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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Mg",
"Mo",
"O",
"Si"
] | 80
|
A12B3C3D2
|
Mg3Mo2O12Si3
|
Mg12 Mo8 O48 Si12
| 4
|
[
1,
1,
1
] | 3
|
[
[
9.85079639,
0,
-3.48278281
],
[
-4.9253982,
8.53104027,
-3.48278281
],
[
0,
1e-8,
10.44834745
]
] |
mp-1327088
|
[
[
-3.750000310276391e-9,
6.398280203750001,
-2.6120872299999998
],
[
-1.2500001034254637e-9,
2.13276007125,
2.61208674
],
[
3.0783738712499997,
1.06638003625,
0.8706954575000001
],
[
-0.6156747762500001,
3.1991401087500004,
6.0948691825
],
[
4.925398191249999,
6.39828020875,
0.8706950899999999
],
[
6.772422517499999,
1.0663800375,
0.8706953350000002
],
[
4.309723417499999,
5.3319001775,
4.353477655000001
],
[
4.9253981937499995,
2.13276007625,
6.094869060000001
],
[
-1.8470243275000002,
7.4646602425,
2.6120864950000002
],
[
5.541072966249999,
5.33190017125,
-2.6120873524999997
],
[
1.8470243187499995,
7.46466024375,
2.6120863725000003
],
[
0.6156747724999998,
3.1991401025000004,
-0.8706958249999999
],
[
1.8470243224999998,
1.0663800425,
7.8362604650000005
],
[
3.0783738674999994,
7.4646602375,
-4.353478635
],
[
2.4626990962499997,
2.13276007375,
4.3534779
],
[
4.30972341875,
3.1991401037500005,
-0.8706959474999998
],
[
-2.46269910125,
6.39828021125,
6.094869060000001
],
[
8.003772066249999,
1.06638004125,
4.3534777775
],
[
5.5410729675,
3.1991401075000003,
2.6120864950000002
],
[
0.6156747712499997,
5.33190017625,
4.3534777775
],
[
-3.07837387625,
7.4646602387500005,
-0.8706959474999998
],
[
7.388097291249999,
2.13276006875,
-2.6120872299999998
],
[
2.4626990937499995,
6.398280206250001,
-0.8706960699999993
],
[
-0.6156747775000002,
5.3319001725,
0.8706953350000002
],
[
0,
0,
0
],
[
-2.4626991,
4.265520135,
-1.741391405
],
[
0,
5e-9,
5.224173725
],
[
-2.4626991,
4.2655201400000005,
3.48278232
],
[
4.925398195,
5e-9,
3.48278232
],
[
2.4626990949999996,
4.265520135,
-3.48278281
],
[
2.4626990949999996,
4.2655201400000005,
1.7413909150000002
],
[
4.925398195,
0,
-1.741391405
],
[
0.3961429281316122,
4.075699459405142,
1.2575693994791843
],
[
-1.2650314917813499,
2.570740271494599,
8.223134507673606
],
[
-1.7258078631264813,
5.162211900426403,
6.9198619839115
],
[
-0.7473262874907118,
5.063608253078998,
-0.7609216478648646
],
[
1.548850960591146,
1.0865124359056788,
-0.9804699736279053
],
[
4.868469358081284,
1.694779874663418,
-0.45094578021301107
],
[
4.982327029932111,
1.6947798772318021,
2.1923365005258195
],
[
0.8688885586497377,
1.8846005577110783,
4.740351992986414
],
[
6.979985100708789,
3.179007705252338,
1.7870935710885005
],
[
-1.4961867858619189,
7.732952156698496,
-1.2904461147869883
],
[
7.554619142853652,
2.380919586237829,
-0.9804702471351356
],
[
-0.8688885608588479,
1.8846005530491663,
0.48382151552081526
],
[
-0.3961429329091062,
4.075699461729833,
3.9666038573263935
],
[
1.4392579409298059,
7.634348517364487,
-1.2904462064670563
],
[
1.1450034272158227,
0.1898206815303692,
1.7870939362757987
],
[
1.725807857075387,
5.162211893348518,
-1.6956888519186228
],
[
0.7473262815552006,
5.063608260041301,
5.985094791184797
],
[
8.705792962561672,
0.18982068233465532,
-0.04570304308137697
],
[
1.4961867767974284,
7.732952155181205,
-3.9337284985329424
],
[
-2.054586910708789,
5.352032574747662,
1.6956882589114997
],
[
8.301945428135253,
1.0865124417342662,
2.7218607638152035
],
[
2.2961772443554564,
2.3809195880019267,
2.7218608886279054
],
[
-1.4392579498787146,
7.6343485138605915,
-3.9337283955258187
],
[
1.2650314887679541,
2.5707402716101813,
7.449386372013586
],
[
4.5292552618683874,
4.455340820594858,
2.225212430520815
],
[
6.19042968178135,
5.960300008505401,
-4.740352677673606
],
[
6.651206053126481,
3.368828379573597,
-3.437080153911499
],
[
5.6727244774907115,
3.467432026921002,
4.243703477864866
],
[
3.376547229408853,
7.4445278440943214,
4.463251803627906
],
[
0.05692883191871428,
6.836260405336582,
3.933727610213011
],
[
-0.05692883993211168,
6.836260402768199,
1.2904453294741807
],
[
4.056509631350262,
6.646439722288922,
-1.2575701629864147
],
[
3.6603667012320455,
5.960300008389819,
-3.966604542013585
],
[
6.364656139878713,
0.8966917661394078,
7.41651022552582
],
[
2.6292209456445423,
6.150120691998073,
0.7609209413720949
],
[
2.0545869044351894,
5.352032577892283,
3.5284848512758
],
[
-3.376547238135255,
7.444527838265734,
0.7609210661847964
],
[
3.4292114132025704,
0.7980881248187954,
7.416510328532944
],
[
-3.7803947725616713,
8.341219597665344,
3.5284848730813763
],
[
4.178071908444799,
3.4674320199586988,
-2.502312961184796
],
[
3.1995903329246116,
3.3688283866514825,
5.178470681918624
],
[
3.780394762784177,
8.34121959846963,
1.695687893724201
],
[
3.4861402490701927,
0.8966917626355126,
4.7732280364670565
],
[
5.321541122909106,
4.455340818270166,
-0.4838220273263928
],
[
5.794286750858848,
6.646439726950834,
2.9989603144791857
],
[
-2.629220952853653,
6.1501206937621715,
4.463252077135135
],
[
6.421584975861917,
0.7980881233015042,
4.7732279447869885
],
[
2.8708112855648094,
3.179007702107717,
-0.04570302127579818
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"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"
] |
2014-02-07 17:47:51
|
[
0.15,
0.1,
0.6,
0.15
] |
[] | -573.555271
|
[
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
0.013,
2.741,
2.741,
2.741,
2.741,
2.741,
2.741,
2.741,
2.741,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015,
0.015
] |
[] | 22.828
| 5.969655
|
pbe
| true
|
262aa9d7b1528f2318e307d9373f6815_230_Mg12Si12Mo8O48
|
[
"Mg",
"Mo",
"O",
"U"
] | 44
|
A16B4CD
|
MgMo4O16U
|
Mg2 Mo8 O32 U2
| 4
|
[
1,
1,
1
] | 3
|
[
[
0,
-6.63006317,
0
],
[
-6.57515838,
0,
4.53528401
],
[
-6.63954223,
0,
-9.50278943
]
] |
mp-1210945
|
[
[
-9.9110254575,
-1.9812280963701963,
-3.725629065
],
[
-3.3036751525000003,
-4.648835073629803,
-1.241876355
],
[
-6.6234462675,
-1.9677796099355367,
-5.9932710700000005
],
[
-6.5912543425,
-4.662283560064464,
1.0257656499999999
],
[
-11.174885637801513,
-5.452124311519197,
-4.988521929691262
],
[
-2.0398149721984877,
-1.1779388584808026,
0.02101650969126201
],
[
-8.64716527719849,
-5.452124311519197,
-2.462736200308739
],
[
-4.567535332801513,
-1.1779388584808026,
-2.504769219691262
],
[
-5.297788082497889,
-5.502206283790848,
-4.6425054565266475
],
[
-7.916912527502111,
-1.1278568862091518,
-0.3249999634733536
],
[
-7.949104452502111,
-5.502206283790848,
-7.3440366834733535
],
[
-5.265596157497889,
-1.1278568862091518,
2.3765312634733533
],
[
-5.349794920310806,
-5.617558111841459,
2.7639665304301313
],
[
-7.864905689689194,
-1.0125050581585409,
-7.731471950430132
],
[
-7.832713764689194,
-5.617558111841459,
-0.712435230430132
],
[
-5.381986845310806,
-1.0125050581585409,
-4.255070189569868
],
[
-6.6234462675,
-6.24276531159855,
-5.9932710700000005
],
[
-6.5912543425,
-0.3872978584014497,
1.0257656499999999
],
[
-9.9110254575,
-6.253991334557994,
-3.725629065
],
[
-3.3036751525000003,
-0.3760718354420057,
-1.241876355
],
[
-10.475452308913173,
-5.591505809019997,
-1.1725631668882412
],
[
-2.7392483010868274,
-1.038557360980002,
-3.794942253111758
],
[
-9.346598606086827,
-5.591505809019997,
-6.278694963111759
],
[
-3.868102003913173,
-1.038557360980002,
1.311189543111758
],
[
-4.494747344848385,
-5.59227575825593,
-2.983793292608139
],
[
-8.719953265151615,
-1.03778741174407,
-1.9837121273918616
],
[
-2.1126029601516154,
-5.59227575825593,
0.5000405826081389
],
[
-11.102097649848385,
-1.03778741174407,
-5.46754600260814
],
[
-5.767396436106383,
-3.7827707401310575,
-4.8646352069203385
],
[
-7.4473041738936185,
-2.8472924298689426,
-0.1028702130796626
],
[
-7.479496098893618,
-3.7827707401310575,
-7.121906933079662
],
[
-5.735204511106382,
-2.8472924298689426,
2.1544015130796623
],
[
-10.776448359360908,
-3.758022504434503,
-4.792786676538878
],
[
-2.438252250639092,
-2.8720406655654966,
-0.17471874346112104
],
[
-9.045602555639093,
-3.758022504434503,
-2.658471453461121
],
[
-4.169098054360909,
-2.8720406655654966,
-2.3090339665388795
],
[
-5.110437994347299,
-1.978163084467337,
-7.069798435196512
],
[
-8.1042626156527,
-4.651900085532663,
2.102293015196512
],
[
-8.1364545406527,
-1.978163084467337,
-4.916743704803488
],
[
-5.0782460693473,
-4.651900085532663,
-0.05076171519651229
],
[
-6.056708350379112,
-5.618081489028098,
-8.553835553184797
],
[
-7.15799225962089,
-1.0119816809719009,
3.586330133184797
],
[
-7.190184184620889,
-5.618081489028098,
-3.4327065868152027
],
[
-6.024516425379112,
-1.0119816809719009,
-1.5347988331847975
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}]
|
[
"Mg",
"Mg",
"U",
"U",
"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"
] |
2019-04-01 17:49:40
|
[
0.045454545454545456,
0.18181818181818182,
0.7272727272727273,
0.045454545454545456
] |
[
[
3.28999008,
0,
-2.80941087
],
[
0,
-2.80994822,
0
],
[
-2.80941128,
0,
3.02847118
]
] | -327.19418
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.06011028,
0
],
[
0,
-0.06011028,
0
],
[
0,
0.08415053,
0
],
[
0,
-0.08415053,
0
],
[
0.1158727,
-0.00685834,
-0.06866375
],
[
-0.1158727,
0.00685834,
0.06866375
],
[
-0.1158727,
-0.00685834,
0.06866375
],
[
0.1158727,
0.00685834,
-0.06866375
],
[
-0.03657747,
0.01777614,
0.03312868
],
[
0.03657747,
-0.01777614,
-0.03312868
],
[
0.03657747,
0.01777614,
-0.03312868
],
[
-0.03657747,
-0.01777614,
0.03312868
],
[
0.00516982,
-0.0121661,
0.02320129
],
[
-0.00516982,
0.0121661,
-0.02320129
],
[
-0.00516982,
-0.0121661,
-0.02320129
],
[
0.00516982,
0.0121661,
0.02320129
],
[
0,
0.03856697,
0
],
[
0,
-0.03856697,
0
],
[
0,
0.03534236,
0
],
[
0,
-0.03534236,
0
],
[
-0.00383098,
0.03891778,
-0.03570253
],
[
0.00383098,
-0.03891778,
0.03570253
],
[
0.00383098,
0.03891778,
0.03570253
],
[
-0.00383098,
-0.03891778,
-0.03570253
],
[
-0.04014156,
0.02613221,
-0.01274549
],
[
0.04014156,
-0.02613221,
0.01274549
],
[
0.04014156,
0.02613221,
0.01274549
],
[
-0.04014156,
-0.02613221,
-0.01274549
],
[
-0.00102582,
0.02626898,
0.06890394
],
[
0.00102582,
-0.02626898,
-0.06890394
],
[
0.00102582,
0.02626898,
-0.06890394
],
[
-0.00102582,
-0.02626898,
0.06890394
],
[
0.05077239,
-0.05045955,
0.0559184
],
[
-0.05077239,
0.05045955,
-0.0559184
],
[
-0.05077239,
-0.05045955,
-0.0559184
],
[
0.05077239,
0.05045955,
0.0559184
],
[
0.06501565,
0.00468537,
0.00244865
],
[
-0.06501565,
-0.00468537,
-0.00244865
],
[
-0.06501565,
0.00468537,
-0.00244865
],
[
0.06501565,
-0.00468537,
0.00244865
],
[
-0.03619056,
0.03723402,
0.05639891
],
[
0.03619056,
-0.03723402,
-0.05639891
],
[
0.03619056,
0.03723402,
-0.05639891
],
[
-0.03619056,
-0.03723402,
0.05639891
]
] | 0
| 1.351325
|
pbe
| true
|
19becae54c821377483f89673af2e6ca_13_Mg2U2Mo8O32
|
[
"Mg",
"Mo",
"O",
"W"
] | 17
|
A12B2C2D
|
MgMo2O12W2
|
Mg1 Mo2 O12 W2
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.21323456,
0.01204239,
-0.02763977
],
[
0.01082641,
5.4923837,
-0.03787468
],
[
-0.0167786,
-0.05216672,
7.56863224
]
] |
mp-2224454
|
[
[
2.4819522370942346,
2.340838528838807,
5.6622036886890275
],
[
2.651567524658538,
5.355780108957841,
7.500642807547082
],
[
5.105473503343755,
2.731769278431335,
3.7150976773374604
],
[
2.5415829302465927,
5.376896163846446,
3.6845380923293316
],
[
0.0101158759129669,
2.686517480080329,
0.028693682279820002
],
[
3.742599574123996,
1.5801377024382859,
3.4011713458625623
],
[
4.167646028954035,
4.411760532245833,
0.28739784184492967
],
[
1.612569442000478,
3.8165939289156157,
4.220589071813787
],
[
1.101570942006562,
1.1498242666052663,
7.166821753084423
],
[
1.2308447049651403,
1.2539551326525264,
4.197636873089195
],
[
1.5873210901044292,
3.7102209297902924,
7.0153398965305565
],
[
4.165501258513324,
4.436508557762487,
3.424784146285426
],
[
3.6885394572272556,
1.6642271104061865,
0.2983835790174748
],
[
0.4764805554596765,
2.7542810698875195,
1.8339841660564353
],
[
2.07365350466843,
5.363940728441258,
1.8840686868628076
],
[
3.0444865524500258,
0.23410374253233562,
5.634472134992047
],
[
4.521206318090632,
2.8187204393633905,
5.676243939045303
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mg",
"Mo",
"Mo",
"W",
"W",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2022-04-30 15:38:49
|
[
0.058823529411764705,
0.11764705882352941,
0.7058823529411765,
0.11764705882352941
] |
[
[
-0.11568631,
-0.26507891,
-0.41386798
],
[
-0.26507903,
-0.07967183,
0.09106865
],
[
-0.41386795,
0.09106865,
-0.18346986
]
] | -121.720117
|
[
0.001,
0.979,
0.945,
0.11,
0.092,
-0.055,
-0.05,
-0.006,
-0.012,
0.004,
0.006,
-0.009,
-0.009,
-0.016,
-0.018,
0.008,
0.009
] |
[
[
0.00103743,
-0.00432423,
0.0092018
],
[
-0.00770034,
-0.01609846,
0.04247128
],
[
-0.00328811,
-0.03160941,
-0.01622988
],
[
-0.035609,
-0.0073964,
-0.0213715
],
[
0.01565978,
-0.00938198,
-0.01125821
],
[
0.0272029,
-0.00503397,
-0.00802324
],
[
0.02849565,
-0.00196939,
-0.0190314
],
[
-0.04951372,
-0.00427103,
-0.00194877
],
[
0.01214579,
-0.01629816,
-0.01476724
],
[
0.02322828,
0.02194818,
0.01723721
],
[
-0.01166341,
0.0312426,
0.02078162
],
[
-0.04431293,
0.02036196,
-0.00269159
],
[
-0.00467086,
0.00480659,
0.01861455
],
[
-0.002089,
-0.00503862,
-0.00005749
],
[
0.00406715,
0.00455357,
-0.00281481
],
[
0.02830721,
0.00081612,
-0.01059793
],
[
0.01870318,
0.01769262,
0.00048562
]
] | 1.979
| 2.549928
|
pbe
| true
|
5783ef543c78be05d79fb5c94ebf7797_1_Mg1Mo2W2O12
|
[
"Mg",
"Mo",
"O",
"Y"
] | 20
|
A12B5C2D
|
MgMo2O12Y5
|
Mg1 Mo2 O12 Y5
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.93236407,
-0.01270003,
0.00298358
],
[
-2.98041566,
6.19758442,
-1.9046379
],
[
0.00395382,
-0.00224248,
7.51658142
]
] |
mp-1233512
|
[
[
-0.026961096407969568,
5.942900834004721,
1.9877947712708532
],
[
-0.017173820242473527,
2.3764268920984986,
5.298218794962443
],
[
2.9636160668350433,
3.931358589720209,
-0.06507865203847896
],
[
2.949309381290244,
3.9247775521551516,
3.7562176923523802
],
[
0.005425897937523428,
2.5411258386334685,
1.8584575203144547
],
[
2.98358959540774,
1.803104283948083,
1.8771696001218734
],
[
1.3929895233679201,
6.178114647616139,
-1.8940309804020499
],
[
1.5673474952143753,
-0.006276861999989799,
0.012841703708321599
],
[
0.01791605348202481,
0.1601350458913956,
6.097147366269945
],
[
0.012280206997509499,
0.0027724347932231,
1.3972234408158846
],
[
-0.0270139782275332,
6.067672208264658,
-0.3246415716402955
],
[
2.9548722227795468,
0.0656731485209354,
6.022429573431781
],
[
1.4912575988064556,
4.345474160383751,
1.9289890404558219
],
[
4.364242713797745,
1.9477993021474265,
3.4990600212828746
],
[
1.5700244104470122,
1.9579747860525587,
3.495540532337047
],
[
1.6069838073802785,
2.0993890368412513,
0.31885045185031347
],
[
-1.5488903623581416,
4.038116909320178,
5.550892688490723
],
[
1.5236780185577576,
4.01935853345156,
5.560045548832522
],
[
4.354827867611185,
2.0967493362068184,
0.292974831311378
],
[
-1.5340167146499946,
4.329894694694329,
1.9194837151898039
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Y",
"Y",
"Mg",
"Mo",
"Mo",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-03-27 05:43:08
|
[
0.05,
0.1,
0.6,
0.25
] |
[
[
0.45096849,
0.01448936,
0.08931053
],
[
0.01448929,
-0.32360184,
-0.24534525
],
[
0.08931058,
-0.2453452,
-0.40125879
]
] | -163.913927
|
[
0.022,
0.02,
0.01,
0,
0.005,
0.002,
2.339,
2.167,
0.029,
0.035,
0.009,
0.017,
0.002,
0.002,
0.002,
0.025,
0.028,
0.026,
0.024,
0.002
] |
[
[
-0.0070976,
0.01368324,
0.00470635
],
[
-0.00223411,
0.01822717,
0.02993946
],
[
0.00474432,
-0.0031274,
0.02699756
],
[
0.00057204,
0.01125689,
-0.00467952
],
[
0.00220833,
0.01577071,
0.02103237
],
[
-0.00129306,
-0.01049528,
-0.01424415
],
[
-0.03368666,
-0.01589247,
-0.01750397
],
[
0.03809721,
-0.01362467,
-0.02626784
],
[
0.01116331,
-0.01058967,
0.00454621
],
[
0.01570234,
-0.01147175,
0.00156576
],
[
-0.0109567,
-0.01378809,
-0.00275265
],
[
-0.01601936,
0.02824044,
0.01913997
],
[
-0.00153093,
-0.00585172,
-0.00593528
],
[
0.01084493,
0.00418148,
0.00997554
],
[
0.00244667,
0.00883469,
-0.0040212
],
[
-0.00786757,
-0.00259296,
-0.01770074
],
[
0.01129242,
0.01202875,
-0.00224617
],
[
-0.0199573,
-0.00208454,
0.00417382
],
[
0.01585112,
-0.01068916,
-0.01655932
],
[
-0.01227941,
-0.01201565,
-0.01016622
]
] | 4.766
| 3.792501
|
pbe
| true
|
12e2e38366130c74da99152fd2900933_1_Y5Mg1Mo2O12
|
[
"Mg",
"N",
"O",
"Rb"
] | 20
|
A12B4C3D
|
Mg3N4O12Rb
|
Rb1 Mg3 N4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.25498632,
0.19940062,
0.27702192
],
[
-1.31357115,
6.11875357,
0.27702192
],
[
-1.31357115,
-1.67954823,
5.89024653
]
] |
agm004707931
|
[
[
0,
0,
0
],
[
2.807920651740391,
2.8953434615698135,
0.27702192
],
[
2.1334945182596092,
-0.8237893751688595,
3.3337284724895064
],
[
-1.31357115,
2.567051873599046,
2.833539977510493
],
[
5.2820749660257995,
-0.393132185178515,
3.222145185
],
[
-1.6542309460257991,
1.458309054251455,
5.794302640522137
],
[
1.8139220100000002,
5.892732070927059,
0.649987729477863
],
[
1.8139220100000004,
2.31930298,
3.222145185
],
[
1.81392201,
1.242469485033848,
3.9972508977356003
],
[
4.858224621926318,
3.0750730080937356,
0.9643365590780396
],
[
-1.230380601926318,
4.7002456785296785,
3.222145185
],
[
1.8139220100000004,
-0.817409746623414,
5.47995381092196
],
[
2.3241807568506703,
-0.24627496233744808,
1.3818063667000213
],
[
0.7876151710286833,
2.5902626297669475,
0.20508100059171477
],
[
-0.7990153628593077,
0.6131619933417899,
2.5214010378646234
],
[
1.3036632631493303,
3.250088057594402,
6.239209369408285
],
[
4.426859382859308,
2.442235776559912,
5.0624840032999785
],
[
2.8402288489713174,
5.2663443850743965,
3.922889332135376
],
[
2.859031112121731,
2.578758834479514,
2.4470394722643993
],
[
0.7688129078782691,
3.136680620486638,
3.222145185
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Rb",
"Mg",
"Mg",
"Mg",
"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,
0.6,
0.05
] |
[
[
0.9426285,
0.18731964,
0.26023814
],
[
0.18731964,
1.0356355,
0.33274367
],
[
0.26023814,
0.33274367,
1.258398
]
] | -117.085749
|
[
0.006,
0.01,
0.01,
0.01,
0.304,
0.304,
0.304,
0.414,
0.089,
0.051,
0.051,
0.051,
0.092,
0.092,
0.092,
0.092,
0.092,
0.092,
0.089,
0.089
] |
[
[
0,
0,
0
],
[
0.00224227,
-0.00175368,
0
],
[
-0.00224227,
-0.00055666,
0.00166298
],
[
0,
0.00231034,
-0.00166298
],
[
-0.00132315,
0.00103483,
0
],
[
0.00132315,
0.00032848,
-0.00098132
],
[
0,
-0.00136331,
0.00098132
],
[
0,
0,
0
],
[
0,
-0.0011598,
0.00083483
],
[
0.00290762,
0.00072184,
-0.00215644
],
[
-0.00290762,
0.00227404,
0
],
[
0,
-0.00299588,
0.00215644
],
[
0.00266029,
0.00284397,
-0.00348609
],
[
-0.00472554,
0.0015679,
0.00159031
],
[
0.0021192,
-0.00434288,
0.00199162
],
[
-0.00266029,
0.00420855,
-0.00159031
],
[
-0.0021192,
-0.00326715,
0.00348609
],
[
0.00472554,
-0.00101038,
-0.00199162
],
[
0.00112563,
0.00027945,
-0.00083483
],
[
-0.00112563,
0.00088035,
0
]
] | 3.010148
| 8.485642
|
pbe
| true
|
3f8c428351f908e20456af14ace98a81_155_Rb1Mg3N4O12
|
[
"Mg",
"N",
"O",
"Se"
] | 38
|
A14B2C2D
|
MgN2O14Se2
|
Mg2 N4 O28 Se4
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.85951253,
0,
-3.7784471
],
[
0,
9.08429865,
0
],
[
-2.00249681,
0,
12.78734592
]
] |
mp-1180913
|
[
[
2.42850786,
4.542149325,
4.504449409999999
],
[
3.429756265,
0,
-1.88922355
],
[
4.912104656699812,
3.219687196561531,
-2.000153673772814
],
[
0.9461594683001879,
7.7618365215615315,
4.615379533772813
],
[
-0.055088936699812185,
5.864611453438467,
11.009052493772813
],
[
3.910856251699812,
1.3224621284384686,
4.3935192862271855
],
[
0.024476336321155756,
1.738497298043289,
8.96724339553019
],
[
3.8312909786788443,
6.280646623043289,
6.43532838446981
],
[
4.832539383678844,
7.34580135195671,
0.041655424469809965
],
[
1.0257247413211559,
2.8036520269567107,
2.57357043553019
],
[
4.087993858278413,
1.8517533387015284,
-1.5176872859351294
],
[
1.7702702667215875,
6.393902663701527,
4.132913145935129
],
[
0.7690218617215878,
7.2325453112984714,
10.526586105935129
],
[
3.0867454532784127,
2.6903959862984714,
4.875985674064871
],
[
4.732712178698712,
4.447898000489507,
-0.9468226441872749
],
[
1.1255519463012877,
8.990047325489506,
3.562048504187276
],
[
0.12430354130128807,
4.636400649510493,
9.955721464187274
],
[
3.731463773698712,
0.09425132451049349,
5.446850315812727
],
[
0.016559522129008797,
2.3434132960218954,
1.9502093943067618
],
[
5.841704602870991,
6.885562621021895,
0.6650164656932382
],
[
4.840456197870992,
6.740885353978103,
