559999999997
],
[
-6.288559999999997,
1.5354687550678285e-17,
-1.5354687550678285e-17
],
[
-3.1442799999999984,
3.1442799999999984,
3.1442799999999984
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Li",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"Nd",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2024-11-01 00:00:00
|
[
0.15,
0.15,
0.6,
0.1
] |
[
[
24.85074,
0,
0
],
[
0,
24.85074,
0
],
[
0,
0,
24.85074
]
] | -527.139
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.028939,
-0.006348,
0.013892
],
[
-0.013892,
0.006348,
0.028939
],
[
0.013892,
0.006348,
0.028939
],
[
-0.028939,
-0.006348,
-0.013892
],
[
-0.006348,
-0.013892,
-0.028939
],
[
0.028939,
0.013892,
0.006348
],
[
-0.013892,
-0.028939,
0.006348
],
[
-0.006348,
0.028939,
0.013892
],
[
-0.006348,
-0.028939,
-0.013892
],
[
0.013892,
0.028939,
0.006348
],
[
-0.028939,
0.013892,
0.006348
],
[
-0.006348,
-0.013892,
0.028939
],
[
0.028939,
0.013892,
-0.006348
],
[
0.006348,
-0.013892,
-0.028939
],
[
-0.013892,
0.028939,
-0.006348
],
[
0.006348,
-0.028939,
0.013892
],
[
0.006348,
0.028939,
-0.013892
],
[
0.013892,
-0.028939,
-0.006348
],
[
-0.028939,
0.013892,
-0.006348
],
[
0.006348,
-0.013892,
0.028939
],
[
-0.013892,
0.006348,
-0.028939
],
[
0.028939,
-0.006348,
0.013892
],
[
0.013892,
0.006348,
-0.028939
],
[
0.028939,
-0.006348,
-0.013892
],
[
-0.013892,
-0.006348,
0.028939
],
[
-0.028939,
0.006348,
0.013892
],
[
0.013892,
-0.006348,
0.028939
],
[
-0.028939,
0.006348,
-0.013892
],
[
0.028939,
-0.013892,
0.006348
],
[
-0.006348,
0.013892,
-0.028939
],
[
-0.013892,
0.028939,
0.006348
],
[
-0.006348,
-0.028939,
0.013892
],
[
-0.006348,
0.028939,
-0.013892
],
[
0.013892,
-0.028939,
0.006348
],
[
-0.006348,
0.013892,
0.028939
],
[
-0.028939,
-0.013892,
0.006348
],
[
0.006348,
0.013892,
-0.028939
],
[
0.028939,
-0.013892,
-0.006348
],
[
0.006348,
0.028939,
0.013892
],
[
-0.013892,
-0.028939,
-0.006348
],
[
0.006348,
-0.028939,
-0.013892
],
[
0.013892,
0.028939,
-0.006348
],
[
-0.028939,
-0.013892,
-0.006348
],
[
0.006348,
0.013892,
0.028939
],
[
0.028939,
0.006348,
0.013892
],
[
-0.013892,
-0.006348,
-0.028939
],
[
0.013892,
-0.006348,
-0.028939
],
[
0.028939,
0.006348,
-0.013892
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000383
| null |
pbe
| true
|
3adfa762c7401ee48f574abc847bad05_230_Li12Nd12Te8O48
|
[
"La",
"Pd",
"Te"
] | 3
|
ABC
|
LaPdTe
|
La1 Te1 Pd1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.18100253,
0,
0
],
[
0,
4.18100253,
0
],
[
-2.09050127,
-2.09050127,
4.60469289
]
] |
agm001848108
|
[
[
2.0905012603460147,
2.0905012603460147,
4.286034143745614
],
[
1.821084517030421e-8,
1.821084517030421e-8,
2.4811629244846016
],
[
2.090501284753175,
2.090501284753175,
1.0607716353840038
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
|
[
"Te",
"Pd",
"La"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.9064063,
0,
0
],
[
0,
1.9064063,
0
],
[
0,
0,
1.921462
]
] | -15.969011
|
[
0,
0,
0
] |
[
[
0,
0,
0.00530436
],
[
0,
0,
-0.00313273
],
[
0,
0,
-0.00217163
]
] | -0.000001
| 1.661364
|
pbe
| true
|
68924357cecc2de178eec930ca8f563d_107_La1Te1Pd1
|
[
"Mg",
"Os",
"Zn"
] | 4
|
A2BC
|
MgOs2Zn
|
Mg1 Zn1 Os2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.26530107,
0,
0
],
[
0,
4.26530107,
0
],
[
0,
0,
3.17498466
]
] |
agm004115126
|
[
[
0,
2.132650535,
1.58749233
],
[
0,
0,
0
],
[
2.132650535,
2.132650535,
0
],
[
2.132650535,
0,
1.58749233
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Mg",
"Os",
"Os",
"Zn"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
5.7901845,
0,
0
],
[
0,
5.7901845,
0
],
[
0,
0,
5.677633
]
] | -23.278639
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001
| 5.516121
|
pbe
| true
|
3c300b0ccad2b994ef8566154d2bd706_123_Mg1Zn1Os2
|
[
"La",
"Pm",
"Pr"
] | 12
|
A3B2C
|
La3PmPr2
|
La6 Pm2 Pr4
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.49485925,
0,
0
],
[
0,
7.00371622,
0
],
[
0,
0,
17.87539873
]
] |
agm003408729
|
[
[
0,
0,
0
],
[
1.747429625,
3.50185811,
8.937699365
],
[
1.747429625,
5.210114642666135,
14.832285308831196
],
[
1.747429625,
1.7936015773338647,
3.0431134211688065
],
[
0,
1.7082565326661354,
11.980812786168805
],
[
0,
5.295459687333865,
5.894585943831194
],
[
0,
0,
8.937699365
],
[
1.747429625,
3.50185811,
0
],
[
1.747429625,
5.3548959546261115,
2.8814143517970994
],
[
0,
1.8530378446261107,
6.056285013202901
],
[
0,
5.150678375373889,
11.8191137167971
],
[
1.747429625,
1.6488202653738895,
14.993984378202901
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}]
|
[
"La",
"La",
"La",
"La",
"La",
"La",
"Pm",
"Pm",
"Pr",
"Pr",
"Pr",
"Pr"
] |
2023-11-16 06:57:59
|
[
0.5,
0.16666666666666666,
0.3333333333333333
] |
[
[
1.5102541,
0,
0
],
[
0,
1.424761,
0
],
[
0,
0,
1.4290346
]
] | -55.596112
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00229688,
-0.00368597
],
[
0,
-0.00229688,
0.00368597
],
[
0,
0.00229688,
0.00368597
],
[
0,
-0.00229688,
-0.00368597
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00330043,
-0.00397128
],
[
0,
-0.00330043,
0.00397128
],
[
0,
0.00330043,
-0.00397128
],
[
0,
0.00330043,
0.00397128
]
] | 0.000163
| 22.454124
|
pbe
| true
|
fc4f40b8192ef5d2586c9dd1b99ce753_58_La6Pm2Pr4
|
[
"Mg",
"Pb",
"Sr"
] | 12
|
ABC
|
MgPbSr
|
Mg4 Pb4 Sr4
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
-5.02490909,
0
],
[
-8.31701647,
0,
0
],
[
0,
0,
-9.06608304
]
] |
mp-1103314
|
[