7.058689425693237
],
[
-0.9846888828709912,
2.1987360289781037,
8.343882354306762
],
[
2.980984820416309,
3.480119322293218,
9.182888728596318
],
[
0.8747824945836913,
8.022268647293217,
6.219683051403684
],
[
1.8760308995836912,
5.604179327706781,
-0.1739899085963167
],
[
3.9822332254163086,
1.0620300027067815,
2.789215768596316
],
[
3.977371146028635,
5.224616254536913,
5.786165878312925
],
[
-0.12160383102863448,
0.6824669295369135,
9.616405901687074
],
[
0.8796445739713654,
3.8596823954630866,
3.2227329416870747
],
[
4.978619551028634,
8.401831720463086,
-0.6075070816870749
],
[
0.9710482390887096,
3.7875199064920135,
7.15999360336039
],
[
2.8847190759112915,
8.329669231492014,
8.24257817663961
],
[
3.885967480911291,
5.296778743507985,
1.84890521663961
],
[
1.9722966440887097,
0.7546294185079859,
0.76632064336039
],
[
4.025435660117323,
4.64208387758892,
2.8823144063478545
],
[
1.8328284648826763,
0.09993455258891999,
-0.26708854634785406
],
[
0.8315800598826764,
4.44221477241108,
6.126584413652146
],
[
3.0241872551173237,
-0.09993455258891999,
9.275987366347854
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Mg",
"Mg",
"Se",
"Se",
"Se",
"Se",
"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"
] |
2019-01-11 10:02:12
|
[
0.05263157894736842,
0.10526315789473684,
0.7368421052631579,
0.10526315789473684
] |
[
[
-0.24285718,
0,
-0.81337039
],
[
0,
-0.0030489,
0
],
[
-0.81337033,
0,
0.9977587
]
] | -205.111817
|
[
0.007,
0.007,
0.001,
0.001,
0.001,
0.001,
0.002,
0.002,
0.002,
0.002,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.004,
0.008,
0.008,
0.008,
0.008,
0.005,
0.005,
0.005,
0.005,
0.006,
0.006,
0.006,
0.006,
0.894,
0.894,
0.894,
0.894,
0.704,
0.704,
0.704,
0.704
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.07822695,
0.01871567,
0.01588357
],
[
-0.07822695,
0.01871567,
-0.01588357
],
[
-0.07822695,
-0.01871567,
-0.01588357
],
[
0.07822695,
-0.01871567,
0.01588357
],
[
-0.09334187,
-0.11324745,
0.06213395
],
[
0.09334187,
-0.11324745,
-0.06213395
],
[
0.09334187,
0.11324745,
-0.06213395
],
[
-0.09334187,
0.11324745,
0.06213395
],
[
-0.05168159,
-0.04355163,
0.03648051
],
[
0.05168159,
-0.04355163,
-0.03648051
],
[
0.05168159,
0.04355163,
-0.03648051
],
[
-0.05168159,
0.04355163,
0.03648051
],
[
-0.0236994,
0.00485878,
-0.03213697
],
[
0.0236994,
0.00485878,
0.03213697
],
[
0.0236994,
-0.00485878,
0.03213697
],
[
-0.0236994,
-0.00485878,
-0.03213697
],
[
-0.05920516,
-0.04684515,
-0.04787681
],
[
0.05920516,
-0.04684515,
0.04787681
],
[
0.05920516,
0.04684515,
0.04787681
],
[
-0.05920516,
0.04684515,
-0.04787681
],
[
0.03454878,
-0.02623501,
-0.03135574
],
[
-0.03454878,
-0.02623501,
0.03135574
],
[
-0.03454878,
0.02623501,
0.03135574
],
[
0.03454878,
0.02623501,
-0.03135574
],
[
-0.09277774,
0.01691136,
-0.05122722
],
[
0.09277774,
0.01691136,
0.05122722
],
[
0.09277774,
-0.01691136,
0.05122722
],
[
-0.09277774,
-0.01691136,
-0.05122722
],
[
0.03701542,
-0.05783757,
0.20857079
],
[
-0.03701542,
-0.05783757,
-0.20857079
],
[
-0.03701542,
0.05783757,
-0.20857079
],
[
0.03701542,
0.05783757,
0.20857079
],
[
0.01377326,
-0.0613924,
0.13898739
],
[
-0.01377326,
-0.0613924,
-0.13898739
],
[
-0.01377326,
0.0613924,
-0.13898739
],
[
0.01377326,
0.0613924,
0.13898739
]
] | 6.526
| -2.13245
|
pbe
| true
|
33c7e4153ceff1282b3651e6bf1f65ac_14_Mg2Se4N4O28
|
[
"Bi",
"Fe",
"Ti"
] | 5
|
A3BC
|
BiFeTi3
|
Ti3 Fe1 Bi1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.55145725,
0,
0
],
[
0,
4.55145725,
0
],
[
0,
0,
4.55145725
]
] |
agm002612166
|
[
[
0,
2.275728625,
0
],
[
0,
0,
2.275728625
],
[
2.275728625,
0,
0
],
[
2.275728625,
2.275728625,
2.275728625
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Ti",
"Ti",
"Ti",
"Bi",
"Fe"
] |
2023-11-16 06:57:59
|
[
0.2,
0.2,
0.6
] |
[
[
1.5269974,
0,
0
],
[
0,
1.5269974,
0
],
[
0,
0,
1.5269974
]
] | -35.843061
|
[
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 5.355223
|
pbe
| true
|
e105e17cdef15dbfb61e59533585dc0d_221_Ti3Fe1Bi1
|
[
"Mg",
"N",
"O",
"Ti"
] | 17
|
A6B6C4D
|
MgN4O6Ti6
|
Mg1 N4 O6 Ti6
| 4
|
[
1,
1,
1
] | 3
|
[
[
0.00015908,
3.80442563,
0.00011743
],
[
-5.0438894,
1.90202495,
0.12909244
],
[
-0.26135741,
0.00028992,
10.11737118
]
] |
mp-2229395
|
[
[
-0.0910763576579275,
1.9017502000736097,
2.7485529230410264
],
[
-3.8861460086697415,
1.901923920144725,
9.652422827649541
],
[
-3.922479981335019,
1.9010329494122957,
5.630047067779294
],
[
-3.0294147434886702,
1.900577077292617,
2.4859967447944475
],
[
-2.17514505585092,
3.8035721812522905,
7.617250669442179
],
[
-1.285414033810684,
3.8034307758242676,
0.38108511138352563
],
[
-1.6055157947775298,
3.8032407380872577,
4.6300989646780915
],
[
-4.830240697783045,
1.9011023420262734,
3.909033657573068
],
[
-3.273485581673184,
3.803262871137026,
5.815505750815258
],
[
-1.6772192742487881,
1.9008761249256603,
1.047360717753064
],
[
-0.6393733770416304,
3.803627952599551,
8.829443179005754
],
[
-4.543006244737955,
1.9002152223884878,
1.3070292544612327
],
[
-3.3657748218232943,
3.8036909975014797,
9.423953270032447
],
[
-2.9996855326187393,
3.802732038753684,
2.771273146981603
],
[
-2.775035230661167,
1.9012165225940951,
7.715391219747986
],
[
-1.8830828951981677,
1.9011813276362917,
4.214080211632581
],
[
-0.6483326156145824,
3.8023892746726315,
6.263516938581269
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Mg",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"N",
"N",
"N",
"N",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2022-05-01 02:25:47
|
[
0.058823529411764705,
0.23529411764705882,
0.35294117647058826,
0.35294117647058826
] |
[
[
-1.10559833,
-0.00371931,
0.00244801
],
[
-0.00371923,
-1.11875912,
0.01021873
],
[
0.00244785,
0.0102187,
-0.86710774
]
] | -149.25997
|
[
0,
0,
0.001,
-0.003,
0.003,
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00430833,
-0.00023435,
0.03108074
],
[
0.00222618,
-0.00016862,
-0.0097133
],
[
-0.00102768,
0.00012954,
0.01812821
],
[
0.01357865,
0.00013649,
-0.01132836
],
[
0.00612763,
0.00020152,
0.00570741
],
[
0.01615714,
-0.00014749,
-0.01410539
],
[
-0.0227638,
0.00048545,
-0.01804527
],
[
0.0018967,
0.00129811,
0.00890832
],
[
0.00565176,
-0.00080023,
-0.00371583
],
[
0.01195483,
0.00038199,
0.01222745
],
[
0.00157279,
-0.00154693,
0.01456249
],
[
-0.00125119,
-0.00154903,
-0.00140243
],
[
0.00567277,
0.00021268,
-0.02569497
],
[
-0.00307402,
0.00085184,
0.00686635
],
[
-0.01364124,
-0.00070599,
0.00209304
],
[
-0.01647612,
0.00006193,
-0.00525695
],
[
-0.01091275,
0.00139311,
-0.0103115
]
] | 0
| 6.012846
|
pbe
| true
|
ae41c1187996452135ba26ba4370e524_8_Mg1Ti6N4O6
|
[
"Cd",
"Os",
"Tl"
] | 4
|
A2BC
|
Cd2OsTl
|
Cd2 Os1 Tl1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.393726,
3.393726
],
[
3.393726,
0,
3.393726
],
[
3.393726,
3.393726,
0
]
] |
oqmd-3330474
|
[
[
0,
0,
0
],
[
5.09059,
5.09059,
5.09059
],
[
1.6968599999999998,
1.6968599999999998,
1.6968599999999998
],
[
3.3937199999999996,
3.3937199999999996,
3.3937199999999996
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"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"]}]
|
[
"Cd",
"Cd",
"Os",
"Tl"
] |
2024-11-01 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
16.32291,
0,
0
],
[
0,
16.32291,
0
],
[
0,
0,
16.32291
]
] | -12.4724
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.014208
| null |
pbe
| true
|
308b29e31b29d6668bd4aef6f6f4e094_216_Tl1Cd2Os1
|
[
"Mg",
"N",
"P",
"Sb"
] | 20
|
A6B2CD
|
MgN6P2Sb
|
Mg2 Sb2 P4 N12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.37517973,
0.04111726,
0.04267043
],
[
1.77059059,
6.56297235,
0.27413441
],
[
1.77059059,
0.03071386,
6.56862332
]
] |
agm004980596
|
[
[
3.1143855225,
5.96557884719294,
0.8703559753616695
],
[
5.801975387500001,
0.6692246228070605,
6.015072184638331
],
[
3.1143855225,
1.7993350185632577,
4.884951481006682
],
[
5.801975387500001,
4.835468451436743,
2.0004766789933184
],
[
4.22768289126269,
5.242109183089034,
4.358300432939215
],
[
2.0010881537373097,
2.4532179047474756,
1.464060891944695
],
[
4.68867801873731,
1.3926942869109658,
2.527127727060785
],
[
6.91527275626269,
4.181585565252524,
5.421367268055305
],
[
4.039103205142055,
6.45534235918366,
5.3976364833163455
],
[
2.189667839857945,
1.4595598695679555,
0.2131420801814922
],
[
4.877257704857945,
0.1794611108163402,
1.487791676683655
],
[
6.726693070142055,
5.1752436004320455,
6.672286079818508
],
[
4.0175868053820665,
5.516986150951591,
2.760987471307387
],
[
2.2111842396179338,
4.059620799746165,
1.2485712445685577
],
[
4.898774104617934,
1.117817319048409,
4.124440688692614
],
[
6.705176670382067,
2.575182670253835,
5.6368569154314425
],
[
3.1420358513057023,
4.047139064570662,
4.804506498162613
],
[
3.0867351936942984,
1.9630312522114934,
2.6416730854829833
],
[
5.774325058694298,
2.5876644054293374,
2.0809216618373876
],
[
5.829625716305703,
4.671772217788507,
4.243755074517018
]
] |
[{"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"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Mg",
"Mg",
"Sb",
"Sb",
"P",
"P",
"P",
"P",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] |
2023-11-16 06:57:59
|
[
0.1,
0.6,
0.2,
0.1
] |
[
[
1.2855046,
0.22074243,
0.22908083
],
[
0.2207423,
1.3007364,
-0.09793012
],
[
0.22908068,
-0.09793012,
1.2934726
]
] | -135.659745
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00284935,
-0.00274564
],
[
0,
-0.00284935,
0.00274564
],
[
0,
0.00151339,
-0.0014583
],
[
0,
-0.00151339,
0.0014583
],
[
0.00356889,
0.00057382,
0.00144098
],
[
-0.00356889,
-0.00141873,
-0.00062683
],
[
-0.00356889,
-0.00057382,
-0.00144098
],
[
0.00356889,
0.00141873,
0.00062683
],
[
-0.00175453,
0.00192922,
0.00278557
],
[
0.00175453,
-0.00271216,
-0.00203114
],
[
0.00175453,
-0.00192922,
-0.00278557
],
[
-0.00175453,
0.00271216,
0.00203114
],
[
0.0032262,
-0.00006647,
0.00048831
],
[
-0.0032262,
-0.00049043,
0.00004833
],
[
-0.0032262,
0.00006647,
-0.00048831
],
[
0.0032262,
0.00049043,
-0.00004833
],
[
0.00121927,
-0.00181023,
0.00150707
],
[
-0.00121927,
-0.00157312,
0.00175313
],
[
-0.00121927,
0.00181023,
-0.00150707
],
[
0.00121927,
0.00157312,
-0.00175313
]
] | -0.000032
| 4.745893
|
pbe
| true
|
78ab2750797f436ea9adbc766f7f57e4_15_Mg2Sb2P4N12
|
[
"Nb",
"Pd",
"Ti"
] | 4
|
A2BC
|
Nb2PdTi
|
Ti1 Nb2 Pd1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.5609652,
0,
0
],
[
0,
3.87683605,
0
],
[
0,
0,
3.87683605
]
] |
agm001228978
|
[
[
0,
0,
1.938418025
],
[
0,
1.938418025,
0
],
[
2.2804826,
1.938418025,
1.938418025
],
[
2.2804826,
0,
0
]
] |
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Nb",
"Nb",
"Pd",
"Ti"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
5.0747957,
0,
0
],
[
0,
5.673335,
0
],
[
0,
0,
5.673335
]
] | -33.814483
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000037
| 4.095151
|
pbe
| true
|
4ca167cf23a8da9021ea4f97b84772a6_123_Ti1Nb2Pd1
|
[
"Mg",
"Na",
"O",
"P"
] | 52
|
A16B5C3D2
|
Mg2Na3O16P5
|
Mg4 Na6 O32 P10
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.24041789,
0,
-0.01752474
],
[
0,
6.94319065,
0
],
[
-0.01373263,
0,
18.84087164
]
] |
mp-555005
|
[
[
1.321510709085678,
2.4431334047391813,
0.6052754432601034
],
[
2.6099094725,
6.7055684901282495,
14.12189136
],
[
3.905174550914322,
4.50005724526082,
18.218071456739896
],
[
1.314644394085678,
4.50005724526082,
10.025711263260103
],
[
2.6167757875,
0.2376221598717505,
4.7014555399999995
],
[
3.9120408659143218,
2.4431334047391813,
8.797635636739896
],
[
1.4064826543915512,
5.708259555403476,
1.728263414791295
],
[
3.827068920608449,
5.708259555403476,
7.674647665208704
],
[
3.8202026056084493,
1.2349310945965235,
17.095083485208704
],
[
1.399616339391551,
1.2349310945965235,
11.148699234791295
],
[
-0.0102994725,
1.8012978484306243,
14.130653729999999
],
[
-0.0034331575,
5.141892801569376,
4.71021791
],
[
3.969600419294294,
3.649468204892708,
2.436396222828155
],
[
1.2639511557057055,
3.649468204892708,
6.966514857171845
],
[
1.1903763475332185,
0.849151938767374,
7.853571814798869
],
[
1.2570848407057056,
3.2937224451072917,
16.386950677171846
],
[
1.1835100325332186,
6.094038711232626,
17.27400763479887
],
[
4.036308912466782,
6.094038711232626,
10.96977508520113
],
[
3.962734104294294,
3.2937224451072917,
11.856832042828154
],
[
4.043175227466782,
0.849151938767374,
1.5493392652011313
],
[
5.047341055550045,
4.1754809263732895,
1.5096129272438894
],
[
0.17934420444995547,
2.7677097236267105,
17.31373397275611
],
[
5.040474740550045,
2.7677097236267105,
10.93004874724389
],
[
1.1131494888040645,
2.079967734833736,
6.708829948692795
],
[
0.18621051944995548,
4.1754809263732895,
7.89329815275611
],
[
0.9965376196079617,
2.8060350945361128,
14.876952432378706
],
[
2.5463638139043923,
3.953086919394652,
2.0510415578722725
],
[
2.104528617539808,
0.151320730208978,
16.59042581271082
],
[
4.38745655793078,
5.909339980611903,
5.660388441883202
],
[
3.4521381518382652,
5.435750223200297,
9.713523790709008
],
[
3.1152903274601917,
0.151320730208978,
11.65335690728918
],
[
2.1113949325398083,
6.791869919791022,
7.16998999271082
],
[
4.978394830065745,
0.43800104509690096,
8.00473244283391
],
[
4.38059024293078,
1.033850669388097,
15.080824261883203
],
[
1.7676807931617347,
5.435750223200297,
18.53025892929099
],
[
2.687187761095607,
3.953086919394652,
7.3518695221277275
],
[
4.230147640392038,
4.137155555463887,
3.946394467621293
],
[
0.25515674493425444,
0.43800104509690096,
1.39817863716609
],
[
0.24829042993425443,
6.505189604903099,
10.81861445716609
],
[
4.223281325392038,
2.8060350945361128,
13.366830287621292
],
[
3.459004466838265,
1.507440426799703,
0.29308797070900783
],
[
0.8460950170692201,
5.909339980611903,
3.742522638116797
],
[
1.1062831738040646,
4.863222915166264,
16.129265768692793
],
[
3.1221566424601916,
6.791869919791022,
2.2329210872891796
],
[
4.971528515065745,
6.505189604903099,
17.42516826283391
],
[
2.6803214460956073,
2.9901037306053486,
16.772305342127726
],
[
4.113535771195935,
4.863222915166264,
12.114516951307206
],
[
2.539497498904392,
2.9901037306053486,
11.471477377872274
],
[
1.7745471081617348,
1.507440426799703,
9.109823109290993
],
[
4.120402086195935,
2.079967734833736,
2.694081131307205
],
[
1.0034039346079617,
4.137155555463887,
5.456516612378707
],
[
0.8392287020692201,
1.033850669388097,
13.162958458116796
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Mg",
"Mg",
"Mg",
"Mg",
"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"
] |
2014-03-07 10:02:31
|
[
0.07692307692307693,
0.11538461538461539,
0.6153846153846154,
0.19230769230769232
] |
[] | -350.228867
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 1.009349
|
pbe
| true
|
7a2bdbbabc45e5e5082cef1b5b0673f2_13_Na6Mg4P10O32
|
[
"Mg",
"Na",
"O",
"P"
] | 80
|
A12B4C3D
|
Mg4NaO12P3
|
Mg16 Na4 O48 P12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.39378726,
0,
0
],
[
0,
9.92278839,
0
],
[
0,
0,
15.52961255
]
] |
mp-560981
|
[
[
1.598446815,
2.4761478959347203,
3.3138508218738325
],
[
4.795340445,
2.4852462990652793,
11.078657096873833
],
[
4.795340445,
7.446640494065279,
12.215761728126166
],
[
1.598446815,
7.43754209093472,
4.450955453126167
],
[
3.192375524170594,
2.4521029951080724,
14.676386906719783
],
[
3.201411735829406,
2.509291199891927,
6.911580631719782
],
[
0.0045181058294064,
7.413497190108072,
8.618031918280217
],
[
1.598446815,
0.4481540055805668,
9.783308819659506
],
[
4.795340445,
0.6580864704324407,
1.993485115322085
],
[
1.598446815,
4.303307724567559,
9.758291390322084
],
[
1.598446815,
5.409548200580566,
13.511110005340493
],
[
0.0045181058294064,
2.4521029951080724,
14.676386906719783
],
[
6.389269154170593,
2.509291199891927,
6.911580631719782
],
[
6.389269154170593,
7.470685394891927,
0.8532256432802174
],
[
4.795340445,
9.474634384419431,
5.746303730340492
],
[
4.795340445,
5.61948066543244,
5.771321159677915
],
[
4.795340445,
4.513240189419433,
2.0185025446595075
],
[
1.598446815,
9.264701919567559,
13.536127434677915
],
[
3.201411735829406,
7.470685394891927,
0.8532256432802174
],
[
3.192375524170594,
7.413497190108072,
8.618031918280217
],
[
4.795340445,
7.887285429531713,
3.53122579706183
],
[
1.598446815,
6.996897155468286,
11.296032072061829
],
[
4.795340445,
4.525906728027151,
8.640137855856766
],
[
4.795340445,
2.925891234531713,
4.23358047793817
],
[
1.598446815,
4.672441108664941,
0.9550825084421615
],
[
1.598446815,
9.63383530366494,
6.8097237665578385
],
[
1.598446815,
0.43548746697284785,
0.8753315808567659
],
[
1.598446815,
2.0355029604682864,
11.99838675293817
],
[
1.598446815,
5.396881661972847,
6.889474694143233
],
[
4.795340445,
9.487300923027151,
14.654280969143233
],
[
4.795340445,
5.250347281335058,
14.574530041557837
],
[
4.795340445,
0.2889530863350585,
8.719888783442162
],
[
3.5486200870721913,
0.6208530923287598,
9.52021295686693
],
[
3.518052732877456,
2.4164375167978953,
4.951492879963226
],
[
1.598446815,
3.836961278752766,
7.060831855534695
],
[
4.795340445,
8.88231942995608,
0.6016008840938225
],
[
3.518052732877456,
7.377831711797896,
2.8133133950367744
],
[
4.795340445,
2.5052858663583035,
2.745750728565121
],
[
6.047403323686519,
4.01129077886132,
9.340720607941149
],
[
4.795340445,
6.085827111247233,
8.468780694465304
],
[
1.598446815,
3.824707627369955,
15.126546425740765
],
[
1.598446815,
8.798355473752766,
0.7039744194653049
],
[
4.795340445,
7.4666800613583035,
5.019055546434879
],
[
1.598446815,
6.001863155043918,
8.366407159093823
],
[
3.5486200870721913,
5.58224728732876,
13.77420586813307
],
[
1.598446815,
1.2244583938780218,
7.27288126069092
],
[
0.3211591028774562,
2.5449566782021042,
12.716299154963226
],
[
6.072628157122543,
7.377831711797896,
2.8133133950367744
],
[
3.543277566313481,
4.01129077886132,
9.340720607941149
],
[
3.543277566313481,
8.97268497386132,
13.95369821705885
],
[
1.598446815,
0.470093092255089,
11.898377911669677
],
[
0.3463839363134808,
5.911497611138679,
6.188891942058849
],
[
6.047403323686519,
8.97268497386132,
13.95369821705885
],
[
2.875734527122544,
7.506350873202103,
10.578119670036774
],
[
4.795340445,
8.698329996121977,
8.256731289309078
],
[
2.850509693686519,
0.9501034161386794,
1.575914332941151
],
[
4.795340445,
3.7369358011219775,
15.037687535690921
],
[
0.3211591028774562,
7.506350873202103,
10.578119670036774
],
[
0.35172645707219163,
9.301935297671239,
6.009399593133071
],
[
1.598446815,
7.417502523641695,
12.783861821434877
],
[
1.598446815,
8.786101822369954,
8.167872399259235
],
[
1.598446815,
2.456108328641696,
10.510557003565122
],
[
2.875734527122544,
2.5449566782021042,
12.716299154963226
],
[
2.8451671729278085,
4.3405411026712395,
1.7554066818669296
],
[
0.35172645707219163,
4.3405411026712395,
1.7554066818669296
],
[
1.598446815,
5.431487287255089,
11.396040913330323
],
[
0.3463839363134808,
0.9501034161386794,
1.575914332941151
],
[
2.8451671729278085,
9.301935297671239,
6.009399593133071
],
[
4.795340445,
1.1366865676300444,
7.361740150740766
],
[
4.795340445,
4.49130110274491,
4.133571636669676
],
[
6.072628157122543,
2.4164375167978953,
4.951492879963226
],
[
4.795340445,
1.1244329162472335,
14.825638130534696
],
[
4.795340445,
9.45269529774491,
3.631234638330324
],
[
1.598446815,
6.185852588878022,
0.49192501430907903
],
[
2.850509693686519,
5.911497611138679,
6.188891942058849
],
[
6.042060802927808,
5.58224728732876,
13.77420586813307
],
[
4.795340445,
6.098080762630045,
0.403066124259234
],
[
6.042060802927808,
0.6208530923287598,
9.52021295686693
],
[
4.795340445,
3.920925234956081,
7.163205390906177
],
[
1.598446815,
1.0404689600439188,
14.928011665906176
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"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"
] |
2014-03-07 04:33:52
|
[
0.2,
0.05,
0.6,
0.15
] |
[] | -539.309769
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 2.619839
|
pbe
| true
|
992c763e28062daac8029b07b37cc2ef_62_Na4Mg16P12O48
|
[
"Mg",
"Na",
"O",
"P"
] | 224
|
A9B3CD
|
MgNaO9P3
|
Mg16 Na16 O144 P48
| 4
|
[
1,
1,
1
] | 3
|
[
[
0,
-14.39722401,
0
],
[
-14.51920557,
0,
0
],
[
0,
0,
-14.45220499
]
] |
mp-1197474
|
[
[
-7.259602785,
-7.198612005,
0
],
[
0,
0,
0
],
[
-7.259602785,
0,
-7.226102495
],
[
0,
-7.198612005,
-7.226102495
],
[
0,
-7.198612005,
0
],
[
-7.259602785,
0,
0
],
[
0,
0,
-7.226102495
],
[
-7.259602785,
-7.198612005,
-7.226102495
],
[
-3.661403895343662,
-10.821876859891761,
-10.9171959384901
],
[
-10.921006680343663,
-10.773959155108239,
-3.5350090515099
],
[
-10.857801674656338,
-3.623264854891761,
-10.761111546509902
],
[
-3.598198889656338,
-3.5753471501082386,
-3.6910934434901
],
[
-10.857801674656338,
-3.5753471501082386,
-3.5350090515099
],
[
-3.598198889656338,
-3.623264854891761,
-10.9171959384901
],
[
-3.661403895343662,
-10.773959155108239,
-3.6910934434901
],
[
-10.921006680343663,
-10.821876859891761,
-10.761111546509902
],
[
-5.415465200069858,
-12.709097808793304,
-9.103382645851843
],
[
-12.675067985069859,
-8.886738206206697,
-5.348822344148157
],
[
-9.103740369930142,
-5.510485803793304,
-12.574924839148158
],
[
-1.8441375849301418,
-1.688126201206696,
-1.8772801508518424
],
[
-9.103740369930142,
-1.688126201206696,
-5.348822344148157
],
[
-1.8441375849301418,
-5.510485803793304,
-9.103382645851843
],
[
-5.415465200069858,
-8.886738206206697,
-1.8772801508518424
],
[
-12.675067985069859,
-12.709097808793304,
-12.574924839148158
],
[
-1.7368734691724301,
-9.113513344727648,
-12.769075471939718
],
[
-8.99647625417243,
-12.482322670272351,
-1.6831295180602823
],
[
-12.78233210082757,
-1.914901339727649,
-8.909232013060281
],
[
-5.52272931582757,
-5.283710665272351,
-5.542972976939717
],
[
-12.78233210082757,
-5.283710665272351,
-1.6831295180602823
],
[
-5.52272931582757,
-1.914901339727649,
-12.769075471939718
],
[
-1.7368734691724301,
-12.482322670272351,
-5.542972976939717
],
[
-8.99647625417243,
-9.113513344727648,
-8.909232013060281
],
[
-6.882550050943333,
-10.868521994045041,
-14.11112081238381
],
[
-14.142152835943333,
-10.72731402095496,
-0.34108417761619164
],
[
-7.636655519056667,
-3.66990998904504,
-7.567186672616191
],
[
-0.37705273405666684,
-3.52870201595496,
-6.885018317383809
],
[
-7.636655519056667,
-3.52870201595496,
-0.34108417761619164
],
[
-0.37705273405666684,
-3.66990998904504,
-14.11112081238381
],
[
-6.882550050943333,
-10.72731402095496,
-6.885018317383809
],
[
-14.142152835943333,
-10.868521994045041,
-7.567186672616191
],
[
-3.9594370146220492,
-11.141114282366457,
-0.013303688259444701
],
[
-11.21903979962205,
-10.454721732633542,
-14.438901301740556
],
[
-10.55976855537795,
-3.9425022773664566,
-7.2127988067405555
],
[
-3.3001657703779506,
-3.256109727633543,
-7.239406183259446
],
[
-10.55976855537795,
-3.256109727633543,
-14.438901301740556
],
[
-3.3001657703779506,
-3.9425022773664566,
-0.013303688259444701
],
[
-3.9594370146220492,
-10.454721732633542,
-7.239406183259446
],
[
-11.21903979962205,
-11.141114282366457,
-7.2127988067405555
],
[
-3.4731112875250054,
-14.09002813774279,
-14.151418762689724
],
[
-10.732714072525006,
-7.505807877257212,
-0.3007862273102752
],
[
-11.046094282474995,
-6.891416132742788,
-7.526888722310276
],
[
-3.786491497474995,
-0.3071958722572116,
-6.925316267689724
],
[
-11.046094282474995,
-0.3071958722572116,
-0.3007862273102752
],
[
-3.786491497474995,
-6.891416132742788,
-14.151418762689724
],
[
-3.4731112875250054,
-7.505807877257212,
-6.925316267689724
],
[
-10.732714072525006,
-14.09002813774279,
-7.526888722310276
],
[
-3.299979779354599,
-14.396622637953103,
-11.24605615208165
],
[
-10.5595825643546,
-7.199213377046899,
-3.2061488379183505
],
[
-11.219225790645401,
-7.198010632953102,
-10.43225133291835
],
[
-3.959623005645401,
-0.0006013720468977,
-4.01995365708165
],
[
-11.219225790645401,
-0.0006013720468977,
-3.2061488379183505
],
[
-3.959623005645401,
-7.198010632953102,
-11.24605615208165
],
[
-3.299979779354599,
-7.199213377046899,
-4.01995365708165
],
[
-10.5595825643546,
-14.396622637953103,
-10.43225133291835
],
[
-0.3616967866696677,
-14.125911634893074,
-10.634795083757853
],
[
-7.621299571669668,
-7.469924380106927,
-3.8174099062421467
],
[
-14.157508783330334,
-6.9272996298930725,
-11.043512401242149
],
[
-6.897905998330333,
-0.27131237510692774,
-3.4086925887578534
],
[
-14.157508783330334,
-0.27131237510692774,
-3.8174099062421467
],
[
-6.897905998330333,
-6.9272996298930725,
-10.634795083757853
],
[
-0.3616967866696677,
-7.469924380106927,
-3.4086925887578534
],
[
-7.621299571669668,
-14.125911634893074,
-11.043512401242149
],
[
-0.18073623247180562,
-11.205953476445654,
-10.488175296303556
],
[
-7.440339017471805,
-10.389882538554348,
-3.964029693696445
],
[
-14.338469337528196,
-4.007341471445653,
-11.190132188696445
],
[
-7.078866552528195,
-3.191270533554347,
-3.2620728013035545
],
[
-14.338469337528196,
-3.191270533554347,
-3.964029693696445
],
[
-7.078866552528195,
-4.007341471445653,
-10.488175296303556
],
[
-0.18073623247180562,
-10.389882538554348,
-3.2620728013035545
],
[
-7.440339017471805,
-11.205953476445654,
-11.190132188696445
],
[
-0.15423781115422142,
-10.487074310595375,
-9.042463566855945
],
[
-7.413840596154222,
-11.108761704404625,
-5.409741423144055
],
[
-14.36496775884578,
-3.288462305595375,
-12.635843918144056
],
[
-7.105364973845779,
-3.9101496994046254,
-1.8163610718559446
],
[
-14.36496775884578,
-3.9101496994046254,
-5.409741423144055
],
[
-7.105364973845779,
-3.288462305595375,
-9.042463566855945
],
[
-0.15423781115422142,
-11.108761704404625,
-1.8163610718559446
],
[
-7.413840596154222,
-10.487074310595375,
-12.635843918144056
],
[
-6.838185311595697,
-11.999846354582994,
-7.675588760150835
],
[
-14.097788096595698,
-9.595989660417006,
-6.776616229849165
],
[
-7.6810202584043035,
-4.801234349582994,
-14.002718724849165
],
[
-0.42141747340430313,
-2.397377655417007,
-0.4494862651508343
],
[
-7.6810202584043035,
-2.397377655417007,
-6.776616229849165
],
[
-0.42141747340430313,
-4.801234349582994,
-7.675588760150835
],
[
-6.838185311595697,
-9.595989660417006,
-0.4494862651508343
],
[
-14.097788096595698,
-11.999846354582994,
-14.002718724849165
],
[
-0.3786732225903345,
-9.550329008441533,
-14.255471748176726
],
[
-7.638276007590336,
-12.045507006558468,
-0.1967332418232732
],
[
-14.140532347409666,
-2.351717003441532,
-7.422835736823274
],
[
-6.880929562409666,
-4.846895001558469,
-7.029369253176727
],
[
-14.140532347409666,
-4.846895001558469,
-0.1967332418232732
],
[
-6.880929562409666,
-2.351717003441532,
-14.255471748176726
],
[
-0.3786732225903345,
-12.045507006558468,
-7.029369253176727
],
[
-7.638276007590336,
-9.550329008441533,
-7.422835736823274
],
[
-5.390716052639348,
-11.376428702392221,
-13.748956793091253
],
[
-12.650318837639347,
-10.21940731260778,
-0.7032481969087473
],
[
-9.128489517360654,
-4.177816697392221,
-7.929350691908747
],
[
-1.8688867323606526,
-3.020795307607779,
-6.522854298091253
],
[
-9.128489517360654,
-3.020795307607779,
-0.7032481969087473
],
[
-1.8688867323606526,
-4.177816697392221,
-13.748956793091253
],
[
-5.390716052639348,
-10.21940731260778,
-6.522854298091253
],
[
-12.650318837639347,
-11.376428702392221,
-7.929350691908747
],
[
-4.117581798803102,
-11.183385251921017,
-8.541834416774698
],
[
-11.377184583803103,
-10.412450763078983,
-5.910370573225302
],
[
-10.401623771196897,
-3.9847732469210175,
-13.136473068225301
],
[
-3.142020986196898,
-3.2138387580789827,
-1.3157319217746979
],
[
-10.401623771196897,
-3.2138387580789827,
-5.910370573225302
],
[
-3.142020986196898,
-3.9847732469210175,
-8.541834416774698
],
[
-4.117581798803102,
-10.412450763078983,
-1.3157319217746979
],
[
-11.377184583803103,
-11.183385251921017,
-13.136473068225301
],
[
-3.05157504701914,
-10.609447403318853,
-13.403793480616635
],
[
-10.31117783201914,
-10.986388611681148,
-1.0484115093833664
],
[
-11.46763052298086,
-3.410835398318852,
-8.274514004383366
],
[
-4.20802773798086,
-3.7877766066811476,
-6.177690985616634
],
[
-11.46763052298086,
-3.7877766066811476,
-1.0484115093833664
],
[
-4.20802773798086,
-3.410835398318852,
-13.403793480616635
],
[
-3.05157504701914,
-10.986388611681148,
-6.177690985616634
],
[
-10.31117783201914,
-10.609447403318853,
-8.274514004383366
],
[
-3.556021613819878,
-8.946627346726775,
-7.636664058363069
],
[
-10.815624398819878,
-12.649208668273227,
-6.815540931636932
],
[
-10.963183956180123,
-1.7480153417267736,
-14.041643426636933
],
[
-3.7035811711801223,
-5.450596663273227,
-0.4105615633630677
],
[
-10.963183956180123,
-5.450596663273227,
-6.815540931636932
],
[
-3.7035811711801223,
-1.7480153417267736,
-7.636664058363069
],
[
-3.556021613819878,
-12.649208668273227,
-0.4105615633630677
],
[
-10.815624398819878,
-8.946627346726775,
-14.041643426636933
],
[
-4.937445474903244,
-13.998025413179446,
-7.577650647117151
],
[
-12.197048259903244,
-7.597810601820554,
-6.874554342882849
],
[
-9.581760095096756,
-6.799413408179446,
-14.100656837882848
],
[
-2.322157310096756,
-0.3991985968205547,
-0.3515481521171512
],
[
-9.581760095096756,
-0.3991985968205547,
-6.874554342882849
],
[
-2.322157310096756,
-6.799413408179446,
-7.577650647117151
],
[
-4.937445474903244,
-7.597810601820554,
-0.3515481521171512
],
[
-12.197048259903244,
-13.998025413179446,
-14.100656837882848
],
[
-2.439770134816541,
-7.548878612605527,
-14.099159011357687
],
[
-9.699372919816541,
-14.046957402394474,
-0.3530459786423148
],
[
-12.07943543518346,
-0.35026660760552764,
-7.579148473642315
],
[
-4.81983265018346,
-6.848345397394472,
-6.8730565163576856
],
[
-12.07943543518346,
-6.848345397394472,
-0.3530459786423148
],
[
-4.81983265018346,
-0.35026660760552764,
-14.099159011357687
],
[
-2.439770134816541,
-14.046957402394474,
-6.8730565163576856
],
[
-9.699372919816541,
-7.548878612605527,
-7.579148473642315
],
[
-3.00874339058764,
-13.65775407834286,
-12.658552956888943
],
[
-10.26834617558764,
-7.938081936657141,
-1.7936520331110577
],
[
-11.510462179412361,
-6.459142073342861,
-9.019754528111058
],
[
-4.25085939441236,
-0.7394699316571398,
-5.432450461888942
],
[
-11.510462179412361,
-0.7394699316571398,
-1.7936520331110577
],
[
-4.25085939441236,
-6.459142073342861,
-12.658552956888943
],
[
-3.00874339058764,
-7.938081936657141,
-5.432450461888942
],
[
-10.26834617558764,
-13.65775407834286,
-9.019754528111058
],
[
-3.878056722210144,
-13.34868872654795,
-10.346380811051317
],
[
-11.137659507210143,
-8.24714728845205,
-4.105824178948683
],
[
-10.641148847789857,
-6.150076721547951,
-11.331926673948683
],
[
-3.381546062789856,
-1.0485352834520498,
-3.1202783160513174
],
[
-10.641148847789857,
-1.0485352834520498,
-4.105824178948683
],
[
-3.381546062789856,
-6.150076721547951,
-10.346380811051317
],
[
-3.878056722210144,
-8.24714728845205,
-3.1202783160513174
],
[
-11.137659507210143,
-13.34868872654795,
-11.331926673948683
],
[
-3.2423330159435824,
-8.49819225940338,
-11.45695602332432
],
[
-10.501935800943581,
-13.09764375559662,
-2.9952489666756796
],
[
-11.27687255405642,
-1.2995802544033803,
-10.22135146167568
],
[
-4.017269769056417,
-5.89903175059662,
-4.23085352832432
],
[
-11.27687255405642,
-5.89903175059662,
-2.9952489666756796
],
[
-4.017269769056417,
-1.2995802544033803,
-11.45695602332432
],
[
-3.2423330159435824,
-13.09764375559662,
-4.23085352832432
],
[
-10.501935800943581,
-8.49819225940338,
-10.22135146167568
],
[
-5.445450408605078,
-7.612198899551668,
-10.772422998311473
],
[
-12.705053193605078,
-13.983637115448332,
-3.679781991688527
],
[
-9.073755161394923,
-0.4135868945516685,
-10.905884486688526
],
[
-1.8141523763949223,
-6.7850251104483315,
-3.5463205033114735
],
[
-9.073755161394923,
-6.7850251104483315,
-3.679781991688527
],
[
-1.8141523763949223,
-0.4135868945516685,
-10.772422998311473
],
[
-5.445450408605078,
-13.983637115448332,
-3.5463205033114735
],
[
-12.705053193605078,
-7.612198899551668,
-10.905884486688526
],
[
-0.34510699719333,
-7.650921241332244,
-12.146230961316435
],
[
-7.604709782193331,
-13.944914773667756,
-2.305974028683564
],
[
-14.17409857280667,
-0.45230923633224424,
-9.532076523683564
],
[
-6.91449578780667,
-6.746302768667756,
-4.920128466316437
],
[
-14.17409857280667,
-6.746302768667756,
-2.305974028683564
],
[
-6.91449578780667,
-0.45230923633224424,
-12.146230961316435
],
[
-0.34510699719333,
-13.944914773667756,
-4.920128466316437
],
[
-7.604709782193331,
-7.650921241332244,
-9.532076523683564
],
[
-6.959155847795601,
-14.011517195771457,
-9.697421599577256
],
[
-14.2187586327956,
-7.584318819228544,
-4.754783390422745
],
[
-7.5600497222044,
-6.812905190771456,
-11.980885885422744
],
[
-0.3004469372043999,
-0.3857068142285436,
-2.4713191045772556
],
[
-7.5600497222044,
-0.3857068142285436,
-4.754783390422745
],
[
-0.3004469372043999,
-6.812905190771456,
-9.697421599577256
],
[
-6.959155847795601,
-7.584318819228544,
-2.4713191045772556
],
[
-14.2187586327956,
-14.011517195771457,
-11.980885885422744
],
[
-0.7845520970015679,
-12.657757739890364,
-10.092316539165013
],
[
-8.044154882001568,
-8.938078275109637,
-4.359888450834986
],
[
-13.734653472998433,
-5.459145734890365,
-11.585990945834988
],
[
-6.475050687998433,
-1.7394662701096357,
-2.8662140441650132
],
[
-13.734653472998433,
-1.7394662701096357,
-4.359888450834986
],
[
-6.475050687998433,
-5.459145734890365,
-10.092316539165013
],
[
-0.7845520970015679,
-8.938078275109637,
-2.8662140441650132
],
[
-8.044154882001568,
-12.657757739890364,
-11.585990945834988
],
[
-1.2114867233304154,
-10.474722356228234,
-11.28627490430422
],
[
-8.471089508330415,
-11.121113658771765,
-3.1659300856957793
],
[
-13.307718846669585,
-3.2761103512282355,
-10.39203258069578
],
[
-6.048116061669585,
-3.9225016537717647,
-4.060172409304221
],
[
-13.307718846669585,
-3.9225016537717647,
-3.1659300856957793
],
[
-6.048116061669585,
-3.2761103512282355,
-11.28627490430422
],
[
-1.2114867233304154,
-11.121113658771765,
-4.060172409304221
],
[
-8.471089508330415,
-10.474722356228234,
-10.39203258069578
],
[
-6.045291930994164,
-11.376081729293581,
-10.650653488293381
],
[
-13.304894715994164,
-10.21975428570642,
-3.80155150170662
],
[
-8.473913639005836,
-4.17746972429358,
-11.02765399670662
],
[
-1.214310854005836,
-3.02114228070642,
-3.4245509932933804
],
[
-8.473913639005836,
-3.02114228070642,
-3.80155150170662
],
[
-1.214310854005836,
-4.17746972429358,
-10.650653488293381
],
[
-6.045291930994164,
-10.21975428570642,
-3.4245509932933804
],
[
-13.304894715994164,
-11.376081729293581,
-11.02765399670662
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "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",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"P",
"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",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"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 02:26:39
|
[
0.07142857142857142,
0.07142857142857142,
0.6428571428571429,
0.21428571428571427
] |
[
[
-1.74035007,
0,
0
],
[
0,
-2.1274589,
0
],
[
0,
0,
-2.46482152
]
] | -1,545.810133
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.02794228,
0.00040231,
0.01067317
],
[
0.02794228,
-0.00040231,
-0.01067317
],
[
-0.02794228,
0.00040231,
-0.01067317
],
[
-0.02794228,
-0.00040231,
0.01067317
],
[
-0.02794228,
-0.00040231,
-0.01067317
],
[
-0.02794228,
0.00040231,
0.01067317
],
[
0.02794228,
-0.00040231,
0.01067317
],
[
0.02794228,
0.00040231,
-0.01067317
],
[
-0.03919028,
-0.03150188,
-0.03975022
],
[
-0.03919028,
0.03150188,
0.03975022
],
[
0.03919028,
-0.03150188,
0.03975022
],
[
0.03919028,
0.03150188,
-0.03975022
],
[
0.03919028,
0.03150188,
0.03975022
],
[
0.03919028,
-0.03150188,
-0.03975022
],
[
-0.03919028,
0.03150188,
-0.03975022
],
[
-0.03919028,
-0.03150188,
0.03975022
],
[
0.04952563,
0.02919144,
0.01706413
],
[
0.04952563,
-0.02919144,
-0.01706413
],
[
-0.04952563,
0.02919144,
-0.01706413
],
[
-0.04952563,
-0.02919144,
0.01706413
],
[
-0.04952563,
-0.02919144,
-0.01706413
],
[
-0.04952563,
0.02919144,
0.01706413
],
[
0.04952563,
-0.02919144,
0.01706413
],
[
0.04952563,
0.02919144,
-0.01706413
],
[
0.01303952,
0.09904702,
-0.01831519
],
[
0.01303952,
-0.09904702,
0.01831519
],
[
-0.01303952,
0.09904702,
0.01831519
],
[
-0.01303952,
-0.09904702,
-0.01831519
],
[
-0.01303952,
-0.09904702,
0.01831519
],
[
-0.01303952,
0.09904702,
-0.01831519
],
[
0.01303952,
-0.09904702,
-0.01831519
],
[
0.01303952,
0.09904702,
0.01831519
],
[
-0.03202035,
-0.02111846,
-0.05259641
],
[
-0.03202035,
0.02111846,
0.05259641
],
[
0.03202035,
-0.02111846,
0.05259641
],
[
0.03202035,
0.02111846,
-0.05259641
],
[
0.03202035,
0.02111846,
0.05259641
],
[
0.03202035,
-0.02111846,
-0.05259641
],
[
-0.03202035,
0.02111846,
-0.05259641
],
[
-0.03202035,
-0.02111846,
0.05259641
],
[
0.08079331,
0.02426915,
-0.04712332
],
[
0.08079331,
-0.02426915,
0.04712332
],
[
-0.08079331,
0.02426915,
0.04712332
],
[
-0.08079331,
-0.02426915,
-0.04712332
],
[
-0.08079331,
-0.02426915,
0.04712332
],
[
-0.08079331,
0.02426915,
-0.04712332
],
[
0.08079331,
-0.02426915,
-0.04712332
],
[
0.08079331,
0.02426915,
0.04712332
],
[
0.03000119,
0.06512372,
0.02964031
],
[
0.03000119,
-0.06512372,
-0.02964031
],
[
-0.03000119,
0.06512372,
-0.02964031
],
[
-0.03000119,
-0.06512372,
0.02964031
],
[
-0.03000119,
-0.06512372,
-0.02964031
],
[
-0.03000119,
0.06512372,
0.02964031
],
[
0.03000119,
-0.06512372,
0.02964031
],
[
0.03000119,
0.06512372,
-0.02964031
],
[
-0.01641863,
0.01823354,
-0.08568226
],
[
-0.01641863,
-0.01823354,
0.08568226
],
[
0.01641863,
0.01823354,
0.08568226
],
[
0.01641863,
-0.01823354,
-0.08568226
],
[
0.01641863,
-0.01823354,
0.08568226
],
[
0.01641863,
0.01823354,
-0.08568226
],
[
-0.01641863,
-0.01823354,
-0.08568226
],
[
-0.01641863,
0.01823354,
0.08568226
],
[
0.04104555,
-0.00715247,
0.04268049
],
[
0.04104555,
0.00715247,
-0.04268049
],
[
-0.04104555,
-0.00715247,
-0.04268049
],
[
-0.04104555,
0.00715247,
0.04268049
],
[
-0.04104555,
0.00715247,
-0.04268049
],
[
-0.04104555,
-0.00715247,
0.04268049
],
[
0.04104555,
0.00715247,
0.04268049
],
[
0.04104555,
-0.00715247,
-0.04268049
],
[
-0.00241715,
0.0285448,
-0.00501055
],
[
-0.00241715,
-0.0285448,
0.00501055
],
[
0.00241715,
0.0285448,
0.00501055
],
[
0.00241715,
-0.0285448,
-0.00501055
],
[
0.00241715,
-0.0285448,
0.00501055
],
[
0.00241715,
0.0285448,
-0.00501055
],
[
-0.00241715,
-0.0285448,
-0.00501055
],
[
-0.00241715,
0.0285448,
0.00501055
],
[
-0.00299478,
0.06375593,
0.03196727
],
[
-0.00299478,
-0.06375593,
-0.03196727
],
[
0.00299478,
0.06375593,
-0.03196727
],
[
0.00299478,
-0.06375593,
0.03196727
],
[
0.00299478,
-0.06375593,
-0.03196727
],
[
0.00299478,
0.06375593,
0.03196727
],
[
-0.00299478,
-0.06375593,
0.03196727
],
[
-0.00299478,
0.06375593,
-0.03196727
],
[
-0.02076653,
0.01342172,
0.04532396
],
[
-0.02076653,
-0.01342172,
-0.04532396
],
[
0.02076653,
0.01342172,
-0.04532396
],
[
0.02076653,
-0.01342172,
0.04532396
],
[
0.02076653,
-0.01342172,
-0.04532396
],
[
0.02076653,
0.01342172,
0.04532396
],
[
-0.02076653,
-0.01342172,
0.04532396
],
[
-0.02076653,
0.01342172,
-0.04532396
],
[
0.00588896,
-0.03316934,
0.03635157
],
[
0.00588896,
0.03316934,
-0.03635157
],
[
-0.00588896,
-0.03316934,
-0.03635157
],
[
-0.00588896,
0.03316934,
0.03635157
],
[
-0.00588896,
0.03316934,
-0.03635157
],
[
-0.00588896,
-0.03316934,
0.03635157
],
[
0.00588896,
0.03316934,
0.03635157
],
[
0.00588896,
-0.03316934,
-0.03635157
],
[
-0.02204474,
0.04482702,
0.04737366
],
[
-0.02204474,
-0.04482702,
-0.04737366
],
[
0.02204474,
0.04482702,
-0.04737366
],
[
0.02204474,
-0.04482702,
0.04737366
],
[
0.02204474,
-0.04482702,
-0.04737366
],
[
0.02204474,
0.04482702,
0.04737366
],
[
-0.02204474,
-0.04482702,
0.04737366
],
[
-0.02204474,
0.04482702,
-0.04737366
],
[
0.02088638,
0.03703359,
0.03720122
],
[
0.02088638,
-0.03703359,
-0.03720122
],
[
-0.02088638,
0.03703359,
-0.03720122
],
[
-0.02088638,
-0.03703359,
0.03720122
],
[
-0.02088638,
-0.03703359,
-0.03720122
],
[
-0.02088638,
0.03703359,
0.03720122
],
[
0.02088638,
-0.03703359,
0.03720122
],
[
0.02088638,
0.03703359,
-0.03720122
],
[
0.00768543,
-0.01414741,
-0.04014879
],
[
0.00768543,
0.01414741,
0.04014879
],
[
-0.00768543,
-0.01414741,
0.04014879
],
[
-0.00768543,
0.01414741,
-0.04014879
],
[
-0.00768543,
0.01414741,
0.04014879
],
[
-0.00768543,
-0.01414741,
-0.04014879
],
[
0.00768543,
0.01414741,
-0.04014879
],
[
0.00768543,
-0.01414741,
0.04014879
],
[
0.06525816,
-0.01851338,
0.01001155
],
[
0.06525816,
0.01851338,
-0.01001155
],
[
-0.06525816,
-0.01851338,
-0.01001155
],
[
-0.06525816,
0.01851338,
0.01001155
],
[
-0.06525816,
0.01851338,
-0.01001155
],
[
-0.06525816,
-0.01851338,
0.01001155
],
[
0.06525816,
0.01851338,
0.01001155
],
[
0.06525816,
-0.01851338,
-0.01001155
],
[
0.044485,
-0.02928646,
0.01955774
],
[
0.044485,