[
-8.224460302703111,
-3.7686818175,
-1.7093977179798963
],
[
-4.065952067703111,
-3.7686818175,
-2.8236438020201042
],
[
-0.0925561672968891,
-1.2562272725,
-7.3566853220201045
],
[
-4.2510644022968895,
-1.2562272725,
-6.242439237979896
],
[
-7.111153460406698,
-3.7686818175,
-5.135248379761417
],
[
-2.9526452254066986,
-3.7686818175,
-8.463876180238584
],
[
-1.2058630095933014,
-1.2562272725,
-3.930834660238584
],
[
-5.364371244593302,
-1.2562272725,
-0.6022068597614161
],
[
-1.849636596073605,
-3.7686818175,
-5.521661067214858
],
[
-6.008144831073605,
-3.7686818175,
-8.077463492785142
],
[
-6.4673798739263955,
-1.2562272725,
-3.5444219727851425
],
[
-2.3088716389263952,
-1.2562272725,
-0.9886195472148576
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Sr",
"Sr",
"Sr",
"Sr",
"Mg",
"Mg",
"Mg",
"Mg",
"Pb",
"Pb",
"Pb",
"Pb"
] |
2018-07-18 18:04:47
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.73343056,
0,
0
],
[
0,
-0.6339759,
0
],
[
0,
0,
-2.37127834
]
] | -33.400765
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00379509,
0,
-0.02520217
],
[
0.00379509,
0,
0.02520217
],
[
-0.00379509,
0,
0.02520217
],
[
-0.00379509,
0,
-0.02520217
],
[
0.02719195,
0,
-0.01242733
],
[
0.02719195,
0,
0.01242733
],
[
-0.02719195,
0,
0.01242733
],
[
-0.02719195,
0,
-0.01242733
],
[
0.01397001,
0,
0.01043867
],
[
0.01397001,
0,
-0.01043867
],
[
-0.01397001,
0,
-0.01043867
],
[
-0.01397001,
0,
0.01043867
]
] | 0
| 4.294365
|
pbe
| true
|
3de582c6a0152fc70a802f5b0871a40c_62_Sr4Mg4Pb4
|
[
"K",
"Os",
"P"
] | 4
|
A2BC
|
KOsP2
|
K1 P2 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.14798074,
0,
0
],
[
0,
3.14798074,
0
],
[
0,
0,
7.56437365
]
] |
agm004196683
|
[
[
0,
0,
3.6699396895575425
],
[
1.57399037,
1.57399037,
6.490073512922141
],
[
0,
0,
7.447160503256317
],
[
1.57399037,
1.57399037,
1.303760343620264
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"K",
"Os",
"P",
"P"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
3.2253292,
0,
0
],
[
0,
3.2253292,
0
],
[
0,
0,
3.0539439
]
] | -21.85032
|
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00455438
],
[
0,
0,
0.0008365
],
[
0,
0,
0.0042487
],
[
0,
0,
-0.00053081
]
] | -0
| 2.680592
|
pbe
| true
|
c325ebf43390c8f227000d53968bc581_99_K1P2Os1
|
[
"La",
"Pu",
"Tm"
] | 3
|
ABC
|
LaPuTm
|
La1 Tm1 Pu1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.55745005,
0,
0
],
[
0,
3.55745005,
0
],
[
-1.77872503,
-1.77872503,
7.4227093
]
] |
agm001844569
|
[
[
-2.8881083822039343e-9,
-2.8881083822039343e-9,
4.28751796447181
],
[
1.7787250205306357,
1.7787250205306357,
6.634958390939598
],
[
1.7787250238574825,
1.7787250238574825,
1.6961146091699921
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
|
[
"Tm",
"Pu",
"La"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.823692,
0,
0
],
[
0,
1.823692,
0
],
[
0,
0,
2.781343
]
] | -23.360067
|
[
-0.009,
-5.612,
0.012
] |
[
[
0,
0,
0.03323122
],
[
0,
0,
-0.01229141
],
[
0,
0,
-0.02093981
]
] | -6.051358
| 7.184101
|
pbe
| true
|
db09cb277dea8c2cf3478cc6cbec02d2_107_La1Tm1Pu1
|
[
"Mg",
"Pd",
"Sn"
] | 12
|
ABC
|
MgPdSn
|
Mg4 Sn4 Pd4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.05924465,
0,
0
],
[
0,
6.62356252,
0
],
[
0,
0,
8.93083356
]
] |
agm002285941
|
[
[
3.0444334875,
6.521360221724523,
2.8060896957858867
],
[
1.0148111625,
0.1022009735629732,
6.124743953522449
],
[
3.0444334875,
3.209580286437027,
1.659327173522449
],
[
1.0148111625,
3.4139835582754774,
7.271506475785886
],
[
3.0444334875,
5.457481357750867,
8.5154211061484
],
[
1.0148111625,
1.1660793076516285,
0.41541236454326397
],
[
3.0444334875,
2.1457019523483716,
4.880829144543264
],
[
1.0148111625,
4.4778624222491334,
4.0500043261484
],
[
3.0444334875,
4.7586156979625,
5.90388238549193
],
[
1.0148111625,
1.8649476168650023,
3.026951085199734
],
[
3.0444334875,
1.4468336431349975,
7.492367865199734
],
[
1.0148111625,
5.1767280820375,
1.4384656054919305
]
] |
[{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Sn",
"Sn",
"Sn",
"Sn",
"Pd",
"Pd",
"Pd",
"Pd"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.815007,
0,
0
],
[
0,
4.5336175,
0
],
[
0,
0,
4.6733723
]
] | -49.521931
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00470921,
-0.01195333
],
[
0,
-0.00469983,
0.01195483
],
[
0,
0.00469983,
0.01195483
],
[
0,
-0.00470921,
-0.01195333
],
[
0,
-0.00193901,
0.00384469
],
[
0,
0.00194956,
-0.00384391
],
[
0,
-0.00194956,
-0.00384391
],
[
0,
0.00193901,
0.00384469
],
[
0,
-0.00508262,
-0.00004568
],
[
0,
0.00508387,
0.0000434
],
[
0,
-0.00508387,
0.0000434
],
[
0,
0.00508262,
-0.00004568
]
] | 0
| 5.009791
|
pbe
| true
|
2f860c1c4ff41263f97b26862c513363_62_Mg4Sn4Pd4
|
[
"Mg",
"Pm",
"Pt"
] | 11
|
A4B4C3
|
Mg4Pm3Pt4
|
Mg4 Pm3 Pt4
| 3
|
[
1,
1,
1
] | 3
|
[
[
-2.016499558,
3.992349448,
7.4139052
],
[
2.016499558,
-3.992349448,
7.4139052
],
[
2.016499558,
3.992349448,
-7.4139052
]
] |
oqmd-9432973
|
[
[
8.938545777189441e-17,
1.5330800000000004,
4.82754
],
[
-2.1636844690621245e-17,
1.5330800000000002,
10.00027
],
[
2.0165,
2.4592700000000005,
-2.5863600000000004
],
[
2.0165,
2.459270000000001,
2.586369999999999
],
[
6.0451078360070516e-18,
-1.6258484182738795e-17,
1.70478
],
[
2.0977063565860568e-17,
-1.5980332922018794e-16,
13.12303
],
[
2.603756829354183e-17,
3.992350000000001,
1.8277932604454072e-16
],
[
-9.136833580508876e-17,
2.37254,
7.413910000000001
],
[