0.02928646,
-0.01955774
],
[
-0.044485,
-0.02928646,
-0.01955774
],
[
-0.044485,
0.02928646,
0.01955774
],
[
-0.044485,
0.02928646,
-0.01955774
],
[
-0.044485,
-0.02928646,
0.01955774
],
[
0.044485,
0.02928646,
0.01955774
],
[
0.044485,
-0.02928646,
-0.01955774
],
[
-0.00110229,
0.01248821,
-0.0020435
],
[
-0.00110229,
-0.01248821,
0.0020435
],
[
0.00110229,
0.01248821,
0.0020435
],
[
0.00110229,
-0.01248821,
-0.0020435
],
[
0.00110229,
-0.01248821,
0.0020435
],
[
0.00110229,
0.01248821,
-0.0020435
],
[
-0.00110229,
-0.01248821,
-0.0020435
],
[
-0.00110229,
0.01248821,
0.0020435
],
[
-0.01690629,
-0.00407229,
-0.02935617
],
[
-0.01690629,
0.00407229,
0.02935617
],
[
0.01690629,
-0.00407229,
0.02935617
],
[
0.01690629,
0.00407229,
-0.02935617
],
[
0.01690629,
0.00407229,
0.02935617
],
[
0.01690629,
-0.00407229,
-0.02935617
],
[
-0.01690629,
0.00407229,
-0.02935617
],
[
-0.01690629,
-0.00407229,
0.02935617
],
[
0.0048525,
-0.02998736,
0.00460476
],
[
0.0048525,
0.02998736,
-0.00460476
],
[
-0.0048525,
-0.02998736,
-0.00460476
],
[
-0.0048525,
0.02998736,
0.00460476
],
[
-0.0048525,
0.02998736,
-0.00460476
],
[
-0.0048525,
-0.02998736,
0.00460476
],
[
0.0048525,
0.02998736,
0.00460476
],
[
0.0048525,
-0.02998736,
-0.00460476
],
[
0.00178004,
-0.04809655,
0.00489866
],
[
0.00178004,
0.04809655,
-0.00489866
],
[
-0.00178004,
-0.04809655,
-0.00489866
],
[
-0.00178004,
0.04809655,
0.00489866
],
[
-0.00178004,
0.04809655,
-0.00489866
],
[
-0.00178004,
-0.04809655,
0.00489866
],
[
0.00178004,
0.04809655,
0.00489866
],
[
0.00178004,
-0.04809655,
-0.00489866
],
[
-0.03157125,
-0.03932345,
-0.0264144
],
[
-0.03157125,
0.03932345,
0.0264144
],
[
0.03157125,
-0.03932345,
0.0264144
],
[
0.03157125,
0.03932345,
-0.0264144
],
[
0.03157125,
0.03932345,
0.0264144
],
[
0.03157125,
-0.03932345,
-0.0264144
],
[
-0.03157125,
0.03932345,
-0.0264144
],
[
-0.03157125,
-0.03932345,
0.0264144
],
[
-0.00946657,
-0.00445939,
-0.03934967
],
[
-0.00946657,
0.00445939,
0.03934967
],
[
0.00946657,
-0.00445939,
0.03934967
],
[
0.00946657,
0.00445939,
-0.03934967
],
[
0.00946657,
0.00445939,
0.03934967
],
[
0.00946657,
-0.00445939,
-0.03934967
],
[
-0.00946657,
0.00445939,
-0.03934967
],
[
-0.00946657,
-0.00445939,
0.03934967
],
[
0.00530692,
0.00704464,
0.0046965
],
[
0.00530692,
-0.00704464,
-0.0046965
],
[
-0.00530692,
0.00704464,
-0.0046965
],
[
-0.00530692,
-0.00704464,
0.0046965
],
[
-0.00530692,
-0.00704464,
-0.0046965
],
[
-0.00530692,
0.00704464,
0.0046965
],
[
0.00530692,
-0.00704464,
0.0046965
],
[
0.00530692,
0.00704464,
-0.0046965
],
[
-0.02858314,
0.03004911,
-0.02575869
],
[
-0.02858314,
-0.03004911,
0.02575869
],
[
0.02858314,
0.03004911,
0.02575869
],
[
0.02858314,
-0.03004911,
-0.02575869
],
[
0.02858314,
-0.03004911,
0.02575869
],
[
0.02858314,
0.03004911,
-0.02575869
],
[
-0.02858314,
-0.03004911,
-0.02575869
],
[
-0.02858314,
0.03004911,
0.02575869
],
[
-0.00732237,
0.01160991,
0.01137112
],
[
-0.00732237,
-0.01160991,
-0.01137112
],
[
0.00732237,
0.01160991,
-0.01137112
],
[
0.00732237,
-0.01160991,
0.01137112
],
[
0.00732237,
-0.01160991,
-0.01137112
],
[
0.00732237,
0.01160991,
0.01137112
],
[
-0.00732237,
-0.01160991,
0.01137112
],
[
-0.00732237,
0.01160991,
-0.01137112
]
] | 0
| 0.656915
|
pbe
| true
|
5adcbe5d1cfc74cb064374d9dc803054_61_Na16Mg16P48O144
|
[
"H",
"In",
"Ni",
"Pr"
] | 12
|
A6B4CD
|
H6InNi4Pr
|
Pr1 In1 Ni4 H6
| 4
|
[
1,
1,
1
] | 3
|
[
[
4.40316995,
0,
0
],
[
-2.20158498,
3.81325704,
0
],
[
0,
0,
6.83737828
]
] |
agm004917537
|
[
[
0,
0,
3.41868914
],
[
0,
0,
0
],
[
2.201584995349183,
1.271085667289143,
1.2549866982947433
],
[
-2.5349183156533528e-8,
2.5421713727108566,
1.2549866982947433
],
[
-2.5349183156533528e-8,
2.5421713727108566,
5.582391581705258
],
[
2.201584995349183,
1.271085667289143,
5.582391581705258
],
[
1.100792485,
1.90662852,
2.2563621819131203
],
[
1.100792485,
1.90662852,
4.581016098086881
],
[
2.201584975,
0,
2.2563621819131203
],
[
-1.10079249,
1.90662852,
2.2563621819131203
],
[
2.201584975,
0,
4.581016098086881
],
[
-1.10079249,
1.90662852,
4.581016098086881
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}]
|
[
"Pr",
"In",
"Ni",
"Ni",
"Ni",
"Ni",
"H",
"H",
"H",
"H",
"H",
"H"
] |
2023-11-16 06:57:59
|
[
0.5,
0.08333333333333333,
0.3333333333333333,
0.08333333333333333
] |
[
[
-5.001805,
0,
0
],
[
0,
-5.001805,
0
],
[
0,
0,
-5.128676
]
] | -54.430563
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00205042
],
[
0,
0,
-0.00205042
],
[
0,
0,
0.00205042
],
[
0,
0,
0.00205042
],
[
0,
0,
0.0045854
],
[
0,
0,
-0.0045854
],
[
0,
0,
0.0045854
],
[
0,
0,
0.0045854
],
[
0,
0,
-0.0045854
],
[
0,
0,
-0.0045854
]
] | 0
| 4.686951
|
pbe
| true
|
6bc1888775d8d99655713cd54c644ed0_191_Pr1In1Ni4H6
|
[
"Mg",
"Na",
"O",
"S"
] | 54
|
A16B6C4D
|
MgNa6O16S4
|
Mg2 Na12 O32 S8
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.62118514,
0,
-3.31680038
],
[
0,
9.2891158,
0
],
[
-0.0101633,
0,
9.91584738
]
] |
mp-558427
|
[
[
2.4058996581745618,
1.27411277244802,
7.764794768024373
],
[
0.681553735597489,
1.403536908195524,
4.140184966682984
],
[
4.4921463055974895,
3.241020991804476,
2.481784776682984
],
[
6.92946810440251,
7.885578891804475,
2.458862033317017
],
[
3.5574241174353696,
0.14012956303353,
1.5396069501294798
],
[
6.2164922281745625,
3.37044512755198,
6.106394578024373
],
[
5.205122181825437,
8.01500302755198,
-1.1657477680243722
],
[
4.05359772256463,
9.14898623696647,
5.0594400498705205
],
[
1.3945296118254376,
5.918670672448019,
0.4926524219756279
],
[
7.368016687435369,
4.50442833696647,
-0.11879323987052014
],
[
0.24300515256463018,
4.78468746303353,
6.717840239870521
],
[
3.118875534402511,
6.048094808195524,
4.117262223317017
],
[
0,
0,
0
],
[
3.81059257,
4.6445579,
-1.65840019
],
[
5.900396559164689,
6.44911076762174,
5.958044693377609
],
[
2.08980398916469,
7.484562932378259,
7.616444883377609
],
[
2.635428335623827,
3.2769884481820757,
5.414847800313431
],
[
1.7106252808353102,
2.84000503237826,
0.6410023066223908
],
[
1.165000934376173,
7.921546348182075,
2.8425993896865704
],
[
5.52121785083531,
1.80455286762174,
-1.0173978833776092
],
[
4.975593504376173,
6.012127351817924,
1.1841991996865706
],
[
6.4460209056238265,
1.3675694518179238,
3.7564476103134306
],
[
5.187297003537489,
0.9576419791489779,
3.0663750604717186
],
[
1.3603008864323352,
6.91838157079667,
6.454513491773694
],
[
1.376704433537489,
3.686915920851022,
4.724775250471719
],
[
6.2343174064625115,
5.602199879148977,
1.8742717495282812
],
[
3.7972506814689795,
5.425419923944231,
1.8586655139384554
],
[
5.170893456432335,
7.0152921292033295,
4.796113301773694
],
[
2.5317936105442613,
3.773888332936736,
6.83695453665714
],
[
1.188969348082982,
8.316936633297496,
8.460344724428008
],
[
6.422052491917017,
0.9721791667025039,
-1.8612977244280082
],
[
4.999561918082982,
5.616737066702504,
6.801944534428009
],
[
2.6114599219170183,
3.6723787332974958,
-0.20289753442800842
],
[
2.423724836462511,
8.331473820851022,
3.5326719395282815
],
[
5.0792282294557385,
5.515227467063264,
-0.23790753665713837
],
[
6.250720953567664,
2.3707342292033298,
0.14453350822630623
],
[
6.424980667090473,
7.5736584647712215,
6.811044004413991
],
[
3.8137711585310203,
3.863695876055768,
4.740381486061545
],
[
0.0031785885310199992,
0.780862023944232,
6.398781676061545
],
[
6.342386180544261,
0.8706695670632639,
5.1785543466571395
],
[
3.228752726325685,
8.330252209232164,
7.165842393823935
],
[
6.543607097483284,
2.8529941887837156,
3.7832066395359694
],
[
7.039345296325685,
5.603421490767835,
5.507442203823935
],
[
2.7330145274832844,
1.7915637112162839,
5.441606829535969
],
[
7.60784325146898,
8.508253776055767,
0.2002653239384555
],
[
2.4401283835676644,
2.27382367079667,
1.8029336982263062
],
[
1.2686356594557386,
8.418446232936734,
1.4204926533428615
],
[
4.382269113674314,
0.9588635907678359,
-0.5667953938239344
],
[
1.067414742516715,
6.436121611216284,
2.815840360464032
],
[
1.1860411729095266,
1.7154573352287779,
-0.21199700441399036
],
[
4.996633742909527,
2.929100564771222,
-1.8703971944139905
],
[
0.5716765436743151,
3.685694309232164,
1.0916047961760655
],
[
2.614388097090473,
6.3600152352287775,
8.46944419441399
],
[
4.878007312516715,
7.497552088783715,
1.1574401704640318
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}]
|
[
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Mg",
"Mg",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2014-03-06 12:27:00
|
[
0.037037037037037035,
0.2222222222222222,
0.5925925925925926,
0.14814814814814814
] |
[] | -310.838482
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 0.647609
|
pbe
| true
|
fcd1593afc4f6911bca4b056a849da37_14_Na12Mg2S8O32
|
[
"Bi",
"Fe",
"Zn"
] | 5
|
A3BC
|
Bi3FeZn
|
Zn1 Fe1 Bi3
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.18356655,
0,
0
],
[
0,
5.18356655,
0
],
[
0,
0,
5.18356655
]
] |
agm002478884
|
[
[
2.591783275,
2.591783275,
2.591783275
],
[
0,
2.591783275,
0
],
[
0,
0,
2.591783275
],
[
2.591783275,
0,
0
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Zn",
"Bi",
"Bi",
"Bi",
"Fe"
] |
2023-11-16 06:57:59
|
[
0.6,
0.2,
0.2
] |
[
[
-5.899877,
0,
0
],
[
0,
-5.899877,
0
],
[
0,
0,
-5.899877
]
] | -18.83319
|
[
-0.013,
-0.055,
-0.062,
-0.099,
1.402
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.129764
| 3.281892
|
pbe
| true
|
735eba3cf0aaaa41191d16782dedb6d7_221_Zn1Fe1Bi3
|
[
"Bi",
"Ga",
"Hf"
] | 3
|
ABC
|
BiGaHf
|
Bi1 Ga1 Hf1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.487932,
3.487932
],
[
3.487932,
0,
3.487932
],
[
3.487932,
3.487932,
0
]
] |
oqmd-3730017
|
[
[
0,
0,
0
],
[
1.743960000000002,
1.743960000000002,
1.743960000000002
],
[
5.2319,
5.2319,
5.2319
]
] |
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}, {"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}]
|
[
"Bi",
"Ga",
"Hf"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.8378,
0,
0
],
[
0,
4.8378,
0
],
[
0,
0,
4.8378
]
] | -15.3415
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003987
| null |
pbe
| true
|
15263ab1baf96d6dcd2ffcdd981141ae_216_Hf1Ga1Bi1
|
[
"Mg",
"Na",
"O",
"V"
] | 20
|
A6B2CD
|
MgNaO6V2
|
Na2 Mg2 V4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.91127095,
0.07396395,
0.07675789
],
[
1.98415651,
7.23292542,
-0.14801204
],
[
1.98415651,
-0.4159719,
7.22247084
]
] |
agm004976580
|
[
[
3.4619742474999997,
6.396635992816655,
0.6948444460588767
],
[
6.4176097225,
0.49428147718334525,
6.456372243941123
],
[
3.4619742474999997,
1.2441587030217418,
5.659775215193871
],
[
6.4176097225,
5.646758766978258,
1.4914414748061278
],
[
4.509830019516977,
5.411967345970687,
4.304432111645412
],
[
2.4141184754830225,
2.753035043061232,
1.5450606448253075
],
[
5.369753950483021,
1.4789501240293126,
2.8467845783545873
],
[
7.465465494516978,
4.137882426938767,
5.606156045174693
],
[
4.521229699967719,
6.727448946681978,
5.446238325475217
],
[
2.402718795032281,
1.6607666999900839,
0.188165977693362
],
[
5.35835427003228,
0.16346852331802264,
1.704978364524783
],
[
7.4768651749677195,
5.2301507700099155,
6.963050712306638
],
[
4.857054372028079,
5.857287600421924,
2.660925550276281
],
[
2.06689412297192,
4.411916650753425,
1.1609568001245247
],
[
5.0225295979719204,
1.0336298695780752,
4.490291139723718
],
[
7.8126898470280794,
2.4790008192465742,
5.990259889875475
],
[
2.8628862485808684,
4.63818715404051,
4.419465994324201
],
[
4.061062246419131,
2.6094028954488686,
2.3140459429006723
],
[
7.016697721419131,
2.2527303159594894,
2.7317506956757986
],
[
5.818521723580869,
4.281514574551132,
4.837170747099328
]
] |
[{"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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"Na",
"Na",
"Mg",
"Mg",
"V",
"V",
"V",
"V",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.1,
0.6,
0.2
] |
[
[
1.0221034,
0.051458,
0.05340179
],
[
0.05145793,
1.0901407,
0.04616346
],
[
0.05340171,
0.04616346,
1.0935647
]
] | -136.252104
|
[
0,
0,
0,
0,
0.588,
0.588,
0.588,
0.588,
-0.032,
-0.032,
-0.032,
-0.032,
-0.019,
-0.019,
-0.019,
-0.019,
-0.057,
-0.057,
-0.057,
-0.057
] |
[
[
0,
-0.00210907,
0.0020323
],
[
0,
0.00210907,
-0.0020323
],
[
0,
0.00959174,
-0.00924261
],
[
0,
-0.00959174,
0.00924261
],
[
0.0021524,
0.00136471,
0.00056242
],
[
-0.0021524,
-0.00051146,
-0.00138462
],
[
-0.0021524,
-0.00136471,
-0.00056242
],
[
0.0021524,
0.00051146,
0.00138462
],
[
-0.00225832,
0.00092267,
0.0003128
],
[
0.00225832,
-0.00027839,
-0.00093363
],
[
0.00225832,
-0.00092267,
-0.0003128
],
[
-0.00225832,
0.00027839,
0.00093363
],
[
-0.00450699,
0.00336399,
0.00037004
],
[
0.00450699,
-0.00024511,
-0.0033754
],
[
0.00450699,
-0.00336399,
-0.00037004
],
[
-0.00450699,
0.00024511,
0.0033754
],
[
0.00074206,
0.00040286,
0.00178101
],
[
-0.00074206,
-0.00176485,
-0.00046859
],
[
-0.00074206,
-0.00040286,
-0.00178101
],
[
0.00074206,
0.00176485,
0.00046859
]
] | 2.000002
| 3.052795
|
pbe
| true
|
8d5c5ce8473c4954fef02ac553989477_15_Na2Mg2V4O12
|
[
"Bi",
"Ga",
"Hf"
] | 8
|
A2BC
|
BiGaHf2
|
Hf4 Ga2 Bi2
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.08483365,
0,
0
],
[
0,
6.08483365,
0
],
[
3.04241682,
3.04241682,
6.88613998
]
] |
agm002831814
|
[
[
4.265660120508311,
1.52120841125,
1.721534995
],
[
1.8191735269916887,
4.56362523625,
1.721534995
],
[
4.56362523375,
4.861590349491689,
5.164604985
],
[
7.60604205875,
7.308076943008311,
5.164604985
],
[
0,
0,
0
],
[
6.0848336475,
3.0424168225,
3.44306999
],
[
3.042416825,
3.042416825,
0
],
[
3.0424168225,
6.0848336475,
3.44306999
]
] |
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Hf",
"Hf",
"Hf",
"Hf",
"Bi",
"Bi",
"Ga",
"Ga"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.8210096,
0,
0
],
[
0,
0.8210096,
0
],
[
0,
0,
1.0431744
]
] | -48.041088
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00640816,
0,
0
],
[
-0.00640816,
0,
0
],
[
0,
-0.00640816,
0
],
[
0,
0.00640816,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 1.903325
|
pbe
| true
|
2e92de0fa69e2dcff1cf751950b8f671_122_Hf4Ga2Bi2
|
[
"Bi",
"Ga",
"In"
] | 4
|
A2BC
|
BiGaIn2
|
In2 Ga1 Bi1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.7681422,
0,
0
],
[
0,
4.78184089,
0
],
[
0,
0,
4.78184089
]
] |
agm001206159
|
[
[
2.3840711,
2.390920445,
2.390920445
],
[
2.3840711,
0,
0
],
[
0,
0,
2.390920445
],
[
0,
2.390920445,
0
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Bi",
"Ga",
"In",
"In"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.6602502,
0,
0
],
[
0,
2.493742,
0
],
[
0,
0,
2.493742
]
] | -12.202179
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 1.891067
|
pbe
| true
|
7473351b21605c0804b8ee762c5a3e34_123_In2Ga1Bi1
|
[
"Bi",
"Ga",
"N"
] | 4
|
A2BC
|
BiGaN2
|
Ga1 Bi1 N2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.00098374,
3.00098374
],
[
3.00098374,
0,
3.00098374
],
[
3.00098374,
3.00098374,
0
]
] |
agm002706809
|
[
[
3.00098374,
3.00098374,
3.00098374
],
[
0,
0,
0
],
[
1.50049187,
1.50049187,
1.50049187
],
[
4.50147561,
4.50147561,
4.50147561
]
] |
[{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}]
|
[
"Bi",
"Ga",
"N",
"N"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-1.5886242,
0,
0
],
[
0,
-1.5886242,
0
],
[
0,
0,
-1.5886242
]
] | -18.52884
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003
| 2.36085
|
pbe
| true
|
fb79188aac3b589f3e3ff1538c3c23b4_225_Ga1Bi1N2
|
[
"Mg",
"Na",
"Sm",
"Te"
] | 12
|
A3BCD
|
MgNaSmTe3
|
Mg1 Na1 Sm1 Te3
| 4
|
[
1,
1,
1
] | 3
|
[
[
2.22886885,
-7.44082557,
0
],
[
2.22886885,
7.44082557,
0
],
[
0,
0,
11.982363704
]
] |
oqmd-8721966
|
[
[
2.22887,
0.4108099999999992,
2.99559
],
[
2.22887,
-0.41081000000000106,
8.98677
],
[
2.22887,
-3.85776,
2.99559
],
[
2.2288699999999997,
3.857759999999998,
8.98677
],
[
0,
0,
0
],
[
0,
0,
5.99118
],
[
2.2288699999999997,
2.0774899999999983,
0.78853
],
[
2.22887,
6.133369999999998,
2.99559
],
[
2.2288699999999997,
2.0774899999999983,
5.20265
],
[
2.22887,
-2.0774900000000014,
6.77971
],
[
2.228870000000001,
-6.133370000000001,
8.98677
],
[
2.22887,
-2.0774900000000014,
11.193830000000002
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Mg",
"Mg",
"Na",
"Na",
"Sm",
"Sm",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2024-11-01 00:00:00
|
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
[
2.4744686,
0,
0
],
[
0,
1.52749618,
0
],
[
0,
0,
1.88905796
]
] | -47.3856
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.004207,
0
],
[
0,
-0.004207,
0
],
[
0,
-0.037873,
0
],
[
0,
0.037873,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.024289,
0.023646
],
[
0,
0.000593,
0
],
[
0,
-0.024289,
-0.023646
],
[
0,
0.024289,
0.023646
],
[
0,
-0.000593,
0
],
[
0,
0.024289,
-0.023646
]
] | 0.005661
| null |
pbe
| true
|
2c98f99d7571f92bcbccc81a79b70f77_63_Na2Sm2Mg2Te6
|
[
"Nb",
"Si",
"Ta"
] | 4
|
A2BC
|
NbSi2Ta
|
Ta1 Nb1 Si2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.15656902,
3.15656902
],
[
3.15656902,
0,
3.15656902
],
[
3.15656902,
3.15656902,
0
]
] |
agm002738100
|
[
[
0,
0,
0
],
[
1.57828451,
1.57828451,
1.57828451
],
[
4.7348535300000005,
4.7348535300000005,
4.7348535300000005
],
[
3.15656902,
3.15656902,
3.15656902
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Nb",
"Si",
"Si",
"Ta"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
4.1513405,
0,
0
],
[
0,
4.1513405,
0
],
[
0,
0,
4.1513405
]
] | -33.328225
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0
| 3.674686
|
pbe
| true
|
97739c23ee9871de65b0463946d7b03e_225_Ta1Nb1Si2
|
[
"Be",
"K",
"Ru"
] | 4
|
A2BC
|
BeK2Ru
|
K2 Be1 Ru1
| 3
|
[
1,
1,
1
] | 3
|
[
[
10.27158571,
-0.01391694,
-0.02608402
],
[
9.23228039,
4.50229557,
0.02608402
],
[
-9.73828893,
-2.30347888,
2.31647593
]
] |
agm004157432
|
[
[
5.142614915000001,
-0.03660325249999996,
1.1451959550000002
],
[
-7.601066204927015,
-1.8116448632166329,
2.31647593
],
[
7.6147103249270165,
1.752355298216633,
3.986141888134398e-19
],
[
4.622962254999999,
2.2215030025,
1.171279975
]
] |
[{"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"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"Ru",
"K",
"K",
"Be"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.22909094,
0.01047422,
0.00029814
],
[
0.01047422,
0.18598655,
-0.00129557
],
[
0.00029814,
-0.00129557,
0.18347631
]
] | -13.197062
|
[
0.713,
-0.006,
-0.006,
-0.031
] |
[
[
0,
0,
0
],
[
-0.00158891,
-0.00036565,
0
],
[
0.00158891,
0.00036565,
0
],
[
0,
0,
0
]
] | 0.628277
| 2.289652
|
pbe
| true
|
660fe7f5814d943541cf5b9ce19d7140_71_K2Be1Ru1
|
[
"Nb",
"Si",
"Tc"
] | 3
|
ABC
|
NbSiTc
|
Nb1 Si1 Tc1
| 3
|
[
1,
1,
1
] | 3
|
[
[
-1.556580946,
1.556580946,
4.640099329
],
[
1.556580946,
-1.556580946,
4.640099329
],
[
1.556580946,
1.556580946,
-4.640099329
]
] |
oqmd-6407483
|
[
[
-8.41853079335573e-17,
8.41853079335573e-17,
6.16652
],
[
-6.552301016981073e-18,
6.552301016981073e-18,
3.24284
],
[
-5.715019964132163e-17,
5.715019964132163e-17,
9.151039999999998
]
] |
[{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
|
[
"Nb",
"Si",
"Tc"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.24657085,
0,
0
],
[
0,
9.24657085,
0
],
[
0,
0,
5.41846284
]
] | -26.9982
|
[
-0.001,
0,
0
] |
[
[
0,
0,
0.031814
],
[
0,
0,
-0.010587
],
[
0,
0,
-0.021227
]
] | 0.001256
| null |
pbe
| true
|
0654513c7f4d5696b52f670852770db7_107_Nb1Si1Tc1
|
[
"Mg",
"Nb",
"Ni",
"O"
] | 64
|
A32B30CD
|
Mg30NbNiO32
|
Mg30 Nb1 Ni1 O32
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.54557804,
0,
0
],
[
0,
8.54558941,
0
],
[
0,
0,
8.54558941
]
] |
mp-1037074
|
[
[
0,
0,
4.272794705
],
[
0,
4.272794705,
0
],
[
4.27278902,
0,
0
],
[
4.27278902,
0,
4.272794705
],
[
4.27278902,
4.272794705,
0
],
[
4.27278902,
4.272794705,
4.272794705
],
[
0,
2.1176813153095826,
2.1176813153095826
],
[
0,
2.1176813153095826,
6.427908094690417
],
[
0,
6.427908094690417,
2.1176813153095826
],
[
0,
6.427908094690417,
6.427908094690417
],
[
4.27278902,
2.136642012724808,
2.136642012724808
],
[
4.27278902,
2.136642012724808,
6.408947397275192
],
[
4.27278902,
6.408947397275192,
2.136642012724808
],
[
4.27278902,
6.408947397275192,
6.408947397275192
],
[
2.132082240409455,
0,
2.133230613432336
],
[
2.132082240409455,
0,
6.412358796567664
],
[
2.1512260443346634,
4.272794705,
2.1209090698856334
],
[
2.1512260443346634,
4.272794705,
6.424680340114366
],
[
6.413495799590545,
0,
2.133230613432336
],
[
6.413495799590545,
0,
6.412358796567664
],
[
6.394351995665337,
4.272794705,
2.1209090698856334
],
[
6.394351995665337,
4.272794705,
6.424680340114366
],
[
2.132082240409455,
2.133230613432336,
0
],
[
2.1512260443346634,
2.1209090698856334,
4.272794705
],
[
2.132082240409455,
6.412358796567664,
0
],
[
2.1512260443346634,
6.424680340114366,
4.272794705
],
[
6.413495799590545,
2.133230613432336,
0
],
[
6.394351995665337,
2.1209090698856334,
4.272794705
],
[
6.413495799590545,
6.412358796567664,
0
],
[
6.394351995665337,
6.424680340114366,
4.272794705
],
[
0,
4.272794705,
4.272794705
],
[
0,
0,
0
],
[
2.1498855849633087,
0,
0
],
[
2.146757988856449,
0,
4.272794705
],
[
2.146757988856449,
4.272794705,
0
],
[
2.2418892436248985,
4.272794705,
4.272794705
],
[
6.395692455036691,
0,
0
],
[
6.398820051143551,
0,
4.272794705
],
[
6.398820051143551,
4.272794705,
0
],
[
6.303688796375102,
4.272794705,
4.272794705
],
[
2.132304938173178,
2.139296016427872,
2.139296016427872
],
[
2.132304938173178,
2.139296016427872,
6.406293393572128
],
[
2.132304938173178,
6.406293393572128,
2.139296016427872
],
[
2.132304938173178,
6.406293393572128,
6.406293393572128
],
[
6.413273101826823,
2.139296016427872,
2.139296016427872
],
[
6.413273101826823,
2.139296016427872,
6.406293393572128
],
[
6.413273101826823,
6.406293393572128,
2.139296016427872
],
[
6.413273101826823,
6.406293393572128,
6.406293393572128
],
[
0,
0,
2.137370951501481
],
[
0,
0,
6.408218458498518
],
[
0,
4.272794705,
2.0312355855882225
],
[
0,
4.272794705,
6.514353824411778
],
[
4.27278902,
0,
2.1349020452650382
],
[
4.27278902,
0,
6.4106873647349625
],
[
4.27278902,
4.272794705,
2.1262123772175854
],
[
4.27278902,
4.272794705,
6.419377032782415
],
[
0,
2.137370951501481,
0
],
[
0,
2.0312355855882225,
4.272794705
],
[
0,
6.408218458498518,
0
],
[
0,
6.514353824411778,
4.272794705
],
[
4.27278902,
2.1349020452650382,
0
],
[
4.27278902,
2.1262123772175854,
4.272794705
],
[
4.27278902,
6.4106873647349625,
0
],
[
4.27278902,
6.419377032782415,
4.272794705
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"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"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"Ni",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2018-05-30 08:42:19
|
[
0.46875,
0.015625,
0.015625,
0.5
] |
[
[
1.29717745,
0,
0
],
[
0,
1.14044546,
0
],
[
0,
0,
1.14044546
]
] | -384.601915
|
[
-0.003,
-0.004,
-0.003,
0,
0,
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2.251,
-1.753,
-0.033,
0,
0,
0.032,
-0.033,
0,
0,
0.032,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
-0.031,
-0.031,
0.031,
0.031,
-0.001,
-0.001,
0.001,
0.001,
-0.032,
0.031,
-0.032,
0.031,
-0.001,
0.001,
-0.001,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.01529871,
-0.01529871
],
[
0,
-0.01529871,
0.01529871
],
[
0,
0.01529871,
-0.01529871
],
[
0,
0.01529871,
0.01529871
],
[
0,
-0.03230105,
-0.03230105
],
[
0,
-0.03230105,
0.03230105
],
[
0,
0.03230105,
-0.03230105
],
[
0,
0.03230105,
0.03230105
],
[
0.01327443,
0,
-0.04149217
],
[
0.01327443,
0,
0.04149217
],
[
-0.00936203,
0,
0.00321874
],
[
-0.00936203,
0,
-0.00321874
],
[
-0.01327443,
0,
-0.04149217
],
[
-0.01327443,
0,
0.04149217
],
[
0.00936203,
0,
0.00321874
],
[
0.00936203,
0,
-0.00321874
],
[
0.01327443,
-0.04149217,
0
],
[
-0.00936203,
0.00321874,
0
],
[
0.01327443,
0.04149217,
0
],
[
-0.00936203,
-0.00321874,
0
],
[
-0.01327443,
-0.04149217,
0
],
[
0.00936203,
0.00321874,
0
],
[
-0.01327443,
0.04149217,
0
],
[
0.00936203,
-0.00321874,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.04195035,
0,
0
],
[
0.01340137,
0,
0
],
[
0.01340137,
0,
0
],
[
-0.00615196,
0,
0
],
[
0.04195035,
0,
0
],
[
-0.01340137,
0,
0
],
[
-0.01340137,
0,
0
],
[
0.00615196,
0,
0
],
[
0.00454494,
-0.02466616,
-0.02466616
],
[
0.00454494,
-0.02466616,
0.02466616
],
[
0.00454494,
0.02466616,
-0.02466616
],
[
0.00454494,
0.02466616,
0.02466616
],
[
-0.00454494,
-0.02466616,
-0.02466616
],
[
-0.00454494,
-0.02466616,
0.02466616
],
[
-0.00454494,
0.02466616,
-0.02466616
],
[
-0.00454494,
0.02466616,
0.02466616
],
[
0,
0,
-0.07126226
],
[
0,
0,
0.07126226
],
[
0,
0,
-0.00493387
],
[
0,
0,
0.00493387
],
[
0,
0,
-0.027323
],
[
0,
0,
0.027323
],
[
0,
0,
-0.02814597
],
[
0,
0,
0.02814597
],
[
0,
-0.07126226,
0
],
[
0,
-0.00493387,
0
],
[
0,
0.07126226,
0
],
[
0,
0.00493387,
0
],
[
0,
-0.027323,
0
],
[
0,
-0.02814597,
0
],
[
0,
0.027323,
0
],
[
0,
0.02814597,
0
]
] | 0.491
| 7.926408
|
pbe
| true
|
9ac47717040cfebc2410b8206b18288f_123_Mg30Nb1Ni1O32
|
[
"Mg",
"Nb",
"O",
"Sb"
] | 26
|
A8B2C2D
|
Mg2Nb2O8Sb
|
Mg4 Nb4 Sb2 O16
| 4
|
[
1,
1,
1
] | 3
|
[
[
2.99069523,
10.19978082,
-0.02496955
],
[
-2.99069523,
10.19978082,
-0.02496955
],
[
0,
0.3814859,
5.3391873
]
] |
agm005238205
|
[
[
0.8867521713603986,
5.901526971801177,
5.272668306957928
],
[
0.8867521713603986,
14.879520568198826,
0.016579893042072493
],
[
-0.8899566713923913,
15.069421693808472,
2.68600375876826
],
[
-0.8899566713923914,
5.711625846191529,
2.60324444123174
],
[
-1.9859315108627502,
12.724645559485634,
0.09754990597187399
],
[
-1.9859315108627504,
8.05640198051437,
5.191698294028126
],
[
1.9857537738452313,
7.864215756390614,
2.5229747720996634
],
[
1.9857537738452316,
12.916831783609387,
2.7662734279003365
],
[
1.0526254896922682,
10.19978082,
-0.024969549999999997
],
[
-1.0495011103854874,
10.390523770000001,
2.6446241
],
[
-2.5008781184872695,
12.0435095553622,
3.8823385890930395
],
[
-2.5008781184872695,
8.737537984637802,
1.4069096109069605
],
[
2.5002323077593034,
8.929363563036949,
4.077126312581493
],
[
2.5002323077593034,
11.851683976963056,
1.2121218874185065
],
[
-0.5723287181191016,
11.45847740324977,
0.7349282083653225
],
[
-0.5723287181191018,
9.322570136750233,
4.554319991634678
],
[
0.5728574132218611,
9.13333851538569,
1.8847073156822525
],
[
0.572857413221861,
11.647709024614311,
3.404540884317748
],
[
0.6324166900299789,
3.9442961463804282,
1.6424309796962413
],
[
0.6324166900299791,
16.836751393619572,
3.6468172203037583
],
[
0.8318664240812496,
14.340938090330349,
1.989485585813342
],
[
0.8318664240812497,
6.440109449669652,
3.299762614186658
],
[
-0.8346818346638194,
6.2488847724060275,
0.6303016172618164
],
[
-0.8346818346638194,
14.532162767593974,
4.658946582738183
],
[
-0.6351078671326945,
4.135963738779816,
4.311634459723886
],
[
-0.6351078671326944,
16.645083801220185,
0.977613740276114
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"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",
"Mg",
"Mg",
"Nb",
"Nb",
"Nb",
"Nb",
"Sb",
"Sb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.15384615384615385,
0.15384615384615385,
0.6153846153846154,
0.07692307692307693
] |
[
[
0.6922519,
0,
0
],
[
0,
0.71145624,
-0.07408713
],
[
0,
-0.07408705,
0.70849127
]
] | -193.396955
|
[
0.002,
0.002,
0.002,
0.002,
0.443,
0.443,
0.447,
0.447,
0.041,
0.041,
-0.023,
-0.023,
-0.023,
-0.023,
-0.007,
-0.007,
-0.007,
-0.007,
-0.002,
-0.002,
0.008,
0.008,
0.008,
0.008,
-0.002,
-0.002
] |
[
[
0.00133036,
0.00187456,
-0.00249507
],
[
0.00133036,
-0.00187456,
0.00249507
],
[
-0.00035942,
-0.00122219,
0.00278239
],
[
-0.00035942,
0.00122219,
-0.00278239
],
[
0.00264244,
0.00155607,
-0.00112463
],
[
0.00264244,
-0.00155607,
0.00112463
],
[
-0.00076939,
0.00122494,
-0.00530234
],
[
-0.00076939,
-0.00122494,
0.00530234
],
[
-0.00065985,
0,
0
],
[
-0.00047233,
0,
0
],
[
-0.00113788,
-0.00105704,
0.00029568
],
[
-0.00113788,
0.00105704,
-0.00029568
],
[
0.00009817,
0.00312667,
0.00116768
],
[
0.00009817,
-0.00312667,
-0.00116768
],
[
0.00059088,
-0.00130384,
0.00139059
],
[
0.00059088,
0.00130384,
-0.00139059
],
[
-0.00093198,
-0.00076611,
-0.00100289
],
[
-0.00093198,
0.00076611,
0.00100289
],
[
-0.00010667,
0.0003494,
0.00063099
],
[
-0.00010667,
-0.0003494,
-0.00063099
],
[
-0.00197796,
0.00274317,
-0.0003305
],
[
-0.00197796,
-0.00274317,
0.0003305
],
[
0.00090003,
0.0010215,
-0.00083109
],
[
0.00090003,
-0.0010215,
0.00083109
],
[
0.00028751,
-0.00004304,
0.00047528
],
[
0.00028751,
0.00004304,
-0.00047528
]
] | 2.047328
| 7.864852
|
pbe
| true
|
ae4b5820ec80eb7eb4dc1b6c458e9b0f_15_Mg4Nb4Sb2O16
|
[
"Nd",
"Pa",
"Zn"
] | 4
|
A2BC
|
NdPaZn2
|
Nd1 Pa1 Zn2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.28886239,
0,
0
],
[
0,
5.30381944,
0
],
[
0,
0,
5.30381944
]
] |
agm001231957
|
[
[
0,
0,
2.65190972
],
[
0,
2.65190972,
0
],
[
1.644431195,
2.65190972,
2.65190972
],
[
1.644431195,
0,
0
]
] |
[{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Zn",
"Zn",
"Pa",
"Nd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
1.781763,
0,
0
],
[
0,
1.9696449,
0
],
[
0,
0,
1.9696449
]
] | -16.95024
|
[
0.013,
0.013,
0.698,
-0.047
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.77794
| 6.191185
|
pbe
| true
|
af79c912babe83fc9a6aa721d2e5bd6b_123_Nd1Pa1Zn2
|
[
"Mg",
"Nb",
"O",
"Si"
] | 64
|
A32B30CD
|
Mg30NbO32Si
|
Mg30 Nb1 O32 Si1
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.58925408,
0,
0
],
[
0,
8.58925027,
0
],
[
0,
0,
8.57589379
]
] |
mp-1039854
|
[
[
0,
4.294625135,
0
],
[
0,
4.294625135,
4.287946895
],
[
4.29462704,
0,
0
],
[
4.29462704,
0,
4.287946895
],
[
4.29462704,
4.294625135,
0
],
[
4.29462704,
4.294625135,
4.287946895
],
[
0,
2.1795963812423302,
2.133947713105863
],
[
0,
2.1795963812423302,
6.441946076894138
],
[
0,
6.409653888757671,
2.133947713105863
],
[
0,
6.409653888757671,
6.441946076894138
],
[
4.29462704,
2.148808127757013,
2.1420980710460027
],
[
4.29462704,
2.148808127757013,
6.433795718953998
],
[
4.29462704,
6.440442142242988,
2.1420980710460027
],
[
4.29462704,
6.440442142242988,
6.433795718953998
],
[
2.1795724392258786,
0,
2.1339492567667446
],
[
2.1795724392258786,
0,
6.441944533233256
],
[
2.148792074197331,
4.294625135,
2.142094726447425
],
[
2.148792074197331,
4.294625135,
6.433799063552575
],
[
6.409681640774122,
0,
2.1339492567667446
],
[
6.409681640774122,
0,
6.441944533233256
],
[
6.440462005802669,
4.294625135,
2.142094726447425
],
[
6.440462005802669,
4.294625135,
6.433799063552575
],
[
2.156941644360976,
2.156939570987622,
0
],
[
2.1637907155643683,
2.1638270331016267,
4.287946895
],
[
2.156941644360976,
6.432310699012379,
0
],
[
2.1637907155643683,
6.425423236898374,
4.287946895
],
[
6.432312435639024,
2.156939570987622,
0
],
[
6.4254633644356325,
2.1638270331016267,
4.287946895
],
[
6.432312435639024,
6.432310699012379,
0
],
[
6.4254633644356325,
6.425423236898374,
4.287946895
],
[
0,
0,
4.287946895
],
[
0,
0,
0
],
[
2.255939153680995,
0,
0
],
[
2.2515860338207103,
0,
4.287946895
],
[
2.1621198479681856,
4.294625135,
0
],
[
2.161123580387446,
4.294625135,
4.287946895
],
[
6.333314926319005,
0,
0
],
[
6.33766804617929,
0,
4.287946895
],
[
6.427134232031814,
4.294625135,
0
],
[
6.4281304996125535,
4.294625135,
4.287946895
],
[
2.141242807001338,
2.14125079001445,
2.144255680164629
],
[
2.141242807001338,
2.14125079001445,
6.4316381098353705
],
[
2.141242807001338,
6.44799947998555,
2.144255680164629
],
[
2.141242807001338,
6.44799947998555,
6.4316381098353705
],
[
6.448011272998662,
2.14125079001445,
2.144255680164629
],
[
6.448011272998662,
2.14125079001445,
6.4316381098353705
],
[
6.448011272998662,
6.44799947998555,
2.144255680164629
],
[
6.448011272998662,
6.44799947998555,
6.4316381098353705
],
[
0,
0,
2.0738635433111785
],
[
0,
0,
6.502030246688822
],
[
0,
4.294625135,
2.1471039060101638
],
[
0,
4.294625135,
6.428789883989837
],
[
4.29462704,
0,
2.147096187705753
],
[
4.29462704,
0,
6.428797602294248
],
[
4.29462704,
4.294625135,
2.145569764370071
],
[
4.29462704,
4.294625135,
6.43032402562993
],
[
0,
2.255972424105684,
0
],
[
0,
2.25170219244145,
4.287946895
],
[
0,
6.333277845894317,
0
],
[
0,
6.33754807755855,
4.287946895
],
[
4.29462704,
2.1621126187477344,
0
],
[
4.29462704,
2.161135333852014,
4.287946895
],
[
4.29462704,
6.427137651252266,
0
],
[
4.29462704,
6.4281149361479875,
4.287946895
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Nb",
"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"
] |
2019-10-23 09:18:45
|
[
0.46875,
0.015625,
0.5,
0.015625
] |
[
[
1.37107328,
0,
0
],
[
0,
1.38057274,
0
],
[
0,
0,
0.22450254
]
] | -382.289584
|
[
0.001,
0,
0.001,
0,
0,
0,
0.001,
0.001,
0.001,
0.001,
0,
0,
0,
0,
0.001,
0.001,
0,
0,
0.001,
0.001,
0,
0,
0,
0.001,
0,
0.001,
0,
0.001,
0,
0.001,
2.24,
0.002,
0.004,
0.031,
0,
0.001,
0.004,
0.031,
0,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
0.022,
0.022,
0.001,
0.001,
0.001,
0.001,
0,
0,
0.004,
0.031,
0.004,
0.031,
0,
0.001,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.01469293,
-0.00273515
],
[
0,
0.01469293,
0.00273515
],
[
0,
-0.01469293,
-0.00273515
],
[
0,
-0.01469293,
0.00273515
],
[
0,
0.01671078,
0.00132557
],
[
0,
0.01671078,
-0.00132557
],
[
0,
-0.01671078,
0.00132557
],
[
0,
-0.01671078,
-0.00132557
],
[
0.01490694,
0,
-0.00263973
],
[
0.01490694,
0,
0.00263973
],
[
0.01685521,
0,
0.0014787
],
[
0.01685521,
0,
-0.0014787
],
[
-0.01490694,
0,
-0.00263973
],
[
-0.01490694,
0,
0.00263973
],
[
-0.01685521,
0,
0.0014787
],
[
-0.01685521,
0,
-0.0014787
],
[
0.01366176,
0.01377218,
0
],
[
0.0022965,
0.00218555,
0
],
[
0.01366176,
-0.01377218,
0
],
[
0.0022965,
-0.00218555,
0
],
[
-0.01366176,
0.01377218,
0
],
[
-0.0022965,
0.00218555,
0
],
[
-0.01366176,
-0.01377218,
0
],
[
-0.0022965,
-0.00218555,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.03167636,
0,
0
],
[
-0.00749987,
0,
0
],
[
0.02698811,
0,
0
],
[
0.01109997,
0,
0
],
[
-0.03167636,
0,
0
],
[
0.00749987,
0,
0
],
[
-0.02698811,
0,
0
],
[
-0.01109997,
0,
0
],
[
0.0102033,
0.01008415,
-0.00741434
],
[
0.0102033,
0.01008415,
0.00741434
],
[
0.0102033,
-0.01008415,
-0.00741434
],
[
0.0102033,
-0.01008415,
0.00741434
],
[
-0.0102033,
0.01008415,
-0.00741434
],
[
-0.0102033,
0.01008415,
0.00741434
],
[
-0.0102033,
-0.01008415,
-0.00741434
],
[
-0.0102033,
-0.01008415,
0.00741434
],
[
0,
0,
-0.03627389
],
[
0,
0,
0.03627389
],
[
0,
0,
0.01559124
],
[
0,
0,
-0.01559124
],
[
0,
0,
0.01566048
],
[
0,
0,
-0.01566048
],
[
0,
0,
-0.00002037
],
[
0,
0,
0.00002037
],
[
0,
0.03149104,
0
],
[
0,
-0.00904529,
0
],
[
0,
-0.03149104,
0
],
[
0,
0.00904529,
0
],
[
0,
0.02716071,
0
],
[
0,
0.01084915,
0
],
[
0,
-0.02716071,
0
],
[
0,
-0.01084915,
0
]
] | 2.456
| 7.695152
|
pbe
| true
|
c0533e0e38c5d57df57d94d3dffc74cd_123_Mg30Nb1Si1O32
|
[
"Pr",
"S",
"Sm",
"Sr"
] | 8
|
A4B2CD
|
Pr2S4SmSr
|
Sr1 Pr2 Sm1 S4
| 4
|
[
1,
1,
1
] | 3
|
[
[
4.08876388,
-0.00000209,
-0.00000141
],
[
0.00004285,
7.14659243,
-0.16962914
],
[
0.00003815,
2.48916541,
6.67865425
]
] |
agm004829798
|
[
[
2.0444374262813203,
6.0624700553080295,
6.593835381230575
],
[
0.0000381500047,
2.48917006742702,
6.67864740171661
],
[
2.0444010150047003,
1.24458631742702,
3.33931957171661
],
[
0.000042544296515,
4.81784724168872,
3.25454362671826
],
[
0.00007277838391749999,
7.210280585004622,
4.841909727461668
],
[
4.088768012859253,
2.425482151137998,
1.6671037001146567
],
[
2.044431812566688,
5.960134326546134,
1.587220636705771
],
[
2.044408978674132,
3.675626080882976,
4.9217962150122485
]
] |
[{"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Sr",
"Pr",
"Pr",
"Sm",
"S",
"S",
"S",
"S"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.125,
0.125
] |
[
[
0.16047116,
6e-7,
3.8e-7
],
[
6e-7,
0.11375751,
-0.00329937
],
[
3.8e-7,
-0.00329955,
0.13220192
]
] | -48.653987
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1e-8,
0.00334044,
-0.00359171
],
[
-1e-8,
-0.00334044,
0.00359171
],
[
2e-8,
0.00100105,
0.00339101
],
[
-2e-8,
-0.00100105,
-0.00339101
]
] | 0
| 3.065592
|
pbe
| true
|
835d000562bed4c309e6840eaaa9a1a3_10_Sr1Pr2Sm1S4
|
[
"Ce",
"Dy",
"Er"
] | 6
|
ABC
|
CeDyEr
|
Ce2 Dy2 Er2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.3339189,
0.01359177,
-0.00351453
],
[
-0.00912136,
3.44777207,
-0.00079738
],
[
0.0145133,
-1.71637041,
9.96398581
]
] |
agm003611078
|
[
[
4.526231835428396,
1.0133579512393014,
9.906969785842128
],
[
1.8584097199983844,
-0.7175910814253285,
8.25877895607316
],
[
1.8564070523077238,
-0.7108887426749717,
4.943744349469574
],
[
4.513914958474428,
2.728742523432597,
3.2566326812770354
],
[
1.8509588060331164,
0.9974755458855593,
1.7445678392986221
],
[
4.51926461836125,
1.0189840745757335,
6.455786764575795
]
] |
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}]
|
[
"Ce",
"Ce",
"Dy",
"Dy",
"Er",
"Er"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.56071144,
0.0220827,
-0.02159686
],
[
0.02208281,
0.6274596,
-0.18966661
],
[
-0.02159693,
-0.18966655,
0.9803463
]
] | -29.663534
|
[
-0.657,
-0.657,
-0.017,
-0.017,
-0.045,
-0.045
] |
[
[
-0.00185297,
-0.00478235,
-0.00820584
],
[
0.00233674,
0.0077072,
0.0131454
],
[
0.00149596,
-0.00681214,
-0.01594933
],
[
-0.00171881,
0.0045073,
0.01088567
],
[
-0.00228406,
0.00499679,
0.00361285
],
[
0.00202313,
-0.0056168,
-0.00348874
]
] | -1.77969
| 13.630754
|
pbe
| true
|
48fd5094c9397f0387997c1f9ff2779a_11_Ce2Dy2Er2
|
[
"Nd",
"Rh",
"Y"
] | 4
|
A2BC
|
NdRh2Y
|
Nd1 Y1 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.44516526,
0,
0
],
[
0,
3.44516526,
0
],
[
0,
0,
7.17196073
]
] |
agm001123819
|
[
[
1.72258263,
1.72258263,
0
],
[
0,
0,
5.448431130609265
],
[
0,
0,
1.7235295993907356
],
[
1.72258263,
1.72258263,
3.585980365
]
] |
[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Rh",
"Rh",
"Nd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
5.471448,
0,
0
],
[
0,
5.471448,
0
],
[
0,
0,
6.024177
]
] | -28.824695
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00146879
],
[
0,
0,
0.00146879
],
[
0,
0,
0
]
] | -0.000012
| 3.283798
|
pbe
| true
|
37c68c6041f767707072ca488035b2a6_123_Nd1Y1Rh2
|
[
"Be",
"K",
"S"
] | 4
|
A2BC
|
BeKS2
|
K1 Be1 S2
| 3
|
[
1,
1,
1
] | 3
|
[
[
1.94474759,
0,
8.29538265
],
[
-0.9723738,
1.68420082,
8.29538265
],
[
-0.9723738,
-1.68420082,
8.29538265
]
] |
agm002756177
|
[
[
-4.999999969612645e-9,
0,
12.443073975
],
[
0,
0,
0
],
[
-8.844331283146269e-9,
-5.700535170557828e-17,
22.010133725061586
],
[
-1.1556686973289945e-9,
5.8767944842422536e-18,
2.876014224938417
]
] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"Be",
"K",
"S",
"S"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
7.1958146,
0,
0
],
[
0,
7.1958146,
0
],
[
0,
0,
5.2547054
]
] | -13.898732
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.03920661
],
[
0,
0,
0.03920661
]
] | 0
| 2.489903
|
pbe
| true
|
84fbac3565467de4cde98ce528464bbc_166_K1Be1S2
|
[
"Ho",
"K",
"Pt",
"Te"
] | 12
|
A3BCD
|
HoKPtTe3
|
Ho1 K1 Pt1 Te3
| 4
|
[
1,
1,
1
] | 3
|
[
[
2.143031856,
-8.804137931,
0
],
[
2.143031856,
8.804137931,
0
],
[
0,
0,
10.390765392
]
] |
oqmd-4932023
|
[
[
2.1430300000000018,
-3.784695142411198e-16,
0
],
[
2.1430300000000018,
-3.784695142411198e-16,
5.19538
],
[
2.1430299999999995,
4.311039999999997,
2.59769
],
[
2.1430299999999995,
-4.3110399999999975,
7.79307
],
[
2.143029999999999,
-8.743879999999999,
2.59769
],
[
2.143029999999999,
8.743879999999999,
7.79307
],
[
2.1430299999999995,
-6.745250000000001,
0.8428100000000005
],
[
2.1430299999999995,
-1.62137,
2.59769
],
[
2.1430299999999995,
-6.745250000000001,
4.35257
],
[
2.1430299999999995,
6.74525,
6.03819
],
[
2.1430299999999995,
1.6213700000000002,
7.79307
],
[
2.1430299999999995,
6.74525,
9.547960000000002
]
] |
[{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Ho",
"Ho",
"K",
"K",
"Pt",
"Pt",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2024-11-01 00:00:00
|
[
0.16666666666666666,
0.16666666666666666,
0.16666666666666666,
0.5
] |
[
[
0.35859745,
0,
0
],
[
0,
0.63311997,
0
],
[
0,
0,
1.03333545
]
] | -53.5501
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00786,
0
],
[
0,
0.00786,
0
],
[
0,
-0.000341,
0
],
[
0,
0.000341,
0
],
[
0,
-0.038046,
0.006038
],
[
0,
0.013428,
0
],
[
0,
-0.038046,
-0.006038
],
[
0,
0.038046,
0.006038
],
[
0,
-0.013428,
0
],
[
0,
0.038046,
-0.006038
]
] | -0.006953
| null |
pbe
| true
|
91e67c692a0e08021f246460879cef37_63_K2Ho2Te6Pt2
|
[
"Nd",
"Sc",
"Y"
] | 4
|
A2BC
|
NdScY2
|
Nd1 Y2 Sc1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.61311444,
0,
0
],
[
2.80655722,
4.8610997,
0
],
[
2.80655722,
1.62036657,
4.58308875
]
] |
agm001098049
|
[
[
2.80655722,
1.6203665674999999,
1.1457721875
],
[
8.41967166,
4.8610997025,
3.4373165625
],
[
0,
0,
0
],
[
5.61311444,
3.2407331349999997,
2.291544375
]
] |
[{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Sc",
"Nd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.0492785,
0,
0
],
[
0,
2.0492785,
0
],
[
0,
0,
2.0492785
]
] | -23.430706
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000827
| 9.84943
|