2.603756829354183e-17,
3.992350000000001,
3.4500200000000008
],
[
2.0165,
3.6320165114757006e-17,
3.96388
],
[
2.0165,
1.6198100000000004,
1.2101871070226562e-16
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Pm",
"Pm",
"Pm",
"Pt",
"Pt",
"Pt",
"Pt"
] |
2024-11-01 00:00:00
|
[
0.3636363636363637,
0.2727272727272727,
0.3636363636363637
] |
[
[
5.07594935,
0,
0
],
[
0,
7.64297306,
0
],
[
0,
0,
9.05778309
]
] | -54.4249
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.010205,
0.005153
],
[
0,
0.010205,
-0.005153
],
[
0,
-0.010205,
0.005153
],
[
0,
-0.010205,
-0.005153
],
[
0,
0,
0.023959
],
[
0,
0,
-0.023959
],
[
0,
0,
0
],
[
0,
-0.000861,
0
],
[
0,
0,
-0.014916
],
[
0,
0,
0.014916
],
[
0,
0.000861,
0
]
] | -0.001425
| null |
pbe
| true
|
f41bdb95fa6861340c1b9f0d2a43c9a4_71_Pm3Mg4Pt4
|
[
"Mg",
"Pm",
"Rb"
] | 4
|
A2BC
|
MgPmRb2
|
Rb2 Pm1 Mg1
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.54240529,
0,
0
],
[
3.27120265,
5.66588918,
0
],
[
3.27120265,
1.88862973,
5.34185155
]
] |
agm002221001
|
[
[
9.813607942500001,
5.665889182499999,
4.0063886625
],
[
0,
0,
0
],
[
6.542405295,
3.777259455,
2.670925775
],
[
3.2712026475,
1.8886297275,
1.3354628875
]
] |
[{"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}]
|
[
"Mg",
"Rb",
"Rb",
"Pm"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.21074834,
0,
0
],
[
0,
0.21074834,
0
],
[
0,
0,
0.21074834
]
] | -5.415807
|
[
0.002,
0.023,
0.023,
0.577
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.736227
| 7.168626
|
pbe
| true
|
8fc75394a98261a8b1527115c2bfa90e_225_Rb2Pm1Mg1
|
[
"Cd",
"Hg",
"Sb"
] | 4
|
A2BC
|
CdHg2Sb
|
Cd1 Hg2 Sb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.58157649,
0,
0
],
[
0,
4.35222836,
0.00231629
],
[
0,
0.21473457,
4.35368871
]
] |
agm003174314
|
[
[
2.790788245,
1.1417407325,
1.0890012500000001
],
[
0,
4.556273464458315,
4.345867803184461
],
[
0,
2.2941709305416835,
2.188139696815539
],
[
2.790788245,
3.4252221974999997,
3.26700375
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Sb",
"Hg",
"Hg",
"Cd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
4.657383,
0,
0
],
[
0,
4.890907,
-0.00112293
],
[
0,
-0.00112304,
4.491656
]
] | -5.41881
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00239195,
-0.00254059
],
[
0,
0.00239195,
0.00254059
],
[
0,
0,
0
]
] | 0
| 1.554668
|
pbe
| true
|
dd7a75d6d2da190fa614ac9e560f9237_65_Cd1Hg2Sb1
|
[
"La",
"Sb",
"U"
] | 3
|
ABC
|
LaSbU
|
La1 Sb1 U1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.684607,
3.684607
],
[
3.684607,
0,
3.684607
],
[
3.684607,
3.684607,
0
]
] |
oqmd-3766698
|
[
[
1.842309999999999,
1.842309999999999,
1.842309999999999
],
[
5.526919999999996,
5.526919999999996,
5.526919999999996
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]
|
[
"La",
"Sb",
"U"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-0.77158,
0,
0
],
[
0,
-0.77158,
0
],
[
0,
0,
-0.77158
]
] | -19.0567
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.87601
| null |
pbe
| true
|
344fe9731ae05b4d31dd6cd60b1b5cc6_216_La1U1Sb1
|
[
"Li",
"Ni",
"O",
"P"
] | 27
|
A16B5C4D2
|
Li2Ni5O16P4
|
Li2 Ni5 O16 P4
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.72157521,
-0.02792549,
-1.34469373
],
[
-2.82090373,
7.35559526,
-0.37848039
],
[
0.14145775,
-0.05275596,
5.19428959
]
] |
mp-26921
|
[
[
-0.38739278286174866,
2.0438745168756864,
3.1025211710740828
],
[
5.429522012861749,
5.231039293124313,
0.3685942989259181
],
[
6.065307584146701,
0.3484646828466321,
2.263415898508573
],
[
4.767980045829271,
0.8814089201171322,
0.1513646769270076
],
[
5.608253260244024,
5.419781742102384,
3.079757244616574
],
[
4.556782232496672,
3.5868465046926636,
-0.6424169189964682
],
[
5.240256580869617,
3.1300668526397493,
2.1264267224863183
],
[
-1.0231783541467012,
6.926449127153368,
1.2076995714914278
],
[
0.27414918417072887,
6.393504889882868,
3.319750793072992
],
[
-0.5661240302440231,
1.855132067897616,
0.39135822538342646
],
[
0.4853469975033276,
3.6880673053073365,
4.113532388996469
],
[
-0.19812735086961591,
4.144846957360251,
1.3446887475136822
],
[
1.1597177903558424,
0.7190686225845756,
3.7226910992416253
],
[
1.6640449191058964,
5.964182952129165,
0.8030300117958507
],
[
1.798621664022881,
2.691729913300736,
0.803551343861952
],
[
3.2435075659771195,
4.583183896699264,
2.6675641261380485
],
[
3.378084310894103,
1.3107308578708345,
2.6680854582041498
],
[
3.8824114396441582,
6.555845187415425,
-0.2515756292416247
],
[
4.621688482840639,
4.1915490381953235,
3.1402541622225386
],
[
2.6902000938588224,
7.10677072526764,
0.562345838120895
],
[
2.3519291361411785,
0.16814308473235992,
2.908769631879106
],
[
0.42044074715936103,
3.0833647718046766,
0.3308613077774611
],
[
-0.1897554881292428,
5.652906827873352,
-0.10481385835519674
],
[
0,
0,
0
],
[
1.3334791607069736,
4.883404269027602,
2.496825861565128
],
[
3.7086500692930264,
2.391509540972399,
0.9742896084348727
],
[
5.231884718129243,
1.6220069821266494,
3.5759293283551976
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"P",
"P",
"P",
"P",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] |
2019-11-05 10:30:09
|
[
0.07407407407407407,
0.18518518518518517,
0.5925925925925926,
0.14814814814814814
] |
[
[
0.41391451,
-0.09610481,
0.31561918
],
[
-0.09609364,
0.02108983,
0.08378753
],
[
0.31561876,
0.08375944,
0.38520957
]
] | -177.135527
|
[] |
[
[
0.01292906,
-0.00832719,
0.02153683