pbe
| true
|
049d2d212445e8a43edcb32e313cc341_225_Nd1Y2Sc1
|
[
"Be",
"K",
"Sb"
] | 4
|
A2BC
|
Be2KSb
|
K1 Be2 Sb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.04087355,
-0.06376051,
0.00029468
],
[
-2.32962988,
5.57396118,
0.00029468
],
[
0.74917057,
1.1123172,
2.58758503
]
] |
agm004412955
|
[
[
-0.7902296550000001,
3.34313919,
1.293939855
],
[
3.3950220599999996,
0.5242783449999999,
1.293939855
],
[
0,
0,
0
],
[
1.8556218349999998,
2.7551003350000003,
0.00029468
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"Sb",
"K",
"Be",
"Be"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
0.42980686,
-0.02252488,
-0.1686682
],
[
-0.02252488,
0.4115345,
-0.25042698
],
[
-0.16866846,
-0.2504274,
-0.18372051
]
] | -8.750577
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000038
| 2.50854
|
pbe
| true
|
591236c7d4e1ad85650b7c47518cdb99_12_K1Be2Sb1
|
[
"Be",
"K",
"Ta"
] | 3
|
ABC
|
BeKTa
|
Be1 K1 Ta1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.235279,
3.235279
],
[
3.235279,
0,
3.235279
],
[
3.235279,
3.235279,
0
]
] |
oqmd-3485281
|
[
[
1.6176299999999977,
1.6176299999999977,
1.6176299999999977
],
[
0,
0,
0
],
[
4.85291,
4.85291,
4.85291
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}]
|
[
"Be",
"K",
"Ta"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.37768,
0,
0
],
[
0,
0.37768,
0
],
[
0,
0,
0.37768
]
] | -8.15572
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001128
| null |
pbe
| true
|
fdfff08150dcf1e19d9dc1e55d2451c9_216_K1Ta1Be1
|
[
"Be",
"K",
"Tc"
] | 3
|
ABC
|
BeKTc
|
Be1 K1 Tc1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.21865,
3.21865
],
[
3.21865,
0,
3.21865
],
[
3.21865,
3.21865,
0
]
] |
oqmd-3732272
|
[
[
1.609320000000002,
1.609320000000002,
1.609320000000002
],
[
4.827970000000001,
4.827970000000001,
4.827970000000001
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}]
|
[
"Be",
"K",
"Tc"
] |
2024-11-01 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.33782,
0,
0
],
[
0,
1.33782,
0
],
[
0,
0,
1.33782
]
] | -9.44747
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.00012
| null |
pbe
| true
|
16121f79ae55f71312f97cf215a0aacf_216_K1Be1Tc1
|
[
"Ni",
"O",
"P"
] | 4
|
A2BC
|
NiOP2
|
Ni1 P2 O1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
2.79898335,
2.79898335
],
[
2.79898335,
0,
2.79898335
],
[
2.79898335,
2.79898335,
0
]
] |
agm002717167
|
[
[
2.79898335,
2.79898335,
2.79898335
],
[
0,
0,
0
],
[
1.399491675,
1.399491675,
1.399491675
],
[
4.198475025,
4.198475025,
4.198475025
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Ni",
"O",
"P",
"P"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.35613972,
0,
0
],
[
0,
0.35613972,
0
],
[
0,
0,
0.35613972
]
] | -15.64251
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 1.332412
|
pbe
| true
|
11616bec53194b24f737a6c7f3e65056_225_Ni1P2O1
|
[
"Be",
"La",
"Mn"
] | 4
|
A2BC
|
Be2LaMn
|
La1 Mn1 Be2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.1983554,
0,
0
],
[
0,
2.88635672,
0.00199277
],
[
0,
2.86721834,
6.66756413
]
] |
agm004428312
|
[
[
0,
2.869035049402184,
6.073648734244983
],
[
0,
2.874970820597816,
3.928693845755016
],
[
1.5991777,
4.315181295,
5.002167675
],
[
1.5991777,
1.438393765,
1.667389225
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"Be",
"Be",
"Mn",
"La"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
2.8148587,
0,
0
],
[
0,
2.9391062,
0.05623569
],
[
0,
0.05623567,
2.8442864
]
] | -20.762709
|
[
-0.07,
-0.07,
2.674,
0.026
] |
[
[
0,
-0.00360705,
0.00174608
],
[
0,
0.00360705,
-0.00174608
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.552182
| 1.97064
|
pbe
| true
|
cad954a82dadb818c2f5a1126054154a_47_La1Mn1Be2
|
[
"Cd",
"Os",
"Y"
] | 4
|
A2BC
|
Cd2OsY
|
Y1 Cd2 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.15762792,
-0.01058517,
-1e-8
],
[
1.25110386,
5.0035964,
-1e-8
],
[
-3.20436924,
-2.49650823,
3.17816015
]
] |
agm003821724
|
[
[
0,
0,
0
],
[
0.6255502549999998,
2.5017968925000003,
1.589080065
],
[
3.20436589,
2.4965056150000002,
-1e-8
],
[
2.5788122850000006,
-0.005293892499999897,
1.589080065
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Cd",
"Cd",
"Os",
"Y"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
5.0754566,
-0.38140985,
-0.00000588
],
[
-0.38140985,
5.267857,
-0.00000458
],
[
-0.00000588,
-0.00000458,
5.5649924
]
] | -18.86079
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 2.40731
|
pbe
| true
|
9f02ca7409aa9b8e76ad9e28f15331e2_119_Y1Cd2Os1
|
[
"Mg",
"Ni",
"O",
"Si"
] | 64
|
A32B30CD
|
Mg30NiO32Si
|
Mg30 Ni1 O32 Si1
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.536686,
0,
0
],
[
0,
8.540099,
0
],
[
0,
0,
8.540099
]
] |
mp-1036956
|
[
[
0,
0,
4.2700495
],
[
0,
4.2700495,
0
],
[
4.268343,
0,
0
],
[
4.268343,
0,
4.2700495
],
[
4.268343,
4.2700495,
0
],
[
4.268343,
4.2700495,
4.2700495
],
[
0,
2.117978712396,
2.117978712396
],
[
0,
2.117978712396,
6.422120287604
],
[
0,
6.422120287604,
2.117978712396
],
[
0,
6.422120287604,
6.422120287604
],
[
4.268343,
2.13306052723,
2.13306052723
],
[
4.268343,
2.13306052723,
6.407038472769999
],
[
4.268343,
6.407038472769999,
2.13306052723
],
[
4.268343,
6.407038472769999,
6.407038472769999
],
[
2.129920230372,
0,
2.128696536641
],
[
2.129920230372,
0,
6.411402463359
],
[
2.144338693026,
4.2700495,
2.12272700744
],
[
2.144338693026,
4.2700495,
6.41737199256
],
[
6.406765769628,
0,
2.128696536641
],
[
6.406765769628,
0,
6.411402463359
],
[
6.392347306973999,
4.2700495,
2.12272700744
],
[
6.392347306973999,
4.2700495,
6.41737199256
],
[
2.129920230372,
2.128696536641,
0
],
[
2.144338693026,
2.12272700744,
4.2700495
],
[
2.129920230372,
6.411402463359,
0
],
[
2.144338693026,
6.41737199256,
4.2700495
],
[
6.406765769628,
2.128696536641,
0
],
[
6.392347306973999,
2.12272700744,
4.2700495
],
[
6.406765769628,
6.411402463359,
0
],
[
6.392347306973999,
6.41737199256,
4.2700495
],
[
0,
4.2700495,
4.2700495
],
[
0,
0,
0
],
[
2.146071640284,
0,
0
],
[
2.142895993092,
0,
4.2700495
],
[
2.142895993092,
4.2700495,
0
],
[
2.2164139329239996,
4.2700495,
4.2700495
],
[
6.3906143597159994,
0,
0
],
[
6.393790006908,
0,
4.2700495
],
[
6.393790006908,
4.2700495,
0
],
[
6.320272067075999,
4.2700495,
4.2700495
],
[
2.128742167704,
2.135656717326,
2.135656717326
],
[
2.128742167704,
2.135656717326,
6.404442282673999
],
[
2.128742167704,
6.404442282673999,
2.135656717326
],
[
2.128742167704,
6.404442282673999,
6.404442282673999
],
[
6.407943832296,
2.135656717326,
2.135656717326
],
[
6.407943832296,
2.135656717326,
6.404442282673999
],
[
6.407943832296,
6.404442282673999,
2.135656717326
],
[
6.407943832296,
6.404442282673999,
6.404442282673999
],
[
0,
0,
2.1307547005
],
[
0,
0,
6.409344299499999
],
[
0,
4.2700495,
2.05175878475
],
[
0,
4.2700495,
6.48834021525
],
[
4.268343,
0,
2.130199594065
],
[
4.268343,
0,
6.409899405935
],
[
4.268343,
4.2700495,
2.123820140112
],
[
4.268343,
4.2700495,
6.416278859887999
],
[
0,
2.1307547005,
0
],
[
0,
2.05175878475,
4.2700495
],
[
0,
6.409344299499999,
0
],
[
0,
6.48834021525,
4.2700495
],
[
4.268343,
2.130199594065,
0
],
[
4.268343,
2.123820140112,
4.2700495
],
[
4.268343,
6.409899405935,
0
],
[
4.268343,
6.416278859887999,
4.2700495
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Si",
"Ni",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-10-23 04:16:11
|
[
0.46875,
0.015625,
0.5,
0.015625
] |
[
[
3.27078638,
0,
0
],
[
0,
2.57607988,
0
],
[
0,
0,
2.57607988
]
] | -376.326596
|
[
0.004,
0.003,
0.004,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
1.755,
0.033,
0.001,
0.001,
0,
0.033,
0.001,
0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.032,
0.032,
0.001,
0.001,
0.001,
0.001,
0,
0,
0.033,
0.001,
0.033,
0.001,
0.001,
0,
0.001,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00028271,
-0.00028271
],
[
0,
-0.00028271,
0.00028271
],
[
0,
0.00028271,
-0.00028271
],
[
0,
0.00028271,
0.00028271
],
[
0,
-0.00203163,
-0.00203163
],
[
0,
-0.00203163,
0.00203163
],
[
0,
0.00203163,
-0.00203163
],
[
0,
0.00203163,
0.00203163
],
[
0.00515339,
0,
0.00522145
],
[
0.00515339,
0,
-0.00522145
],
[
0.00483636,
0,
-0.00957971
],
[
0.00483636,
0,
0.00957971
],
[
-0.00515339,
0,
0.00522145
],
[
-0.00515339,
0,
-0.00522145
],
[
-0.00483636,
0,
-0.00957971
],
[
-0.00483636,
0,
0.00957971
],
[
0.00515339,
0.00522145,
0
],
[
0.00483636,
-0.00957971,
0
],
[
0.00515339,
-0.00522145,
0
],
[
0.00483636,
0.00957971,
0
],
[
-0.00515339,
0.00522145,
0
],
[
-0.00483636,
-0.00957971,
0
],
[
-0.00515339,
-0.00522145,
0
],
[
-0.00483636,
0.00957971,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.01814856,
0,
0
],
[
0.00584541,
0,
0
],
[
0.00584541,
0,
0
],
[
0.00033226,
0,
0
],
[
0.01814856,
0,
0
],
[
-0.00584541,
0,
0
],
[
-0.00584541,
0,
0
],
[
-0.00033226,
0,
0
],
[
0.00383391,
0.01011734,
0.01011734
],
[
0.00383391,
0.01011734,
-0.01011734
],
[
0.00383391,
-0.01011734,
0.01011734
],
[
0.00383391,
-0.01011734,
-0.01011734
],
[
-0.00383391,
0.01011734,
0.01011734
],
[
-0.00383391,
0.01011734,
-0.01011734
],
[
-0.00383391,
-0.01011734,
0.01011734
],
[
-0.00383391,
-0.01011734,
-0.01011734
],
[
0,
0,
-0.0037439
],
[
0,
0,
0.0037439
],
[
0,
0,
-0.00874742
],
[
0,
0,
0.00874742
],
[
0,
0,
-0.00174683
],
[
0,
0,
0.00174683
],
[
0,
0,
-0.00318306
],
[
0,
0,
0.00318306
],
[
0,
-0.0037439,
0
],
[
0,
-0.00874742,
0
],
[
0,
0.0037439,
0
],
[
0,
0.00874742,
0
],
[
0,
-0.00174683,
0
],
[
0,
-0.00318306,
0
],
[
0,
0.00174683,
0
],
[
0,
0.00318306,
0
]
] | 1.975
| 7.166703
|
pbe
| true
|
4b75ac52261af353bf5e3db797b31cf6_123_Mg30Si1Ni1O32
|
[
"Os",
"Pr"
] | 16
|
A3B
|
OsPr3
|
Os1 Pr3
| 2
|
[
1,
1,
1
] | 3
|
[
[
7.521206265,
0,
0
],
[
0,
9.750606509,
0
],
[
0,
0,
6.541828452
]
] |
oqmd-9692298
|
[
[
4.62605,
2.43765,
0.3471099999999999
],
[
0.8654499999999999,
2.43765,
2.9237999999999995
],
[
6.65576,
7.31295,
3.61803
],
[
2.89516,
7.31295,
6.194720000000001
],
[
0.31065,
7.31295,
0.92074
],
[
2.44995,
0.64571,
1.11846
],
[
2.44995,
4.22959,
1.11846
],
[
6.21056,
0.64571,
2.15245
],
[
6.21056,
4.22959,
2.15245
],
[
4.07126,
7.31295,
2.35017
],
[
3.44995,
2.43765,
4.19166
],
[
1.31065,
5.52102,
4.38938
],
[
1.31065,
9.10489,
4.38938
],
[
5.07125,
5.52102,
5.42337
],
[
5.07125,
9.10489,
5.42337
],
[
7.21055,
2.43765,
5.62109
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}]
|
[
"Os",
"Os",
"Os",
"Os",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr"
] |
2024-11-01 00:00:00
|
[
0.25,
0.75
] |
[
[
8.25474767,
0,
0
],
[
0,
7.49443245,
0
],
[
0,
0,
9.11040337
]
] | -103.433
|
[
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.018282,
0,
0.015337
],
[
-0.018282,
0,
-0.015337
],
[
0.018282,
0,
0.015337
],
[
0.018282,
0,
-0.015337
],
[
-0.010199,
0,
0.021155
],
[
-0.009418,
-0.000224,
-0.016586
],
[
-0.009418,
0.000224,
-0.016586
],
[
-0.009418,
-0.000224,
0.016586
],
[
-0.009418,
0.000224,
0.016586
],
[
-0.010199,
0,
-0.021155
],
[
0.010199,
0,
0.021155
],
[
0.009418,
-0.000224,
-0.016586
],
[
0.009418,
0.000224,
-0.016586
],
[
0.009418,
-0.000224,
0.016586
],
[
0.009418,
0.000224,
0.016586
],
[
0.010199,
0,
-0.021155
]
] | 0.000392
| null |
pbe
| true
|
36abfff5d447e25fc3c4a95e4e3a67b0_62_Pr12Os4
|
[
"Mg",
"Ni",
"O",
"Te"
] | 60
|
A18B5C4D3
|
Mg4Ni5O18Te3
|
Mg8 Ni10 O36 Te6
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.64141548,
-0.03416811,
0.57144351
],
[
4.10080926,
7.6064838,
0.57144351
],
[
0.18381799,
0.10923739,
10.31456764
]
] |
mp-1046508
|
[
[
9.72300383465497,
4.090726049427576,
4.178684479431186
],
[
6.474625388193265,
4.244704379618797,
2.7837602800922783
],
[
4.685123142208643,
1.096867131187146,
7.278770180568814
],
[
6.102686070413318,
4.0236721608945505,
8.673694379907722
],
[
5.136426953879721,
6.705579984109857,
7.940882353110807
],
[
2.4542533096043444,
2.0253844855160734,
8.764384028962839
],
[
9.973858233001073,
6.494056465327522,
2.693070631037161
],
[
4.580880105831985,
6.375435445187059,
3.516572306889193
],
[
9.092296040440061,
3.911878972523473,
10.849226894258496
],
[
1.8111212068290166,
1.4477543661802512,
5.1202270788142465
],
[
4.2736138447134975,
2.6011583145275723,
3.4757679077246775
],
[
11.281386187071712,
5.524231117551037,
9.204862144088075
],
[
8.598428272821161,
5.1712636633207145,
7.981686752275322
],
[
8.549212340884502,
0.1209856419126285,
0.57144351
],
[
7.046839390415624,
2.85836359889622,
5.72872733
],
[
2.681067044992396,
0.4133288418042818,
2.252593087355434
],
[
10.788650996129666,
6.782826619969014,
6.337227581185754
],
[
5.143707361266155,
1.5653531372478036,
0.6082277657415035
],
[
7.685362266424567,
6.642823524744851,
10.567169770669196
],
[
7.79804900437428,
1.4893278502610396,
3.1499949258265496
],
[
7.8902283838036285,
1.5441072264836055,
8.30745973417345
],
[
7.63759391718096,
6.512849898346925,
5.40959963775071
],
[
3.5545410920002367,
4.086416080975565,
6.047855022249291
],
[
3.4175406896514655,
4.1065821392489585,
0.890284317887294
],
[
3.9335206415751136,
0.7422847380441498,
9.104754853359752
],
[
8.126239346123729,
3.379068838367881,
9.026921127537351
],
[
7.527550659509468,
4.804743252498702,
6.322272732907699
],
[
6.89492185083406,
0.9850236883485808,
4.779475324823739
],
[
6.073499005606404,
2.1591878592977407,
2.430533532462649
],
[
8.76489996681767,
2.0962946662573625,
6.677979335176261
],
[
6.572796011726122,
6.022741652337492,
3.8375507498071766
],
[
0.9078065202959021,
0.8555980025730758,
8.496360208714963
],
[
6.230909933750511,
2.2671621825841335,
7.546781202209418
],
[
2.5285010756859494,
3.2691280768514486,
4.549849623140975
],
[
7.396942665509496,
4.871981628873821,
1.2136654790857313
],
[
8.527145982548332,
7.350632946712145,
1.7506984228794629
],
[
11.754151846883268,
7.316017911234044,
8.15958617937707
],
[
9.291141471219719,
5.79890108035243,
9.785664071722675
],
[
5.110828228280171,
3.513413482210674,
10.243789180914268
],
[
4.48254926043661,
4.596905991758394,
2.462665531745204
],
[
3.658614147180482,
5.747794880701461,
5.086680707709072
],
[
3.3911963433403884,
2.29274359037622,
1.6717905882773252
],
[
5.107452742795067,
3.366552845789606,
5.135181927092301
],
[
6.12857938072998,
7.215619913161804,
6.370773952290928
],
[
9.303042943984426,
6.003268340492664,
4.518834387801741
],
[
10.589526673644553,
4.895878123054168,
7.4006906818714455
],
[
11.740576822575292,
7.293183157512479,
2.961094451285037
],
[
6.745595344214733,
5.941765262746207,
8.994789128254796
],
[
3.71116593005431,
5.924568740234183,
10.292776653630623
],
[
7.015143351434645,
0.9921567106863459,
9.936548652205477
],
[
2.3934490145067553,
3.7055638061167917,
9.706756237120537
],
[
4.494026575092459,
4.7873923373080025,
7.619903910192824
],
[
0.8812604824174416,
0.8545900699432494,
3.2978684806229297
],
[
3.5637008863922524,
0.7206440643211566,
4.056763978128554
],
[
3.2060020439105728,
2.3799828036658854,
6.938620272198259
],
[
8.701165696272746,
1.9941084194593188,
1.5209060077945225
],
[
7.956154042213487,
3.2924221723839477,
3.9106734577905824
],
[
8.845929056864254,
7.023382919751338,
6.9076050368590245
],
[
5.948189690313971,
7.253963794544428,
1.1646780063693771
],
[
10.393735232522316,
4.581393343104894,
2.3526998066402487
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"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"
] |
2017-11-28 09:40:50
|
[
0.13333333333333333,
0.16666666666666666,
0.6,
0.1
] |
[] | -327.748376
|
[
0.001,
0.001,
0.001,
0,
0,
0.001,
0.001,
0.001,
1.78,
1.78,
1.769,
1.768,
1.768,
1.778,
1.778,
1.769,
1.78,
1.78,
0.011,
0.012,
0.012,
0.012,
0.011,
0.012,
0.022,
0.06,
0.053,
0.062,
0.059,
0.062,
0.038,
0.038,
0.038,
0.059,
0.037,
0.059,
0.06,
0.087,
0.038,
0.038,
0.037,
0.085,
0.053,
0.038,
0.022,
0.087,
0.039,
0.039,
0.053,
0.062,
0.059,
0.039,
0.059,
0.085,
0.022,
0.062,
0.039,
0.059,
0.053,
0.022
] |
[] | 19.65
| 4.513348
|
pbe
| true
|
097ef5cd3574f276d9509ab62a3f5016_15_Mg8Ni10Te6O36
|
[
"Os",
"Pt"
] | 6
|
A2B
|
Os2Pt
|
Os4 Pt2
| 2
|
[
1,
1,
1
] | 3
|
[
[
1.38437716,
-7.18307908,
0
],
[
1.38437716,
7.18307908,
0
],
[
0,
0,
4.43623948
]
] |
agm005429043
|
[
[
1.38437716,
-3.1328680478708844,
3.32717961
],
[
1.3843771600000003,
-6.349007663915649,
1.10905987
],
[
1.38437716,
6.349007663915649,
3.32717961
],
[
1.38437716,
3.132868047870885,
1.10905987
],
[
1.3843771599999999,
1.590952171420788,
3.32717961
],
[
1.38437716,
-1.5909521714207877,
1.10905987
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Os",
"Os",
"Os",
"Os",
"Pt",
"Pt"
] |
2023-11-16 06:57:59
|
[
0.6666666666666666,
0.3333333333333333
] |
[
[
14.474602,
0,
0
],
[
0,
14.615058,
0
],
[
0,
0,
15.071846
]
] | -56.145579
|
[
0,
0,
0,
0,
0,
0
] |
[
[
0,
-0.02590839,
0
],
[
0,
-0.01814276,
0
],
[
0,
0.01814276,
0
],
[
0,
0.02590839,
0
],
[
0,
-0.0025599,
0
],
[
0,
0.0025599,
0
]
] | -0.000022
| 5.087762
|
pbe
| true
|
5c2c6bfadbc508856466d393555df330_63_Os4Pt2
|
[
"Mg",
"Ni",
"O",
"Ti"
] | 41
|
A24B8C8D
|
MgNi8O24Ti8
|
Mg1 Ni8 O24 Ti8
| 4
|
[
1,
1,
1
] | 3
|
[
[
4.62300041,
0.09668826,
3.16296281
],
[
3.46582829,
8.69480837,
6.44356792
],
[
0.01291643,
0.16222028,
11.00470779
]
] |
mp-2220239
|
[
[
3.284321798814481,
3.6998402125334513,
13.100604373366865
],
[
2.13670211319242,
1.6306751862962265,
4.164597262475194
],
[
0.8881850251834639,
0.5831823526742371,
7.265427880415989
],
[
2.5234362759980007,
5.125564208895835,
5.042443018220776
],
[
2.716820808945442,
5.135198357850741,
10.393443444465984
],
[
5.496123786961422,
3.8190124152858864,
10.178313675708791
],
[
5.222005713421801,
4.133883529397229,
15.606650057463659
],
[
7.270048311036177,
8.23423225056898,
13.250021821923958
],
[
6.918084785444645,
8.316263542634,
18.859022804506857
],
[
0.815633952183666,
0.7162428636843788,
1.7124000576060392
],
[
3.8649020870118216,
6.0086752415379205,
7.3807900634225305
],
[
2.6363573185471862,
1.4224938580245523,
9.543577169619237
],
[
4.110466201030262,
3.0085528446302083,
7.728017026092874
],
[
4.057423550691481,
6.174867235353834,
12.836890086337135
],
[
5.180121105953705,
2.277647580448167,
13.410053925239284
],
[
5.8712931853585415,
7.301561894620114,
10.93075391365657
],
[
5.739133025287049,
7.326153776070573,
16.408792022913545
],
[
1.5829578910077848,
3.354401883905548,
4.987554561974438
],
[
2.097526767719606,
0.4386238659483912,
5.688671747280986
],
[
3.9600032711891995,
2.1050926102297325,
3.9966457604355257
],
[
2.0596472658974876,
2.566126592006468,
7.851375840598061
],
[
4.1233128744602325,
4.259609987101094,
6.107764631823927
],
[
1.6864951569281594,
3.634256206979084,
10.701640545744901
],
[
3.2070580720895343,
7.70377297322276,
8.292360275264157
],
[
4.716903386131536,
1.1651147581619825,
6.927980373461231
],
[
2.1207528633336894,
0.35368212114969166,
11.143512209217736
],
[
3.841484476562082,
4.690360174565971,
8.979414186855394
],
[
4.461766042177514,
2.0913394035197945,
9.615039447599784
],
[
5.917697087305486,
6.36906510492013,
7.358430953503458
],
[
1.688994065075257,
2.663439607187221,
13.302623934809542
],
[
3.78139972893803,
6.924702744273273,
10.93877803145862
],
[
4.285980643709339,
4.395460865157188,
11.571146010764704
],
[
5.915752382866582,
8.646080359093787,
9.358496052293523
],
[
3.2704722380789293,
7.819414911853829,
13.628372468726095
],
[
4.63061521848932,
1.0357050139996582,
12.144384408266745
],
[
6.426660720650378,
5.512428934690114,
10.05202047608405
],
[
3.821350299970367,
4.9651422442407025,
14.532689981376846
],
[
6.072191082274732,
6.458700361437268,
12.86984535855965
],
[
3.6276160273918627,
6.986207406072005,
16.432024629101527
],
[
5.9235868242269865,
8.546907269835561,
14.711307016429906
],
[
6.522111535445184,
5.507021868077537,
15.67429232834344
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Mg",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ti",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2022-04-30 02:02:20
|
[
0.024390243902439025,
0.1951219512195122,
0.5853658536585366,
0.1951219512195122
] |
[
[
1.55585226,
-0.16110194,
0.08468888
],
[
-0.16110143,
1.16046381,
-0.23860598
],
[
0.08468913,
-0.23860609,
1.58613024
]
] | -293.041781
|
[
-0.002,
-0.254,
0.032,
-0.242,
0.04,
-0.149,
-0.01,
0.036,
0.014,
1.764,
1.763,
1.727,
1.767,
1.749,
0.982,
1.746,
1.774,
0.046,
0.032,
0.048,
0.058,
0.048,
0.014,
0.093,
0.066,
0.099,
0.049,
0.059,
0.053,
0.029,
0.046,
0.026,
0.061,
0.047,
0.012,
0.047,
0.025,
0.053,
0.048,
0.06,
0.038
] |
[
[
0.00193678,
0.01619193,
-0.02463342
],
[
0.0207351,
-0.00774459,
-0.01537996
],
[
-0.01329364,
-0.01529118,
0.0030339
],
[
0.00369949,
0.00929756,
-0.00263491
],
[
0.03046028,
-0.01004923,
0.00077148
],
[
-0.01949164,
0.02312197,
-0.01285906
],
[
0.00964271,
-0.01070809,
0.0142531
],
[
0.01479624,
-0.01729315,
-0.01484093
],
[
-0.01142935,
-0.01289056,
0.0189504
],
[
0.00203974,
-0.00712272,
0.00277232
],
[
0.00881537,
-0.00363304,
-0.00292311
],
[
-0.00810276,
-0.00052069,
0.00739679
],
[
0.00637162,
0.0063665,
-0.0010402
],
[
0.00811988,
-0.00350178,
-0.0038272
],
[
-0.01389761,
0.00170962,
-0.01502375
],
[
0.00474955,
-0.01497927,
-0.00109688
],
[
-0.00409598,
-0.00978765,
0.00030327
],
[
0.00956915,
0.00822554,
0.00916609
],
[
-0.00802251,
-0.01752474,
0.02262848
],
[
-0.00362635,
0.00007305,
-0.00201738
],
[
-0.00875343,
-0.01974273,
0.00977966
],
[
0.02336992,
0.01838206,
-0.01705466
],
[
0.00699457,
-0.00061298,
0.02239197
],
[
-0.00710719,
0.00773027,
0.00912695
],
[
-0.01437748,
-0.00164472,
-0.0212417
],
[
0.01387338,
0.00636872,
0.00653155
],
[
-0.01428313,
0.0019159,
0.00485393
],
[
0.00328145,
0.02626663,
-0.00049055
],
[
0.01676723,
0.02227309,
0.00677815
],
[
-0.02038399,
0.0089468,
0.01109632
],
[
-0.02903074,
0.00612091,
0.00587432
],
[
-0.00833609,
0.00226593,
-0.00008804
],
[
-0.00914212,
-0.00532766,
0.01986181
],
[
0.00233929,
0.02015083,
-0.01008043
],
[
-0.01055057,
0.01286796,
-0.02697331
],
[
0.00171091,
-0.01317661,
-0.02230134
],
[
0.00665818,
-0.02638771,
0.00399926
],
[
-0.01338286,
0.00365709,
-0.002044
],
[
0.00034771,
0.01319771,
-0.00987196
],
[
0.00417191,
0.00950029,
0.00364324
],
[
0.01685698,
-0.02669127,
0.02320982
]
] | 13.894
| 6.008955
|
pbe
| true
|
299b1f8ba0fd7b7503f6534dc4186438_1_Mg1Ti8Ni8O24
|
[
"Os",
"Rh"
] | 3
|
A2B
|
OsRh2
|
Os1 Rh2
| 2
|
[
1,
1,
1
] | 3
|
[
[
2.1633118,
-3.74696596,
0
],
[
2.1633118,
3.74696596,
0
],
[
0,
0,
2.6634007
]
] |
agm005446466
|
[
[
0,
0,
1.33170035
],
[
2.1633118,
1.2489886783131063,
0
],
[
2.1633118,
-1.2489886783131066,
0
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Os",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
14.303525,
0,
0
],
[
0,
14.303525,
0
],
[
0,
0,
14.506879
]
] | -25.106742
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000096
| 3.17439
|
pbe
| true
|
e7a881151d533fe6106485cdf3d70a77_191_Os1Rh2
|
[
"Cd",
"Os",
"Zn"
] | 4
|
A2BC
|
CdOsZn2
|
Zn2 Cd1 Os1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.15578335,
0,
0
],
[
0,
3.15578335,
0
],
[
0,
0,
6.47697437
]
] |
agm004108109
|
[
[
0,
0,
3.2754578842434476
],
[
1.577891675,
1.577891675,
5.130829098554121
],
[
0,
0,
6.397489912077515
],
[
1.577891675,
1.577891675,
1.3886590301249158
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cd",
"Os",
"Zn",
"Zn"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
6.862407,
0,
0
],
[
0,
6.862407,
0
],
[
0,
0,
7.124033
]
] | -13.226713
|
[
0.002,
0.175,
0.003,
0.004
] |
[
[
0,
0,
-0.00237638
],
[
0,
0,
-0.00448834
],
[
0,
0,
0.00295798
],
[
0,
0,
0.00390674
]
] | 0.196466
| 3.416585
|
pbe
| true
|
930ce4c8c6f7023682444b2328e42c2f_99_Zn2Cd1Os1
|
[
"Mg",
"Ni",
"O",
"Y"
] | 64
|
A32B30CD
|
Mg30NiO32Y
|
Mg30 Ni1 O32 Y1
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.54838399,
0,
0
],
[
0,
8.59340835,
0
],
[
0,
0,
8.59340835
]
] |
mp-1037774
|
[
[
0,
0,
0
],
[
0,
0,
4.296704175
],
[
0,
4.296704175,
0
],
[
4.274191995,
0,
0
],
[
4.274191995,
0,
4.296704175
],
[
4.274191995,
4.296704175,
0
],
[
4.274191995,
4.296704175,
4.296704175
],
[
0,
2.2307477491778043,
2.2307477491778043
],
[
0,
2.2307477491778043,
6.362660600822196
],
[
0,
6.362660600822196,
2.2307477491778043
],
[
0,
6.362660600822196,
6.362660600822196
],
[
4.274191995,
2.163494532353535,
2.163494532353535
],
[
4.274191995,
2.163494532353535,
6.429913817646465
],
[
4.274191995,
6.429913817646465,
2.163494532353535
],
[
4.274191995,
6.429913817646465,
6.429913817646465
],
[
2.1820386134243854,
0,
2.211320544986876
],
[
2.1820386134243854,
0,
6.382087805013125
],
[
2.1189599169944957,
4.296704175,
2.174348178967752
],
[
2.1189599169944957,
4.296704175,
6.419060171032249
],
[
6.366345376575614,
0,
2.211320544986876
],
[
6.366345376575614,
0,
6.382087805013125
],
[
6.429424073005504,
4.296704175,
2.174348178967752
],
[
6.429424073005504,
4.296704175,
6.419060171032249
],
[
2.1820386134243854,
2.211320544986876,
0
],
[
2.1189599169944957,
2.174348178967752,
4.296704175
],
[
2.1820386134243854,
6.382087805013125,
0
],
[
2.1189599169944957,
6.419060171032249,
4.296704175
],
[
6.366345376575614,
2.211320544986876,
0
],
[
6.429424073005504,
2.174348178967752,
4.296704175
],
[
6.366345376575614,
6.382087805013125,
0
],
[
6.429424073005504,
6.419060171032249,
4.296704175
],
[
0,
4.296704175,
4.296704175
],
[
2.223345516153984,
0,
0
],
[
2.168914877871418,
0,
4.296704175
],
[
2.168914877871418,
4.296704175,
0
],
[
2.2045540310479663,
4.296704175,
4.296704175
],
[
6.325038473846015,
0,
0
],
[
6.379469112128582,
0,
4.296704175
],
[
6.379469112128582,
4.296704175,
0
],
[
6.343829958952033,
4.296704175,
4.296704175
],
[
2.1318366897339924,
2.1434590007855103,
2.1434590007855103
],
[
2.1318366897339924,
2.1434590007855103,
6.449949349214491
],
[
2.1318366897339924,
6.449949349214491,
2.1434590007855103
],
[
2.1318366897339924,
6.449949349214491,
6.449949349214491
],
[
6.416547300266007,
2.1434590007855103,
2.1434590007855103
],
[
6.416547300266007,
2.1434590007855103,
6.449949349214491
],
[
6.416547300266007,
6.449949349214491,
2.1434590007855103
],
[
6.416547300266007,
6.449949349214491,
6.449949349214491
],
[
0,
0,
2.216932814046177
],
[
0,
0,
6.376475535953824
],
[
0,
4.296704175,
2.027633777549037
],
[
0,
4.296704175,
6.565774572450963
],
[
4.274191995,
0,
2.152508375382561
],
[
4.274191995,
0,
6.440899974617439
],
[
4.274191995,
4.296704175,
2.1384626213026534
],
[
4.274191995,
4.296704175,
6.454945728697347
],
[
0,
2.216932814046177,
0
],
[
0,
2.027633777549037,
4.296704175
],
[
0,
6.376475535953824,
0
],
[
0,
6.565774572450963,
4.296704175
],
[
4.274191995,
2.152508375382561,
0
],
[
4.274191995,
2.1384626213026534,
4.296704175
],
[
4.274191995,
6.440899974617439,
0
],
[
4.274191995,
6.454945728697347,
4.296704175
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Ni",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2018-05-29 18:55:27
|
[
0.46875,
0.015625,
0.5,
0.015625
] |
[
[
-1.39361298,
0,
0
],
[
0,
1.46047487,
0
],
[
0,
0,
1.46047487
]
] | -384.699957
|
[
0,
0,
0,
0,
0,
0,
0.002,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.967,
0,
0,
0,
0.01,
0,
0,
0,
0.01,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.004,
0.004,
0,
0,
0,
0,
0,
0.004,
0,
0.004,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.02184904,
0.02184904
],
[
0,
0.02184904,
-0.02184904
],
[
0,
-0.02184904,
0.02184904
],
[
0,
-0.02184904,
-0.02184904
],
[
0,
-0.03159241,
-0.03159241
],
[
0,
-0.03159241,
0.03159241
],
[
0,
0.03159241,
-0.03159241
],
[
0,
0.03159241,
0.03159241
],
[
0.03293177,
0,
0.01017314
],
[
0.03293177,
0,
-0.01017314
],
[
-0.03582915,
0,
-0.00461874
],
[
-0.03582915,
0,
0.00461874
],
[
-0.03293177,
0,
0.01017314
],
[
-0.03293177,
0,
-0.01017314
],
[
0.03582915,
0,
-0.00461874
],
[
0.03582915,
0,
0.00461874
],
[
0.03293177,
0.01017314,
0
],
[
-0.03582915,
-0.00461874,
0
],
[
0.03293177,
-0.01017314,
0
],
[
-0.03582915,
0.00461874,
0
],
[
-0.03293177,
0.01017314,
0
],
[
0.03582915,
-0.00461874,
0
],
[
-0.03293177,
-0.01017314,
0
],
[
0.03582915,
0.00461874,
0
],
[
0,
0,
0
],
[
-0.04494977,
0,
0
],
[
0.03919798,
0,
0
],
[
0.03919798,
0,
0
],
[
0.0112066,
0,
0
],
[
0.04494977,
0,
0
],
[
-0.03919798,
0,
0
],
[
-0.03919798,
0,
0
],
[
-0.0112066,
0,
0
],
[
0.01867608,
0.01093499,
0.01093499
],
[
0.01867608,
0.01093499,
-0.01093499
],
[
0.01867608,
-0.01093499,
0.01093499
],
[
0.01867608,
-0.01093499,
-0.01093499
],
[
-0.01867608,
0.01093499,
0.01093499
],
[
-0.01867608,
0.01093499,
-0.01093499
],
[
-0.01867608,
-0.01093499,
0.01093499
],
[
-0.01867608,
-0.01093499,
-0.01093499
],
[
0,
0,
-0.05289921
],
[
0,
0,
0.05289921
],
[
0,
0,
-0.0197625
],
[
0,
0,
0.0197625
],
[
0,
0,
0.01249649
],
[
0,
0,
-0.01249649
],
[
0,
0,
0.04383725
],
[
0,
0,
-0.04383725
],
[
0,
-0.05289921,
0
],
[
0,
-0.0197625,
0
],
[
0,
0.05289921,
0
],
[
0,
0.0197625,
0
],
[
0,
0.01249649,
0
],
[
0,
0.04383725,
0
],
[
0,
-0.01249649,
0
],
[
0,
-0.04383725,
0
]
] | 1.005
| 7.090705
|
pbe
| true
|
ccaa246cf1d2ed9c87e3a4246508e736_123_Y1Mg30Ni1O32
|
[
"Ho",
"O",
"P",
"Sr"
] | 10
|
A6B2CD
|
HoO6PSr2
|
Sr2 Ho1 P1 O6
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.58020915,
0,
0
],
[
2.79010457,
4.83260288,
0
],
[
2.79010457,
1.61086763,
4.5562217
]
] |
agm002303687
|
[
[
2.7901045725,
1.6108676274999998,
1.139055425
],
[
8.3703137175,
4.8326028825,
3.417166275
],
[
0,
0,
0
],
[
5.5802091427913165,
4.644893761513242,
3.284435882426544
],
[
6.812700565209129,
2.5101560028477197,
3.284435882426544
],
[
4.347717724790872,
3.9333145071522795,
1.271785817573456
],
[
6.812700565209129,
3.9333145071522795,
1.271785817573456
],
[
5.580209147208684,
1.7985767484867565,
1.271785817573456
],
[
4.347717724790872,
2.5101560028477197,
3.284435882426544
],
[
5.580209145,
3.2217352549999996,
2.27811085
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Sr",
"Sr",
"Ho",
"O",
"O",
"O",
"O",
"O",
"O",
"P"
] |
2023-11-16 06:57:59
|
[
0.1,
0.6,
0.1,
0.2
] |
[
[
0.0542577,
0,
0
],
[
0,
0.0542577,
0
],
[
0,
0,
0.0542577
]
] | -71.28244
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00151254,
-0.00106953
],
[
-0.0013099,
0.00075627,
-0.00106953
],
[
0.0013099,
-0.00075627,
0.00106953
],
[
-0.0013099,
-0.00075627,
0.00106953
],
[
0,
0.00151254,
0.00106953
],
[
0.0013099,
0.00075627,
-0.00106953
],
[
0,
0,
0
]
] | -0
| 0
|
pbe
| true
|
4e009c3ade9a4a18594e79ba4f320a7d_225_Sr2Ho1P1O6
|
[
"Be",
"La",
"Pb"
] | 6
|
A4BC
|
BeLa4Pb
|
La4 Be1 Pb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
4.57140183,
4.57140183
],
[
4.57140183,
0,
4.57140183
],
[
4.57140183,
4.57140183,
0
]
] |
agm005426536
|
[
[
5.704464870467952,
3.438338835246067,
5.704464870467952
],
[
3.438338835246067,
5.704464870467952,
5.704464870467952
],
[
5.704464870467952,
5.704464870467952,
3.438338835246067
],
[
3.438338835246067,
3.438338835246067,
3.438338835246067
],
[
0,
0,
0
],
[
6.857102745000001,
6.857102745000001,
6.857102745000001
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"La",
"La",
"La",
"La",
"Be",
"Pb"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] |
[
[
0.29260746,
0,
0
],
[
0,
0.29260746,
0
],
[
0,
0,
0.29260746
]
] | -24.429927
|
[
0.001,
0.001,
0.001,
0.001,
0,
0
] |
[
[
0.00052574,
-0.00052574,
0.00052574
],
[
-0.00052574,
0.00052574,
0.00052574
],
[
0.00052574,
0.00052574,
-0.00052574
],
[
-0.00052574,
-0.00052574,
-0.00052574
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.007672
| 9.85885
|
pbe
| true
|
b0d8544bf947b36e7225f07bd3654116_216_La4Be1Pb1
|
[
"Mg",
"Np",
"O",
"Pm"
] | 20
|
A6B2CD
|
MgNpO6Pm2
|
Pm4 Mg2 Np2 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.65202764,
-0.00005273,
0.06899621
],
[
-0.00005513,
5.88114733,
0.00016944
],
[
0.15030084,
0.0002774,
8.41051869
]
] |
agm004968928
|
[
[
0.1773116493720361,
5.5477597228417785,
2.134346357584474
],
[
3.0784505036147056,
3.274413530631814,
6.372592032568802
],
[
5.6249617006279635,
0.33361227715822167,
6.345337982415526
],
[
2.723822846385294,
2.606958469368186,
2.1070923074311976
],
[
2.82601382,
-0.000026365,
0.034498105
],
[
0.075122855,
2.940712365,
4.205344065
],
[
2.90116424,
0.00011233500000000001,
4.23975745
],
[
-0.000027565,
2.940573665,
0.00008472
],
[
1.7469801687214785,
4.14131476219971,
0.593101143663544
],
[
4.64891637653842,
4.681597509655034,
4.830385085501933
],
[
4.055293181278521,
1.74005723780029,
7.886583196336455
],
[
1.153356973461581,
1.1997744903449663,
3.6492992544980662
],
[
1.7176111263141405,
4.102393818027273,
3.6075117348256427
],
[
4.617689471541004,
4.718943955745962,
7.844999462752062
],
[
4.084662223685859,
1.778978181972728,
4.872172605174357
],
[
1.1845838784589962,
1.162428044254038,
0.634684877247938
],
[
4.9411537119260185,
3.283327968637182,
2.1844291169998935
],
[
2.190474255195666,
5.538829718777438,
6.354143267327384
],
[
0.8611196380739813,
2.5980440313628184,
6.295255223000106
],
[
3.611799094804334,
0.3425422812225622,
2.125541072672616
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Np", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Np"]}, {"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"]}]
|
[
"Pm",
"Pm",
"Pm",
"Pm",
"Mg",
"Mg",
"Np",
"Np",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.1,
0.6,
0.2
] |
[
[
0.84004265,
0.01008097,
0.00632947
],
[
0.01008073,
0.76159734,
0.00358948
],
[
0.0063296,
0.00358963,
0.8507066
]
] | -169.071149
|
[
0.022,
0.022,
0.022,
0.022,
-0.001,
-0.001,
3.05,
3.052,
-0.03,
-0.03,
-0.03,
-0.03,
-0.027,
-0.027,
-0.027,
-0.027,
-0.025,
-0.025,
-0.025,
-0.025
] |
[
[
-0.00155188,
-0.00378808,
-0.00305878
],
[
-0.00122223,
-0.0031884,
-0.00163254
],
[
0.00155188,
0.00378808,
0.00305878
],
[
0.00122223,
0.0031884,
0.00163254
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00251101,
-0.00227643,
-0.00225519
],
[
0.00062968,
-0.00114671,
0.00420607
],
[
0.00251101,
0.00227643,
0.00225519
],
[
-0.00062968,
0.00114671,
-0.00420607
],
[
-0.00120391,
-0.00167029,
-0.0034068
],
[
0.00231503,
-0.00358224,
0.00292549
],
[
0.00120391,
0.00167029,
0.0034068
],
[
-0.00231503,
0.00358224,
-0.00292549
],
[
0.00251074,
0.0005076,
-0.00667456
],
[
-0.00084187,
-0.00234638,
0.00584129
],
[
-0.00251074,
-0.0005076,
0.00667456
],
[
0.00084187,
0.00234638,
-0.00584129
]
] | 6.000001
| 20.293962
|
pbe
| true
|
a16dc1091646153e23b2b115dd24d8ab_14_Pm4Mg2Np2O12
|
[
"Mg",
"O",
"P",
"Sn"
] | 30
|
A10B2C2D
|
MgO10P2Sn2
|
Mg2 O20 P4 Sn4
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.7277436,
0.17248146,
-1.55535537
],
[
-3.41509528,
5.79908632,
-1.55535538
],
[
0.02786306,
0.0502277,
9.17704555
]
] |
mp-1043442
|
[
[
3.3891370262031493,
0.1317853437084252,
3.8002022908825954
],
[
0.8394957762031487,
1.5133227087084251,
-0.788320486617405
],
[
3.7829484551794565,
3.750522620455173,
0.015631018879442366
],
[
0.34876509492566693,
3.697526818992999,
5.307737706095018
],
[
5.474116305590415,
0.8214642762599058,
0.7192149361619256
],
[
3.729006541675828,
3.813288359793127,
4.604153793812525
],
[
0.13961546813116077,
0.26544231655649436,
5.2844935065387375
],
[
4.045652868629883,
1.3290215676345896,
6.960354348297112
],
[
1.5076884604620937,
2.7040813600555627,
2.3718315708086237
],
[
-0.7420247800366276,
4.626285998977468,
-0.8593846459497505
],
[
1.9890152599523538,
3.2747664406273103,
1.0245764172414367
],
[
2.1898446256548922,
4.055428693596399,
5.7220476104645615
],
[
0.06021518913863302,
3.524528966237604,
7.5830123251486246
],
[
4.275021813215618,
2.039476914469402,
5.613099194481515
],
[
0.6803349377015799,
1.4637359125665643,
1.9759037366983747
],
[
0.6972241549883744,
3.8409866655899587,
3.0955593419631673
],
[
-1.5103700735197745,
3.3628772597553356,
4.977625613988709
],
[
2.759266021667619,
4.866118957994411,
-1.1662525334210467
],
[
4.803156459413897,
2.5728865581015232,
1.1335248380548058
],
[
-1.1767233916841324,
4.09376272719627,
0.5216243573353143
],
[
0.7399505278337402,
1.6446343382590436,
5.616019617449102
],
[
0.016226605165237478,
5.769591021958607,
5.009071134396885
],
[
3.2305877499304785,
5.58631534859745,
3.5547917755873786
],
[
-1.8897079718699155,
5.155289586178029,
7.3891998051779035
],
[
-2.246996607918285,
5.320648520421574,
2.8006770298393815
],
[
5.411365101778884,
1.1930375432286453,
-1.492963428375345
],
[
5.480093850915656,
0.48508124037797595,
2.9944895555059117
],
[
3.0047241003389242,
2.000504511308382,
-1.257904139223575
],
[
0.11027837883774495,
5.865702071546043,
-0.5278585347909653
],
[
2.6562647771335133,
2.2266498634340586,
3.3306186354191376
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Mg",
"Mg",
"Sn",
"Sn",
"Sn",
"Sn",
"P",
"P",
"P",
"P",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2017-12-03 22:53:06
|
[
0.06666666666666667,
0.6666666666666666,
0.13333333333333333,
0.13333333333333333
] |
[] | -198.803312
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 3.762346
|
pbe
| true
|
f8282751bf385f85f41c5b4b9c7d9302_43_Mg2Sn4P4O20
|
[
"Mg",
"O",
"P",
"Sn"
] | 56
|
A9B2C2D
|
MgO9P2Sn2
|
Mg4 O36 P8 Sn8
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.486994,
-0.00001289,
-0.00001192
],
[
-0.00001568,
8.07846234,
0.0000108
],
[
-0.00001911,
0.0000204,
16.07884622
]
] |
mp-1049302
|
[
[
4.865218925971006,
0.0596967853782502,
12.982782843773174
],
[
4.865207640593826,
3.9790558319313787,
4.942992265900134
],
[
1.6217243901624756,
4.098915091975983,
11.135606505558712
],
[
1.621726856302307,
8.018332061928463,
3.096487219567523
],
[
4.865227028615765,
3.0445491478438647,
14.226389920138345
],
[
1.6217427545923204,
5.033577934320358,
1.853513167465256
],
[
1.621711641717098,
7.083748465004074,
9.891959012655358
],
[
4.865250748814612,
0.9943481587695979,
6.185893057297293
],
[
3.2431094858099594,
8.07827291861928,
0.000046163073419799996
],
[
3.243815307066675,
4.039110920057199,
8.039518057563907
],
[
6.486622091473196,
4.038941048867705,
8.039300983362843
],
[
0.00031489752193550005,
8.078243655492225,
0.000109040850605
],
[
1.6217344746450137,
3.1723235473571614,
15.025428525456334
],
[
4.865238484686682,
4.906847191860451,
1.054876534692177
],
[
4.8652249121534945,
7.2115811376978405,
9.092820417016023
],
[
1.621752526662246,
0.867645500662813,
6.984483687340498
],
[
4.865232149465018,
3.2162358898810166,
11.383980075893744
],
[
4.8652324698618,
0.8225811745338966,
3.3432180961289437
],
[
1.6217068273936692,
7.255471502090678,
12.73435034296007
],
[
1.6217397094313477,
4.86181113504308,
4.696179790773146
],
[
0.3153152067098717,
4.6705237350494375,
5.519676284414237
],
[
3.5586978691635487,
3.4074289555235286,
10.560659944780356
],
[
6.171652331073196,
0.6312391532548218,
2.5196998668880255
],
[
2.9282766928316954,
7.446583507358503,
13.55766230252884
],
[
6.171805528612536,
3.407426348323697,
10.56071447408121
],
[
2.9281668893639754,
4.670559420202825,
5.519678075621044
],
[
0.3151271273966375,
7.4465801365970155,
13.557621601104746
],
[
3.558807135287442,
0.6312558973346307,
2.5197181742971644
],
[
1.6217032200740467,
2.191168859533229,
7.774967361712841
],
[
4.865195401703353,
5.889293054166344,
8.300370944701081
],
[
4.865258327524189,
6.230300766280688,
0.264259889672035
],
[
1.621727536551097,
1.8500167937186298,
15.817852916666439
],
[
4.865198713718184,
1.1123901052396123,
14.733933643991586
],
[
1.6217255957739258,
6.965573549940927,
1.3461421302854943
],
[
1.6217972772284237,
5.151577551518545,
9.38442973872631
],
[
4.865295502382545,
2.9263249464146326,
6.6933187829575695
],
[
4.865221672584791,
1.843376316120264,
12.12534988227875
],
[
1.6217239142622213,
6.2346176331734355,
3.9546641492302466
],
[
1.6217367753145255,
5.882655286268321,
11.992861258983526
],
[
4.865244622502496,
2.195433662524848,
4.084672771345708
],
[
2.8261565828028243,
0.7555822085465377,
6.01059445223179
],
[
6.0695984557905085,
7.322642034274127,
10.066817776530593
],
[
3.66082668989016,
4.794804002200433,
2.028787337441481
],
[
0.4173466825029731,
3.2834307863614893,
14.051421011731044
],
[
3.66083396147593,
7.322696422344475,
10.066797923699024
],
[
0.41736179434998044,
0.755585459984358,
6.010554018464359
],
[
2.8261035869651487,
3.2834208298311403,
14.051426715251287
],
[
6.06964119888164,
4.794787825128399,
2.028784197482138
],
[
4.865229341420228,
3.6935296670408713,
0.0861313417962036
],
[
1.6217326419221965,
0.2292637313458748,
11.549244122236068
],
[
1.6217301863522209,
3.8095618794034722,
3.5110601717412235
],
[
4.865234601723733,
4.268486922789453,
12.569094228133324
],
[
4.865261635263784,
0.3476044349755092,
8.125223578011783
],
[
1.6217236488482492,
7.732893754941428,
7.953341270362349
],
[
1.6217382976821673,
4.386805742644268,
15.99302408241439
],
[
4.865228581237126,
7.848822713282785,
4.528383487011889
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"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"
] |
2017-12-06 18:51:50
|
[
0.07142857142857142,
0.6428571428571429,
0.14285714285714285,
0.14285714285714285
] |
[] | -371.255743
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[] | 0
| 3.316867
|
pbe
| true
|
53af12a67ae4ff77902e53b37b3d68e1_62_Mg4Sn8P8O36