],
[
-0.01292906,
0.00832719,
-0.02153683
],
[
-0.00337476,
0.01149292,
-0.01574199
],
[
-0.01042808,
0.00125624,
-0.00592977
],
[
0.00588162,
0.00441457,
0.01489776
],
[
-0.01255437,
-0.00166573,
-0.00645146
],
[
0.00189596,
0.00509727,
-0.00235013
],
[
0.00337476,
-0.01149292,
0.01574199
],
[
0.01042808,
-0.00125624,
0.00592977
],
[
-0.00588162,
-0.00441457,
-0.01489776
],
[
0.01255437,
0.00166573,
0.00645146
],
[
-0.00189596,
-0.00509727,
0.00235013
],
[
0.00732769,
-0.00561685,
0.00953045
],
[
-0.00357641,
-0.00187735,
0.00222827
],
[
-0.00405795,
-0.01058227,
0.00775297
],
[
0.00405795,
0.01058227,
-0.00775297
],
[
0.00357641,
0.00187735,
-0.00222827
],
[
-0.00732769,
0.00561685,
-0.00953045
],
[
-0.00144899,
0.0023122,
0.00187407
],
[
-0.00265297,
0.00941402,
-0.00726147
],
[
0.00265297,
-0.00941402,
0.00726147
],
[
0.00144899,
-0.0023122,
-0.00187407
],
[
0.00181781,
0.00320215,
0.00539631
],
[
0,
0,
0
],
[
-0.00059488,
0.00006303,
-0.00158386
],
[
0.00059488,
-0.00006303,
0.00158386
],
[
-0.00181781,
-0.00320215,
-0.00539631
]
] | null | null |
pbe
| true
|
3d5579934ba01d985d88b33f58b762b4_2_Li2Ni5P4O16
|
[
"Li",
"Ni",
"O",
"P"
] | 28
|
A9B3CD
|
LiNiO9P3
|
Li2 Ni2 O18 P6
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.45387202,
-0.00012021,
-0.24639678
],
[
0.13257494,
7.19850749,
-1.14009816
],
[
0.0069635,
-0.01043207,
6.80258314
]
] |
mp-540447
|
[
[
0.8851180278671694,
1.362538055213131,
2.719875945069478
],
[
5.708292432132831,
5.825417154786869,
2.6962122549305225
],
[
5.471963168921268,
6.331408695156758,
-0.5279987426590164
],
[
1.1214472910787319,
0.8565465148432425,
5.944086942659017
],
[
4.126443935420695,
1.4347581699735876,
2.5332727103984154
],
[
4.408878291520692,
1.577699605691496,
5.546466341636389
],
[
1.0453755417499742,
3.879294646909699,
4.646852643865681
],
[
5.548034918250027,
3.3086605630903008,
0.7692355561343194
],
[
2.184532168479308,
5.610255604308503,
-0.1303781416363881
],
[
2.466966524579304,
5.753197040026412,
2.882815489601585
],
[
0.3255026923329854,
2.4935014193014395,
1.2256482591218416
],
[
3.8798803845198164,
6.146086748635096,
3.0398902918676525
],
[
0.956520867176358,
2.3748002823266794,
4.550329158804079
],
[
2.7135300754801834,
1.0418684613649032,
2.376197908132348
],
[
3.5334395825681932,
5.911696197912885,
-0.6626134943565016
],
[
4.452912141321795,
1.9672793654103893,
4.018610629323506
],
[
5.502367899363242,
0.5477241394654784,
5.8631487362917785
],
[
5.242291089418457,
0.4655493499608153,
2.1771454846371427
],
[
1.3511193705815434,
6.722405860039184,
3.2389427153628576
],
[
1.0910425606367589,
6.640231070534521,
-0.4470605362917784
],
[
3.0599708774318066,
1.2762590120871142,
6.078701694356503
],
[
5.636889592823643,
4.81315492767332,
0.865759041195922
],
[
2.2287199512820774,
4.346863652588265,
3.654160734553267
],
[
1.6835693519131056,
4.192501657697616,
-0.7059263941960053
],
[
4.909841108086895,
2.9954535523023833,
6.122014594196006
],
[
6.2679077676670145,
4.69445379069856,
4.190439940878158
],
[
2.1404983186782056,
5.220675844589611,
1.3974775706764946
],
[
4.364690508717923,
2.841091557411735,
1.7619274654467332
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-05-03 19:37:04
|
[
0.07142857142857142,
0.07142857142857142,
0.6428571428571429,
0.21428571428571427
] |
[] | -187.678722
|
[
0,
0,
1.82,
1.82,
0.002,
0.007,
0.003,
0.003,
0.007,
0.002,
0.009,
0,
0.021,
0,
0.021,
0.004,
0.042,
0.028,
0.028,
0.042,
0.021,
0.021,
0.002,
0.002,
0.002,
0.009,
0.004,
0.002
] |
[] | 3.922
| 1.643268
|
pbe
| true
|
905b550a3cfe7ff113cc1f1bf8ecdf02_2_Li2Ni2P6O18
|
[
"Li",
"Ni",
"O",
"P"
] | 29
|
A18B6C4D
|
Li4NiO18P6
|
Li4 Ni1 O18 P6
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.59349274,
0.36932964,
0.03057174
],
[
0.99903829,
3.77235742,
6.17626304
],
[
-1.87810311,
-3.69482033,
6.2116862
]
] |
mp-859119
|
[
[
0.7093449807955622,
0.47559002680721163,
7.3089062249619765
],
[
4.6399620559667385,
2.1282487494088564,
3.323183867339856
],
[
5.930430938052972,
0.07912352750823068,
5.071592092053283
],
[
7.359639599377243,
2.9680714287891985,
5.243425378929152
],
[
-0.3001970954768215,
-2.501255055902973,
7.125877684445861
],
[
1.4364338657521472,
1.1725253737441395,
10.333856751351457
],
[
1.300138730963132,
0.14263390886001645,
4.010062201709971
],
[
2.544031310912638,
-1.670010186821213,
5.874910417648325
],
[
4.093832887788254,
2.183060482579461,
6.5674806628340985
],
[
5.310623701932662,
0.2513847963113316,
8.367460217047915
],
[
5.3576959505183,
-0.810294062085456,
2.056181987563419
],
[
-0.6639271445749604,
-2.3018239003183463,
5.163926369069639
],
[
0.3158724293094266,
0.7047064906447916,
5.0030508616021905
],
[
0.711493849463069,
-1.2172602002110247,
3.362021768291325
],
[
1.301777379962099,
0.07865579455450283,
9.334189118395535
],
[
1.5138193243453681,
-1.3817184161451708,
6.968922136037162
],
[
2.84885400865944,
0.9682967498064499,
11.100079336376604
],
[
1.8121876931088523,
0.9730609200156204,
2.8790457396981908
],
[
2.745978755856352,
2.842082003744743,
6.517116701258018
],
[
2.584378831015489,
-0.3948631209549528,
4.848984948553302
],
[
4.043706889514351,
0.8843709320373025,
7.555403464316606
],
[
3.9285477292754134,
-2.0636349438466155,
6.191104918184081
],
[
4.775314281068809,
-0.5895188832673001,
9.473364768025991
],
[
4.989440542117774,
3.227685568531128,
7.419163136499644
],
[
4.80856860572406,
1.7622577516761138,
5.314895450537433
],
[
5.464822539198019,
0.2561367798072454,
3.0966211788837468
],
[
5.974842301750671,
1.5768435089203099,
9.016413183830371
],
[
6.302672529605043,
-0.31127615839197537,
7.3534649285589655
],
[
7.45701108040694,
2.6662665445089124,
7.258274920715263
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-10-23 23:05:22
|
[
0.13793103448275862,
0.034482758620689655,
0.6206896551724138,
0.20689655172413793
] |
[] | -193.538744
|
[
0,
0,
0,
0,
1.817,
0.002,
0.004,
0.002,
0.001,
0.003,
0,
0.021,
0.001,
0.001,
0.002,
0.027,
0,
0.014,
0.02,
0.002,
0.003,
0.003,
0,
0,
0.001,
0,
0.001,
0.021,
0
] |
[] | 1.946
| 0.640577
|
pbe
| true
|
cd71a5a969397b425277d52969117612_1_Li4Ni1P6O18
|
[
"Li",
"Ni",
"O",
"P"
] | 36
|
A12B4CD
|
LiNiO12P4
|
Li2 Ni2 O24 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.07129056,
0,
0.20695928
],
[
0,
13.62571015,
0
],
[
-1.2157505,
0,
6.98212877
]
] |
mp-867606
|
[
[
2.8512999604940563,
13.497211119088105,
1.0323601513033924
],
[
1.0042400995059433,
6.684356044088106,
6.156727898696608
],
[
1.9739735059265762,
10.398774092305949,
3.657791113496176
],
[
1.8815665540734228,
3.5859190173059496,
3.5312969365038245
],
[
-0.5624606600805073,
12.311216499464566,
3.8229498936823183
],
[
-0.5524611978011642,
8.497160173260642,
3.2317141029577905
],
[
0.6255268696014972,
4.4759807896375845,
0.7332188635481354
],
[
1.0087974144491387,
9.244788582195484,
0.8584383186581034
],
[
2.8467426455508607,
2.431933507195484,
6.330649731341897
],
[
3.2300131903985028,
11.288835864637585,
6.4558691864518645
],
[
4.408001257801164,
1.684305098260642,
3.9573739470422096
],
[
4.418000720080507,
5.498361424464564,
3.3661381563176818
],
[
-0.9233734171921211,
10.04946266175852,
6.657883211698669
],
[
-0.7940159544499065,
12.21041581214559,
5.413474288398378
],
[
4.141189273728783,
1.8408049635307864,
5.531051068223452
],
[
-0.12943841988416963,
5.258638991768656,
6.539610227286812
],
[
-0.10073418246755933,
6.968729247660057,
3.5328471034567546
],
[
0.25811198305615296,
4.531915964888552,
3.8849223389025265
],
[
0.39103964186183504,
9.36215091143048,
4.0438808745863755
],
[
0.8975542455520475,
12.219833357972863,
3.4965741754748945
],
[
0.7997569586753004,
1.8080298165930782,
3.4411706880453514
],
[
1.735115393508224,
10.23133400809927,
1.750090515428457
],
[
1.7160549650572055,
3.9425598536001667,
1.6472511917442596
],
[
1.7779190581357533,
8.140103889063951,
0.2272401556573538
],
[
2.0776210018642467,
1.327248814063952,
6.961847894342646
],
[
2.139485094942794,
10.755414928600166,
5.54183685825574
],
[
2.120424666491776,
3.4184789330992684,
5.438997534571544
],
[
3.055783101324699,
8.620884891593077,
3.7479173619546486
],
[
2.9579858144479516,
5.406978282972864,
3.6925138745251056
],
[
3.4645004181381647,
2.5492958364304794,
3.1452071754136246
],
[
3.5974280769438463,
11.344771039888553,
3.304165711097473
],
[
3.9562742424675585,
0.15587417266005651,
3.656240946543245
],
[
3.9849784798841696,
12.071494066768656,
0.649477822713188
],
[
-0.2856492137287834,
8.653660038530788,
1.658036981776548
],
[
4.649556014449907,
5.39756073714559,
1.7756137616016228
],
[
4.778913477192121,
3.23660758675852,
0.5312048383013315
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-10-23 15:10:38
|
[
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] |
[] | -240.231356
|
[
0,
0,
1.398,
1.399,
0.009,
0.009,
0.007,
0.004,
0.004,
0.007,
0.009,
0.009,
-0.008,
0,
0,
-0.05,
0.007,
-0.075,
-0.063,
-0.007,
0.004,
-0.057,
-0.087,
-0.018,
-0.018,
-0.087,
-0.057,
0.003,
-0.007,
-0.063,
-0.075,
0.007,
-0.05,
0,
0,
-0.008
] |
[] | 2.146
| 0.162288
|
pbe
| true
|
b3250510b9d9a02dad2e84e45bf87f8b_4_Li2Ni2P8O24
|
[
"Li",
"Ni",
"O",
"P"
] | 36
|
A12B4CD
|
LiNiO12P4
|
Li2 Ni2 O24 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.24306024,
0,
0.53008981
],
[
0,
8.76576051,
0
],
[
-0.84415104,
0,
7.58679709
]
] |
mp-867629
|
[
[
1.4503134894219896,
1.8659364089714947,
1.2468293111121604
],
[
4.948595710578011,
6.248816663971494,
6.87005758888784
],
[
1.077041110591025,
8.600397243022213,
5.177210244798092
],
[
5.321868933560015,
4.217516988022213,
2.9396690684048186
],
[
0.4038668117052217,
5.451402442985202,
4.382334701944914
],
[
0.9276406679287074,
5.07299534365393,
1.5626509294931303
],
[
2.6079816391998083,
3.445281362209635,
4.92831660423442
],
[
3.3675202985405726,
2.599421237297516,
7.669804127893937
],
[
3.0313889014594273,
6.982301492297515,
0.4470827721060623
],
[
3.790927560800192,
7.828161617209634,
3.1885702957655795
],
[
5.471268532071293,
0.6901150886539299,
6.55423597050687
],
[
5.995042388294778,
1.0685221879852025,
3.734552198055086
],
[
-0.3055037286584463,
0.7501334619474539,
6.4089513385063865
],
[
-0.028473535539672766,
0.2240917586122644,
3.4531829954661646
],
[
0.19294251074293678,
6.72767271676938,
5.147271473173816
],
[
1.1535251147962855,
5.799009464927699,
2.9938200012515113
],
[
1.5269788735755523,
4.624919820598884,
5.2039748167944415
],
[
1.943337604285641,
7.907836331870783,
6.879201913677308
],
[
1.6837204755724688,
6.104216064995299,
0.6120959263872562
],
[
2.1625002170891587,
1.7174899202291416,
7.727861872794999
],
[
1.8870169778684311,
2.1478074150126085,
4.721278223434431
],
[
1.561419728846404,
3.7242950809549096,
1.5539874227799195
],
[
2.805519503905789,
8.300677307773032,
4.218979412570949
],
[
3.4062426994983337,
3.5015614892760643,
6.336408707497785
],
[
2.9926665005016666,
7.884441744276064,
1.7804781925022146
],
[
3.5933896960942118,
3.917797052773032,
3.8979074874290514
],
[
4.837489471153596,
8.107175335954908,
6.562899477220081
],
[
4.511892222131569,
6.530687670012609,
3.3956086765655695
],
[
4.236408982910842,
6.100370175229141,
0.38902502720500143
],
[
4.715188724427532,
1.721335809995299,
7.504790973612744
],
[
4.45557159571436,
3.5249560768707826,
1.2376849863226917
],
[
4.871930326424448,
0.2420395655988843,
2.9129120832055584
],
[
5.245384085203715,
1.4161292099276985,
5.123066898748489
],
[
6.205966689257063,
2.3447924617693796,
2.9696154268261843
],
[
6.427382735539672,
4.606972013612264,
4.663703904533835
],
[
6.704412928658447,
5.1330137169474535,
1.7079355614936131
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-10-23 20:20:49
|
[
0.05555555555555555,
0.05555555555555555,
0.6666666666666666,
0.2222222222222222
] |
[] | -239.301415
|
[
0,
0,
1.851,
1.849,
0.003,
-0.005,
-0.002,
-0.002,
-0.002,
-0.002,
-0.005,
0.003,
0.108,
0.052,
0.07,
0.006,
0.04,
0.178,
0.026,
0.117,
0.151,
0.084,
0.12,
0.007,
0.008,
0.121,
0.092,
0.152,
0.113,
0.028,
0.181,
0.042,
0.007,
0.075,
0.051,
0.101
] |
[] | 5.618
| 0.204068
|
pbe
| true
|
5c91391a66981fdec522ffa4037d9827_4_Li2Ni2P8O24
|
[
"Li",
"Ni",
"O",
"P"
] | 44
|
A7B2CD
|
LiNiO7P2
|
Li4 Ni4 O28 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.19948244,
-0.02588882,
-1.852227
],
[
0.58541643,
9.50029529,
4.33948323
],
[
-0.02084732,
0.01929436,
9.26763971
]
] |
mp-32314
|
[
[
0.5132645906556849,
4.977875613819862,
3.7411196078708224
],
[
5.845611082374386,
0.5089602244299223,
7.110761081223295
],
[
2.4869842103895383,
5.678262057450245,
10.623848825041547
],
[
3.355680540086796,
0.1900384266107737,
3.7213996301932535
],
[
4.3511119710961585,
7.10955733715914,
6.590801174201459
],
[
2.4350066853687893,
2.4534791345101667,
5.097338513396891
],
[
4.872512766883416,
7.4146540332778,
2.9830108423400077
],
[
1.9053163508714832,
2.205393270117342,
8.732599214609296
],
[
5.616051486015821,
2.7992763260812294,
4.706859022449284
],
[
3.8930218723582146,
5.125195991745803,
4.060065764751255
],
[
2.8645112109894626,
4.458668055809493,
7.648980703672607
],
[
0.6776156051008305,
1.9592855302569905,
2.5110348991215985
],
[
1.1112578292356783,
6.68852741820642,
6.852242065927054
],
[
4.36290650157157,
0.4643267078522241,
0.676339405865223
],
[
2.4185952609330865,
9.102902685740101,
11.044339870193372
],
[
6.148109332331376,
7.609637342740161,
9.271495605860112
],
[
2.5817473452828676,
4.379582981704928,
4.284636088264355
],
[
6.345257926962384,
3.348285526658523,
0.8389167739492205
],
[
6.348040671381889,
6.960776834549081,
6.147030378022667
],
[
5.087436498725797,
4.336916297168501,
4.774754194148268
],
[
1.9708359392916215,
1.6977895370356195,
3.27567169575817
],
[
0.9729182005409586,
8.695074073441079,
10.428690363923083
],
[
3.9337333742046177,
6.555789559980862,
4.684104584808933
],
[
2.372812746598629,
7.536524025055032,
7.047858006816695
],
[
0.44770988693148434,
2.7848702473614786,
5.431920761205805
],
[
5.806810028455236,
0.8823086633741135,
1.2689828876400486
],
[
2.5052194262740843,
0.47559398126221863,
5.663300082079062
],
[
1.5793310106187706,
0.32317893113389373,
8.039035306361551
],
[
5.186681822938518,
9.266029387567896,
3.67108189986515
],
[
2.5105827945975996,
4.2838281133636125,
9.131052790943
],
[
3.593366419794492,
1.7610447456365261,
0.45746090336174744
],
[
6.226156236520359,
2.4961702356459003,
6.073077418400825
],
[
1.5825682913735593,
5.148143580587906,
6.957759664870574
],
[
4.36352153627007,
1.9640359465000503,
4.438086429330898
],
[
4.8652440601719515,
7.72526844840675,
8.436500131962967
],
[
5.847828572256912,
8.2182796936124,
10.656701059815463
],
[
0.6189265268936534,
6.276839982073404,
11.249267555024236
],
[
4.33572319261634,
9.088279563732357,
6.102072705367077
],
[
4.11324869268674,
5.251562286842225,
7.313475311500707
],
[
0.47396227752942877,
6.744587833230643,
5.462931999310292
],
[
3.1283079831327174,
7.760941751532871,
11.261962114556987
],
[
2.8632789875265323,
3.0191714004900834,
7.046175358111711
],
[
0.7887775233566272,
1.596558196489447,
1.0251809660156899
],
[
4.261491505037481,
5.373863288035324,
2.580323118805442
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Ni",
"Ni",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-05-02 23:20:26
|
[
0.09090909090909091,
0.09090909090909091,
0.6363636363636364,
0.18181818181818182
] |
[] | -282.828813
|
[
-0.001,
0.001,
0,
-0.001,
1.658,
1.725,
1.71,
1.713,
0.017,
0.009,
0.012,
0.018,
0.02,
0.018,
0.015,
0.013,
-0.014,
-0.268,
-0.173,
-0.013,
-0.097,
-0.003,
-0.05,
-0.162,
-0.131,
-0.02,
-0.058,
-0.098,
-0.076,
-0.054,
-0.156,
-0.107,
-0.026,
-0.065,
-0.099,
-0.126,
-0.097,
-0.085,
-0.081,
-0.093,
-0.091,
-0.043,
-0.138,
-0.048
] |
[] | 4.455
| 0.60983
|
pbe
| true
|
24c3b2227aa8cd8937066f625e91dc14_1_Li4Ni4P8O28
|
[
"Li",
"Ni",
"O",
"P"
] | 44
|
A7B2CD
|
LiNiO7P2
|
Li4 Ni4 O28 P8
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.29996221,
0,
-0.20571599
],
[
0,
13.32881744,
0
],
[
0.00918656,
0,
5.07854114
]
] |
mp-705295
|
[
[
2.992741086899285,
4.950350787732624,
1.6844432306488482
],
[
5.316407683100715,
8.378466652267376,
3.1883819193511513
],
[
7.147315471899285,
1.714057932267376,
4.120855805648848
],
[
1.1618332981007153,
11.614759507732623,
0.7519693443511517
],
[
2.189858972680554,
8.918331342465637,
1.4755302486372281
],
[
6.344433357680554,
11.074894817534364,
3.911942823637228
],
[
1.9647154123194466,
2.253922622465637,
0.9608823263627717
],
[
6.119289797319447,
4.410486097534363,
3.3972949013627716
],
[
1.8712860284406883,
0.4301577263249344,
3.494307871606116
],
[
6.016673853440689,
6.234250993675065,
0.852179306606116
],
[
4.454543071071212,
10.923131702568954,
1.2550269360050788
],
[
3.854605698928788,
2.405685737431046,
3.617798213994921
],
[
7.999993523928788,
4.258722982568954,
0.9756696489949213
],
[
2.2924749165593123,
7.094566446324935,
4.020645843393884
],
[
0.30915524607121253,
9.070094457431047,
3.897155501005078
],
[
6.437862741559312,
12.898659713675066,
1.3785172783938837
],
[
5.342988891594064,
2.51881994013272,
3.305053172565081
],
[
3.464376377550046,
0.8348808700581632,
3.643232226227633
],
[
3.5099053832440443,
2.9796028904250194,
-0.08432283605305309
],
[
1.1884145065940643,
4.14558877986728,
0.8686405975650816
],
[
1.1653357534890239,
9.720787464913862,
4.986873854150794
],
[
5.310723578489023,
10.272438695086139,
2.344745289150794
],
[
7.664479768244044,
3.6848058295749806,
2.352089738946947
],
[
5.693701260414422,
6.100868317959415,
4.439543778746049
],
[
4.790056826755956,
10.349214549574981,
-0.12139315394694691
],
[
3.080302173023559,
8.113380865121691,
3.1418036076318177
],
[
0.6446690017559558,
9.64401161042502,
2.520735411053053
],
[
7.143813016510977,
3.6080299750861395,
-0.1140487041507943
],
[
7.225689998023559,
11.87984529487831,
0.499675042631818
],
[
6.599665724466477,
0.9497252933255631,
0.799572048474457
],
[
1.7094830455335228,
12.379092146674436,
4.073253101525543
],
[
2.615447509585578,
7.2279491220405845,
0.43328137125395016
],
[
1.5391268754144225,
0.563540402040584,
2.0031312037460496
],
[
2.4542778994664776,
5.714683426674437,
3.441700613474457
],
[
0.699384567449954,
7.499289590058163,
3.8717214887723665
],
[
1.083458771976441,
1.4489721451216913,
4.373150107368182
],
[
7.120734263405936,
9.18322866013272,
4.004184552434919
],
[
7.609764202550046,
5.829527849941837,
1.0011036612276332
],
[
5.8548708705335235,
7.614134013325563,
1.4311245365255427
],
[
4.844772392449954,
12.493936569941836,
1.2295929237723666
],
[
2.9984251915109765,
3.056378744913861,
2.5280798608492057
],
[
6.770021894585578,
12.765277037959416,
2.8696939462539497
],
[
2.9661598784059358,
10.809997499867281,
1.5677719774349181
],
[
5.2288465969764415,
5.215436574878309,
1.7310215423681818
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Ni",
"Ni",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2013-12-14 20:19:49
|
[
0.09090909090909091,
0.09090909090909091,
0.6363636363636364,
0.18181818181818182
] |
[] | -281.032759
|
[
0,
0,
0,
0,
1.837,
1.835,
1.835,
1.837,
-0.009,
-0.009,
-0.003,
-0.003,
-0.003,
-0.009,
-0.003,
-0.009,
0.133,
0.003,
0.179,
0.134,
0.172,
0.171,
0.186,
0.093,
0.179,
0.196,
0.186,
0.172,
0.199,
0.199,
0.199,
0.093,
0.093,
0.195,
0.003,
0.199,
0.134,
0.003,
0.195,
0.003,
0.171,
0.093,
0.133,
0.196
] |
[] | 11.208
| 0.404166
|
pbe
| true
|
d4c3fb0a4fb3c21a74bbca0b5a382667_14_Li4Ni4P8O28
|
[
"Li",
"Ni",
"O",
"P"
] | 46
|
A15B5C2D
|
Li2NiO15P5
|
Li4 Ni2 O30 P10
| 4
|
[
1,
1,
1
] | 3
|
[
[
3.84527698,
5.84715629,
-0.40915884
],
[
-3.84527698,
5.84715629,
0.40915884
],
[
-1.58609679,
0,
13.45627008
]
] |
mp-765458
|
[
[
-1.1052073810870497,
2.9672156478069587,
9.571067427303454
],
[
-0.3121589860870495,
8.72709693219304,
2.842932387303455
],
[
0.648819485270228,
6.874144564318369,
8.113725743471612
],
[
1.4418678802702278,
4.82016801568163,
1.3855907034716124
],
[
-1.4454554645945454,
10.197475711169302,
10.44325242067824
],
[
-0.6524070695945452,
1.4968368688306972,
3.7151173806782407
],
[
-2.032516962595361,
9.445534511268137,
7.2573719965160475
],
[
-2.127913556331362,
5.234104581488342,
7.533072891570591
],
[
-3.0266356259345506,
6.974848850726656,
11.330668401495878
],
[
-1.239468567595361,
2.2487780687318635,
0.5292369565160472
],
[
-1.3348651613313618,
6.460207998511658,
0.8049378515705915
],
[
-2.23358723093455,
4.719463729273344,
4.602533361495877
],
[
-0.5053221486576984,
1.5748903242596557,
6.992395846746332
],
[
0.2877262463423017,
10.119422255740345,
0.2642608067463324
],
[
-0.04547464915905437,
7.136039805507165,
10.939263022342404
],
[
0.7475737458409458,
4.558272774492835,
4.211127982342404
],
[
-3.8905409564436515,
5.818878331221865,
10.968151041864852
],
[
-3.0974925614436515,
5.875434248778135,
4.240016001864853
],
[
-2.114494022755674,
4.3375306378749405,
8.725302345819864
],
[
-1.3214456277556739,
7.3567819421250595,
1.997167305819865
],
[
-3.330081471420411,
6.234547818738244,
7.700327219588508
],
[
-2.537033076420411,
5.459764761261756,
0.972192179588508
],
[
-3.208494501535084,
7.293098457994406,
12.929447917041287
],
[
-2.415446106535084,
4.401214122005595,
6.201312877041286
],
[
-3.2061639939868924,
8.299853174215295,
10.633337489344244
],
[
-2.413115598986893,
3.3944594057847044,
3.9052024493442445
],
[
-0.18905372440460994,
3.2191579765020415,
0.0548420537606208
],
[
-0.9820982741276297,
8.475160450654247,
6.782976684601781
],
[
-1.8472044160717138,
10.216358459220666,
12.343976798304372
],
[
-0.8398437896457874,
6.012016920068113,
7.384238132712433
],
[
-1.0541560210717136,
1.4779541207793339,
5.615841758304372
],
[
-1.4940932820975539,
6.48103258716693,
11.229146144952955
],
[
-0.04679539464578718,
5.682295659931887,
0.6561030927124332
],
[
-0.7010448870975537,
5.21327999283307,
4.501011104952955
],
[
-1.461742648958118,
1.6395196443917803,
8.135715133542286
],
[
-0.6686942539581179,
10.05479293560822,
1.4075800935422869
],
[
0.4237258362884887,
2.87131404016059,
7.152580731838327
],
[
1.216774231288489,
8.82299853983941,
0.4244456918383272
],
[
-0.17322484952930406,
8.571045393905191,
10.489057209311001
],
[
0.6198235454706961,
3.1232671860948096,
3.7609221693110015
],
[
0.6368639727695821,
7.050085964856973,
12.410922681426747
],
[
1.4299123677695822,
4.644226615143027,
5.6827876414267475
],
[
0.7086369949833129,
6.215468372349285,
10.024461478590949
],
[
1.5016853899833131,
5.478844207650715,
3.296326438590949
],
[
-1.7365440193608936,
10.297138326684525,
8.469700764386886
],
[
-0.9434956243608937,
1.3971742533154745,
1.7415657243868872
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Li",
"Li",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-02-15 19:04:39
|
[
0.08695652173913043,
0.043478260869565216,
0.6521739130434783,
0.21739130434782608
] |
[] | -305.955593
|
[
0,
0,
-0.002,
-0.002,
1.844,
1.844,
-0.004,
-0.013,
0.006,
-0.004,
-0.013,
0.006,
0,
0,
0.005,
0.005,
0.029,
0.029,
0.17,
0.17,
0.031,
0.031,
0.005,
0.005,
0.014,
0.014,
0.211,
0.211,
0.023,
0.278,
0.023,
0.005,
0.277,
0.005,
0.026,
0.026,
0.03,
0.03,
0.03,
0.031,
0.013,
0.013,
0.022,
0.022,
0.075,
0.075
] |
[] | 5.596
| 0.236471
|
pbe
| true
|
4179c8e958dc39a0ad3ea5a3d9ff3a6e_9_Li4Ni2P10O30
|
[
"Li",
"Ni",
"O",
"P"
] | 46
|
A15B5C2D
|
LiNi2O15P5
|
Li2 Ni4 O30 P10
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.13614746,
0,
0.08110269
],
[
0,
13.02363331,
0
],
[
-1.91537387,
0,
8.31712424
]
] |
mp-859103
|
[
[
1.6103867950000001,
0,
4.199113465
],
[
1.6103867950000001,
6.511816655,
4.199113465
],
[
0.40392324220046283,
1.1269461906389466,
1.252360578029296
],
[
0.40392324220046283,
5.384870464361053,
1.252360578029296
],
[
2.8168503477995377,
7.638762845638946,
7.145866351970705
],
[
2.8168503477995377,
11.896687119361053,
7.145866351970705
],
[
-0.8375994903385726,
8.307115520476515,
4.2082851210636365
],
[
-0.8375994903385726,
11.228334444523483,
4.2082851210636365
],
[
0.20680042943801982,
0.9130330135221967,
6.785536599670427
],
[
0.20680042943801982,
5.5987836414778025,
6.785536599670427
],
[
0.40733867221882397,
9.767724982499999,
8.125418426271859
],
[
2.813434917781176,
3.2559083275,
0.27280850372814214
],
[
3.01397316056198,
7.424849668522196,
1.6126903303295734
],
[
3.01397316056198,
12.110600296477804,
1.6126903303295734
],
[
4.058373080338573,
4.7165177895234836,
4.189941808936363
],
[
4.058373080338573,
1.795298865476516,
4.189941808936363
],
[
-0.6041846770353743,
3.2559083275,
3.7199756044124066
],
[
-0.989553371986963,
0.49298202884743275,
7.644678200979217
],
[
-0.989553371986963,
6.018834626152567,
7.644678200979217
],
[
-0.8359401396147853,
9.767724982499999,
7.297142980180958
],
[
-0.3021361872562019,
1.7127076715324876,
5.543690602109136
],
[
-0.3021361872562019,
4.799108983467511,
5.543690602109136
],
[
-0.3140620601329538,
5.585479739578972,
3.122279935703296
],
[
-0.3140620601329538,
0.9263369154210278,
3.122279935703296
],
[
0.6184374529716622,
8.17311470616826,
4.018982224963951
],
[
0.6184374529716622,
11.362335258831738,
4.018982224963951
],
[
1.0464853157441563,
2.003235757739973,
7.587793618436992
],
[
1.0464853157441563,
4.5085808972600265,
7.587793618436992
],
[
1.177940983776362,
12.860556713381836,
6.391041349364273
],
[
1.177940983776362,
6.674893251618162,
6.391041349364273
],
[
1.4360791201827903,
3.2559083275,
0.9056682195786534
],
[
1.7846944698172094,
9.767724982499999,
7.4925587104213465
],
[
2.042832606223638,
6.3487400583818365,
2.007185580635727
],
[
2.042832606223638,
0.1630765966181629,
2.007185580635727
],
[
2.174288274255843,
8.515052412739973,
0.8104333115630084
],
[
2.174288274255843,
11.020397552260027,
0.8104333115630084
],
[
2.602336137028338,
1.6612980511682607,
4.37924470503605
],
[
2.602336137028338,
4.850518603831739,
4.37924470503605
],
[
3.5348356501329534,
7.438153570421027,
5.275946994296705
],
[
3.5348356501329534,
12.097296394578972,
5.275946994296705
],
[
3.5229097772562015,
8.224524326532487,
2.854536327890865
],
[
3.5229097772562015,
11.310925638467513,
2.854536327890865
],
[
4.056713729614785,
3.2559083275,
1.101083949819043
],
[
4.210326961986963,
7.004798683847432,
0.7535487290207835
],
[
4.210326961986963,
12.530651281152567,
0.7535487290207835
],
[
3.824958267035374,
9.767724982499999,
4.678251325587594
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Li",
"Li",
"Ni",
"Ni",
"Ni",
"Ni",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-10-23 22:08:46
|
[
0.043478260869565216,
0.08695652173913043,
0.6521739130434783,
0.21739130434782608
] |
[] | -306.429617
|
[
0,
0,
1.827,
1.827,
1.827,
1.827,
0.002,
0.002,
0.006,
0.006,
0.002,
0.002,
0.006,
0.006,
0.002,
0.002,
0.001,
0.04,
0.04,
0.017,
0.004,
0.004,
0.02,
0.02,
0.002,
0.002,
0.003,
0.003,
0.026,
0.026,
0.024,
0.024,
0.026,
0.026,
0.003,
0.003,
0.002,
0.002,
0.02,
0.02,
0.004,
0.004,
0.017,
0.04,
0.04,
0.001
] |
[] | 7.808
| 1.377002
|
pbe
| true
|
758dc8e651c10585a1105c50426aa5cc_11_Li2Ni4P10O30
|