|
[
"Mg",
"O",
"P",
"Ti"
] | 36
|
A12B4CD
|
MgO12P4Ti
|
Mg2 O24 P8 Ti2
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.88943137,
-0.00923348,
-2.48590672
],
[
-3.01450208,
6.57500713,
-1.12552772
],
[
0.0668874,
0.03035006,
9.99170033
]
] |
mp-1045598
|
[
[
2.0488841292255837,
6.302997761189385,
4.65680508317991
],
[
1.908043736647788,
0.2753117537218983,
1.7277803832562075
],
[
1.9755994578909957,
3.291169214790366,
3.1943808541162726
],
[
0.4406269739724738,
6.564161589847726,
-2.3687027750402923
],
[
2.6428955457314505,
2.075219091580871,
6.433366425587159
],
[
-2.0160456510943963,
4.6469493145723355,
6.115926860325037
],
[
1.3098844579210445,
4.498814555387445,
-0.054255501947744214
],
[
5.973839327054547,
1.9309096762381397,
0.26558387094617286
],
[
3.107815530988271,
4.78120301857126,
-2.5179587660725677
],
[
-0.7826574843118348,
4.923396864781448,
3.4258790738851097
],
[
0.8520824811515597,
1.7921826421435798,
8.901443653198541
],
[
4.734726422816456,
1.6562196635508764,
2.957805931622522
],
[
1.3449078984697824,
2.0604955884984566,
7.384704979691978
],
[
5.249342641694602,
3.0762121794403683,
3.541717179253974
],
[
2.611248048643767,
4.50810504867571,
-1.0024122690291766
],
[
-1.2886552385795393,
3.501852499140786,
2.8378406438479153
],
[
3.518846578190258,
3.3181629180546794,
6.978258882520885
],
[
-1.8574489118378692,
5.177873445200784,
4.599601130346859
],
[
0.434116316974088,
3.2565133883922512,
-0.6025683607488315
],
[
5.80098428132995,
1.3946963949851385,
1.778160456985116
],
[
2.1659164422325325,
2.3116673669260295,
5.048558768076371
],
[
-1.0263785252920608,
5.285402576348985,
7.02111125609073
],
[
1.7774899779597697,
4.261107524451619,
1.3335508123476172
],
[
4.992089381701635,
1.2959733483789482,
-0.6508785492962502
],
[
3.4756667183150824,
0.8331991429310575,
6.68875773877947
],
[
3.403176278577032,
4.791060627235595,
3.9765030834620188
],
[
0.4820362739723192,
5.743811267869856,
-0.31235935604376575
],
[
0.5565877228036026,
1.7840694505263401,
2.4158705923502164
],
[
2.023420668884381,
5.365334056295452,
6.638413733078243
],
[
0.6055079561022662,
4.771640423978863,
4.037899134031459
],
[
1.939623115694483,
1.2163792539169553,
-0.2533260630313585
],
[
3.345072899402282,
1.8119367641561943,
2.350439028494416
],
[
-2.5141932893993837,
5.544197775930301,
0.017637505052870123
],
[
-0.996377853485405,
5.958968559535686,
2.3965315354750043
],
[
6.479161680270333,
1.021069325527771,
6.370244256333445
],
[
4.948629063611801,
0.6215655163342798,
3.988215206636375
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Mg",
"Mg",
"Ti",
"Ti",
"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"
] |
2017-11-26 18:50:10
|
[
0.05555555555555555,
0.6666666666666666,
0.2222222222222222,
0.05555555555555555
] |
[] | -262.670806
|
[
0.001,
0.001,
1.665,
1.657,
0.012,
0.011,
0.012,
0.011,
0.006,
0.006,
0.006,
0.006,
0.002,
0.001,
0.002,
0.002,
0.003,
0.003,
0.003,
0.003,
-0.003,
-0.004,
-0.003,
-0.004,
0,
-0.001,
0,
-0.001,
-0.002,
-0.001,
-0.002,
-0.001,
0,
0,
0,
0
] |
[] | 3.391
| 6.174971
|
pbe
| true
|
7600627e332b8b41e191dc511e22ee77_1_Mg2Ti2P8O24
|
[
"Ni",
"O",
"Ta"
] | 4
|
A2BC
|
Ni2OTa
|
Ta1 Ni2 O1
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
2.88319413,
2.88319413
],
[
2.88319413,
0,
2.88319413
],
[
2.88319413,
2.88319413,
0
]
] |
agm002716579
|
[
[
1.441597065,
1.441597065,
1.441597065
],
[
4.324791195,
4.324791195,
4.324791195
],
[
0,
0,
0
],
[
2.88319413,
2.88319413,
2.88319413
]
] |
[{"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": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Ni",
"Ni",
"O",
"Ta"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
1.1461684,
0,
0
],
[
0,
1.1461684,
0
],
[
0,
0,
1.1461684
]
] | -17.901729
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000049
| 5.819992
|
pbe
| true
|
ab618707fbf2482dd566a966eb6b9210_225_Ta1Ni2O1
|
[
"Os",
"Rh"
] | 6
|
A5B
|
OsRh5
|
Os1 Rh5
| 2
|
[
1,
1,
1
] | 3
|
[
[
4.73089874,
0,
0
],
[
-2.36544937,
4.09707849,
0
],
[
0,
0,
4.39307005
]
] |
agm003198402
|
[
[
1.576966254551498,
2.7313856736569284,
2.196535025
],
[
2.348424923375692,
4.067591283487267,
0
],
[
2.348424947030186,
1.3951800228558053,
0
],
[
0.03404886959412245,
2.7313856736569284,
0
],
[
1.576966230897004,
0,
2.196535025
],
[
-0.788483115448502,
1.3656928163430717,
2.196535025
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Os",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.16666666666666666,
0.8333333333333334
] |
[
[
15.635207,
0,
0
],
[
0,
15.635207,
0
],
[
0,
0,
16.073267
]
] | -47.753408
|
[
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00031011,
0.00053713,
0
],
[
0.00031011,
-0.00053713,
0
],
[
-0.00062023,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000007
| 8.237927
|
pbe
| true
|
52e94ea71fc24835963b7f02a593099f_189_Os1Rh5
|
[
"Ni",
"O",
"Ta"
] | 4
|
A2BC
|
NiO2Ta
|
Ta1 Ni1 O2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
2.66090134,
2.66090134
],
[
2.66090134,
0,
2.66090134
],
[
2.66090134,
2.66090134,
0
]
] |
agm002717437
|
[
[
0,
0,
0
],
[
1.33045067,
1.33045067,
1.33045067
],
[
3.99135201,
3.99135201,
3.99135201
],
[
2.66090134,
2.66090134,
2.66090134
]
] |
[{"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": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Ni",
"O",
"O",
"Ta"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
0.82649666,
0,
0
],
[
0,
0.82649666,
0
],
[
0,
0,
0.82649666
]
] | -27.10651
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001
| 2.813339
|
pbe
| true
|
7a7a64d9d0ca9129f28037248cb4bb6d_225_Ta1Ni1O2
|
[
"Ni",
"O",
"Te"
] | 4
|
A2BC
|
NiO2Te
|
Ni1 Te1 O2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
2.82637556,
2.82637556
],
[
2.82637556,
0,
2.82637556
],
[
2.82637556,
2.82637556,
0
]
] |
agm002718627
|
[
[
0,
0,
0
],
[
2.82637556,
2.82637556,
2.82637556
],
[
1.41318778,
1.41318778,
1.41318778
],
[
4.23956334,
4.23956334,
4.23956334
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Ni",
"Te",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
1.2492077,
0,
0
],
[
0,
1.2492077,
0
],
[
0,
0,
1.2492077
]
] | -14.290817
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013
| 0.86843
|
pbe
| true
|
77bcc5953e6b7f64b40886919e32ae6b_225_Ni1Te1O2
|
[
"Be",
"La",
"Pr"
] | 4
|
A2BC
|
BeLaPr2
|
La1 Pr2 Be1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.57763782,
0,
0
],
[
1.78881891,
3.09832523,
0
],
[
1.78881891,
1.03277508,
11.83066852
]
] |
agm002008434
|
[
[
1.7888207167070993,
1.0327761222727136,
8.884428041190043
],
[
5.366454923292902,
3.098324187727286,
2.946240478809958
],
[
0,
0,
0
],
[
3.57763782,
2.065550155,
5.91533426
]
] |
[{"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": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"Pr",
"Pr",
"Be",
"La"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
0.10617287,
0,
0
],
[
0,
0.10617287,
0
],
[
0,
0,
0.24050777
]
] | -15.401618
|
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00292342
],
[
0,
0,
0.00292342
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000068
| 4.77983
|
pbe
| true
|
b55dcdccebedc078a75775b784a603fa_166_La1Pr2Be1
|
[
"Ni",
"Os",
"Rh"
] | 4
|
A2BC
|
NiOsRh2
|
Ni1 Os1 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.56156051,
0,
0
],
[
0,
4.56156051,
0
],
[
0,
0,
2.68414083
]
] |
agm004295990
|
[
[
2.280780255,
0,
1.342070415
],
[
0,
2.280780255,
1.342070415
],
[
0,
0,
0
],
[
2.280780255,
2.280780255,
0
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Ni",
"Os",
"Rh",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
-1.6198533,
0,
0
],
[
0,
-1.6198533,
0
],
[
0,
0,
-1.2367828
]
] | -30.410281
|
[
0.435,
0.536,
0.152,
0.152
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.279151
| 5.529348
|
pbe
| true
|
592792992383a7077a265d92552bbc51_123_Ni1Os1Rh2
|
[
"Al",
"H",
"Rh"
] | 8
|
A2BC
|
AlH2Rh
|
Al2 H4 Rh2
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.99266798,
0,
0
],
[
0,
3.99266798,
0
],
[
1.99633399,
1.99633399,
4.52173826
]
] |
agm002839452
|
[
[
3.0654344049192415,
0.998166995,
1.130434565
],
[
0.9272335750807583,
2.9945009849999997,
1.130434565
],
[
2.9945009849999997,
2.9235675650807584,
3.3913036950000004
],
[
4.990834974999999,
5.061768394919241,
3.3913036950000004
],
[
0,
0,
0
],
[
3.99266798,
1.99633399,
2.26086913
],
[
1.99633399,
1.99633399,
0
],
[
1.99633399,
3.99266798,
2.26086913
]
] |
[{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"H",
"H",
"H",
"H",
"Rh",
"Rh",
"Al",
"Al"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
12.720832,
0,
0
],
[
0,
12.720832,
0
],
[
0,
0,
14.282826
]
] | -36.094941
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.01323087,
0,
0
],
[
0.01323087,
0,
0
],
[
0,
0.01323087,
0
],
[
0,
-0.01323087,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 0.013129
|
pbe
| true
|
ad4d172c8ff23dc9d2eb652b79f29df7_122_Al2H4Rh2
|
[
"Al",
"H",
"S"
] | 4
|
A2BC
|
AlHS2
|
Al1 H1 S2
| 3
|
[
1,
1,
1
] | 3
|
[
[
1.62688909,
0,
7.6647984
],
[
-0.81344455,
1.40892728,
7.6647984
],
[
-0.81344455,
-1.40892728,
7.6647984
]
] |
agm002766632
|
[
[
-5.000000080634948e-9,
0,
11.4971976
],
[
-8.934856206407595e-9,
-9.805938567023986e-17,
20.545160991909118
],
[
-1.0651440268402162e-9,
6.589877036205393e-18,
2.4492342080908798
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"H",
"S",
"S",
"Al"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
9.56149,
0,
0
],
[
0,
9.56149,
0
],
[
0,
0,
3.673434
]
] | -12.922105
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.01480807
],
[
0,
0,
0.01480807
],
[
0,
0,
0
]
] | 0
| 1.466319
|
pbe
| true
|
a22ad52a438acead54a497f85767a62a_166_Al1H1S2
|
[
"Mg",
"O",
"Pu",
"Tl"
] | 20
|
A6B2CD
|
MgO6PuTl2
|
Pu2 Mg2 Tl4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.86347697,
0.0000022,
-0.02044681
],
[
0.00000221,
5.86346198,
0.00000156
],
[
0.02825714,
0.00000219,
8.34868933
]
] |
agm004935502
|
[
[
2.945867055,
0.000002195,
4.16412126
],
[
0.000001105,
2.93173099,
7.8e-7
],
[
2.931738485,
0.0000011,
-0.010223405
],
[
0.014129675,
2.931732085,
4.174345444999999
],
[
5.870421376414911,
5.863135728569999,
2.0666030277258653
],
[
2.952818670073168,
2.9320646076285892,
6.251339769305037
],
[
0.021314943585088,
0.00033064143000070004,
6.2616410522741335
],
[
2.9389176499268324,
2.931401762371411,
2.076904310694962
],
[
1.422558709404965,
4.35196931809608,
0.0005443462180166993
],
[
4.368450334394546,
4.443184465831155,
4.164707956768693
],
[
4.469177610595034,
1.5114970519039206,
8.327699733781984
],
[
1.5232859856054548,
1.4202819041688464,
4.163536123231307
],
[
1.5256010093623327,
4.440853901457525,
4.16345405286895
],
[
4.47149489296653,
4.354305358268421,
8.327542468924243
],
[
4.366135310637667,
1.4226124685424748,
4.164790027131049
],
[
1.4202414270334702,
1.5091610117315788,
0.0007016110757561999
],
[
5.862382123454027,
2.9318783720820654,
2.0132647425287735
],
[
2.9447680451267133,
5.863368955171251,
6.197957506847876
],
[
0.0293541965459732,
2.9315879979179345,
6.314979337471225
],
[
2.9469682748732864,
0.00009741482874860002,
2.130286573152123
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
|
[
"Pu",
"Pu",
"Mg",
"Mg",
"Tl",
"Tl",
"Tl",
"Tl",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.6,
0.1,
0.2
] |
[
[
0.59984595,
-0.0006293,
-0.0051415
],
[
-0.00062921,
0.6055812,
-0.00010565
],
[
-0.00514151,
-0.00010559,
0.94084793
]
] | -135.731245
|
[
1.311,
1.31,
-0.003,
-0.003,
-0.025,
-0.025,
-0.025,
-0.025,
-0.076,
-0.076,
-0.076,
-0.076,
-0.076,
-0.076,
-0.076,
-0.076,
-0.082,
-0.082,
-0.082,
-0.082
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0006466,
0.00042071,
-0.00353322
],
[
-0.00062867,
-0.00043601,
0.00373493
],
[
0.0006466,
-0.00042071,
0.00353322
],
[
0.00062867,
0.00043601,
-0.00373493
],
[
-0.00260058,
-0.00244217,
-0.00121948
],
[
-0.00006197,
-0.00101144,
-0.00122849
],
[
0.00260058,
0.00244217,
0.00121948
],
[
0.00006197,
0.00101144,
0.00122849
],
[
-0.00062131,
-0.0002371,
0.00130648
],
[
0.00191291,
-0.00322168,
0.00132041
],
[
0.00062131,
0.0002371,
-0.00130648
],
[
-0.00191291,
0.00322168,
-0.00132041
],
[
0.00155996,
-0.00019118,
-0.00735543
],
[
0.00156864,
0.00019279,
-0.00206108
],
[
-0.00155996,
0.00019118,
0.00735543
],
[
-0.00156864,
-0.00019279,
0.00206108
]
] | 1.44907
| 10.609362
|
pbe
| true
|
c82a21c33cb6eb94e3864e997205c828_12_Pu2Mg2Tl4O12
|
[
"Be",
"Mg",
"Ru"
] | 4
|
A2BC
|
Be2MgRu
|
Mg1 Be2 Ru1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.8940563,
0,
0
],
[
0,
2.8940563,
0
],
[
0,
0,
6.0312792
]
] |
agm004290292
|
[
[
1.44702815,
1.44702815,
4.890889211072232
],
[
0,
0,
3.02455503691344
],
[
0,
0,
0.023616318086687998
],
[
1.44702815,
1.44702815,
1.10785823392764
]
] |
[{"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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Ru",
"Mg",
"Be",
"Be"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
0.98768955,
0,
0
],
[
0,
0.98768955,
0
],
[
0,
0,
1.3236275
]
] | -18.100734
|
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00448384
],
[
0,
0,
-0.00144067
],
[
0,
0,
0.00190874
],
[
0,
0,
0.00401577
]
] | 0.000223
| 3.09693
|
pbe
| true
|
7347b2e411be47c65b15f82e5f61db7c_99_Mg1Be2Ru1
|
[
"Be",
"Mg",
"Ta"
] | 4
|
A2BC
|
Be2MgTa
|
Mg1 Ta1 Be2
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.11968057,
0.00582885,
-1e-8
],
[
2.63090165,
4.39198356,
-1e-8
],
[
-3.87528838,
-2.19890466,
2.52153153
]
] |
agm004181744
|
[
[
0,
0,
0
],
[
1.31545219,
2.1959925525,
1.260765755
],
[
3.87529111,
2.198906205,
-1e-8
],
[
2.559841649999999,
0.002915197499999911,
1.260765755
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Be",
"Be",
"Mg",
"Ta"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
1.2931358,
0.31115538,
8.1e-7
],
[
0.31115538,
0.92131907,
4.6e-7
],
[
8.1e-7,
4.6e-7,
0.7447675
]
] | -18.9322
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000089
| 4.208211
|
pbe
| true
|
d7a10f83850b8360d3a9e77a7e993ae4_119_Mg1Ta1Be2
|
[
"Mg",
"O",
"Rb",
"Se"
] | 23
|
A14B4C4D
|
MgO14Rb4Se4
|
Rb4 Mg1 Se4 O14
| 4
|
[
1,
1,
1
] | 3
|
[
[
3.98745023,
7.28821623,
0.25098149
],
[
-3.98745023,
7.28821623,
0.25098149
],
[
0,
1.19568527,
8.30460085
]
] |
agm005236980
|
[
[
-1.4559409323145864,
10.109069397737391,
5.193969440105492
],
[
-1.4559409323145862,
5.663048332262608,
3.6125943898945074
],
[
1.0901369932801601,
5.956569509924005,
6.714014211402225
],
[
1.0901369932801601,
9.815548220075993,
2.0925496185977748
],
[
3.0515331377993933,
7.28821623,
0.25098149
],
[
2.5710272023113445,
9.494504967220957,
5.617603970517367
],
[
2.5710272023113445,
6.277612762779044,
3.1889598594826327
],
[
-2.411631192088228,
6.885972698446033,
7.6959348471904585
],
[
-2.4116311920882283,
8.886145031553967,
1.1106289828095415
],
[
1.8340543694560367,
8.883471709351939,
7.094064650214515
],
[
1.834054369456036,
6.888646020648061,
1.712499179785486
],
[
-1.6276643841707616,
7.258085438402555,
6.299891955031947
],
[
-1.6276643841707616,
8.514032291597445,
2.5066718749680525
],
[
1.3950446322765282,
10.513501355472636,
4.930892802136392
],
[
1.3950446322765286,
5.258616374527364,
3.8756710278636075
],
[
-1.5176662631299631,
4.782427297165762,
0.4208600992317509
],
[
-1.5176662631299633,
10.989690432834239,
8.385703730768249
],
[
-0.1462333173903797,
3.1873122090143,
5.946631006245321
],
[
-0.14623331739037992,
12.584805520985698,
2.8599328237546793
],
[
-0.0413197935103663,
13.83811932327629,
7.815575214568967
],
[
-0.04131979351036587,
1.9339984067237082,
0.9909886154310333
],
[
2.7916262671187124,
7.886058865,
4.403281915
],
[
-2.8302761437040753,
7.28821623,
0.25098149
]
] |
[{"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"]}, {"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"]}]
|
[
"Rb",
"Rb",
"Rb",
"Rb",
"Mg",
"Se",
"Se",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.043478260869565216,
0.6086956521739131,
0.17391304347826086,
0.17391304347826086
] |
[
[
0.5096698,
0,
0
],
[
0,
0.76047415,
0.31878832
],
[
0,
0.31878832,
0.9510346
]
] | -115.822653
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.00113304,
0.00005465,
-0.00108401
],
[
-0.00113304,
-0.00005465,
0.00108401
],
[
0.0009182,
0.00069561,
0.00134185
],
[
0.0009182,
-0.00069561,
-0.00134185
],
[
0.00605515,
0,
0
],
[
-0.00064971,
0.00404539,
0.00193451
],
[
-0.00064971,
-0.00404539,
-0.00193451
],
[
0.00160889,
-0.00275498,
-0.00025956
],
[
0.00160889,
0.00275498,
0.00025956
],
[
-0.00089164,
0.00057467,
-0.00176308
],
[
-0.00089164,
-0.00057467,
0.00176308
],
[
0.00247783,
0.00141085,
-0.0000536
],
[
0.00247783,
-0.00141085,
0.0000536
],
[
0.00057645,
-0.00396559,
0.00193624
],
[
0.00057645,
0.00396559,
-0.00193624
],
[
0.00115114,
-0.00011946,
0.00309851
],
[
0.00115114,
0.00011946,
-0.00309851
],
[
-0.004283,
-0.00232895,
-0.00099683
],
[
-0.004283,
0.00232895,
0.00099683
],
[
-0.00220186,
0.00145751,
0.00150432
],
[
-0.00220186,
-0.00145751,
-0.00150432
],
[
-0.00014804,
0,
0
],
[
-0.00105361,
0,
0
]
] | 0
| 2.717447
|
pbe
| true
|
5ba2cce26d210f3cd4ce1538e6f61d94_5_Rb4Mg1Se4O14
|
[
"Mg",
"O",
"Rb",
"Se"
] | 23
|
A14B4C4D
|
MgO14Rb4Se4
|
Rb4 Mg1 Se4 O14
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.61446218,
0.17053472,
-0.03686336
],
[
-3.68861833,
6.95279998,
-0.08736055
],
[
-0.15163526,
-0.6750134,
7.75585833
]
] |
agm005288148
|
[
[
5.846234928279886,
0.552086766106446,
5.3911877960026535
],
[
0.9588762636700201,
3.0850273668454387,
6.8184881771216075
],
[
-0.32611097341134826,
5.248454658608403,
3.2221716221577874
],
[
4.997304536464404,
4.808173156946074,
-0.0428380460902114
],
[
3.431482502468292,
1.878496268244671,
2.3209306757563626
],
[
3.8063048949936693,
4.18848633561882,
3.8693480818086394
],
[
2.4463522184024473,
-0.5683534890039152,
7.290132193729491
],
[
0.2584346819775945,
1.6446978782040902,
2.847906386615597
],
[
6.273182695930958,
0.7335399959704486,
1.2164071717873832
],
[
3.524740205397586,
3.8856110568311886,
2.1695865429139705
],
[
-0.9839411219757894,
5.715407097482742,
0.4530043628907413
],
[
-0.4809801934549709,
2.035896664930429,
4.265611559157187
],
[
6.356215113434251,
2.203028965566875,
0.495267953286599
],
[
3.919908658812494,
2.51512599606638,
4.318385743970011
],
[
-0.2872198154824279,
6.112397917600228,
5.8646367428023085
],
[
0.3219853540504273,
2.871946008045892,
1.7690004927875371
],
[
5.153126701921471,
0.6754991020345554,
2.4562559876299934
],
[
2.3335615559763436,
4.725347805769825,
4.516006735483768
],
[
3.2178797578120775,
1.4841712992495337,
0.3433952352685626
],
[
1.7173774302646292,
0.862838743772082,
3.0118609703061683
],
[
2.568097592138444,
6.399097468603449,
0.12065207788269218
],
[
0.8589920886223359,
-0.2752080606171338,
6.889801179019209
],
[
7.865116971096792,
0.43515998255007765,
2.1104753961725025
]
] |
[{"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"]}, {"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"]}]
|
[
"Rb",
"Rb",
"Rb",
"Rb",
"Mg",
"Se",
"Se",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.043478260869565216,
0.6086956521739131,
0.17391304347826086,
0.17391304347826086
] |
[
[
0.7387783,
0.097818,
0.06229535
],
[
0.09781806,
0.6539596,
0.02109242
],
[
0.06229532,
0.02109244,
0.54262245
]
] | -117.888214
|
[
0,
0,
0,
0,
0,
0.015,
0,
0,
0,
0.016,
0.001,
0,
0,
0.023,
0.003,
0,
0,
0.043,
0.001,
0.001,
0,
0.002,
0
] |
[
[
-0.00048161,
0.00019151,
0.00082244
],
[
0.00053317,
-0.00005344,
-0.00033169
],
[
0.0006306,
0.00136136,
-0.00048863
],
[
0.00020189,
0.00104058,
0.00168304
],
[
0.00041679,
-0.00938063,
-0.00676998
],
[
0.00073208,
-0.00062247,
-0.00260383
],
[
0.00016033,
0.00459155,
-0.00090508
],
[
0.00119684,
0.00086996,
0.00087995
],
[
-0.00268849,
0.00058423,
-0.00085151
],
[
0.00082329,
-0.00130702,
0.00262539
],
[
-0.00042541,
-0.0018955,
0.00272502
],
[
-0.00169984,
0.00152831,
0.00085181
],
[
0.00056218,
0.00097846,
-0.00021404
],
[
-0.00172609,
0.00148965,
-0.00039638
],
[
-0.00041015,
-0.00076326,
0.00018817
],
[
-0.00031757,
0.00137701,
0.00109922
],
[
0.00065212,
-0.0005499,
0.00122928
],
[
-0.00107782,
0.00073796,
0.00055574
],
[
0.00067569,
-0.00101488,
-0.00220829
],
[
-0.00055322,
-0.00070377,
-0.00063468
],
[
-0.00093303,
0.00009339,
0.00080908
],
[
0.00102854,
0.00146962,
0.0027967
],
[
0.00269971,
-0.00002273,
-0.00086173
]
] | 0.138944
| 0
|
pbe
| true
|
ae5650f01d522426527f14f349325431_1_Rb4Mg1Se4O14
|
[
"Mg",
"O",
"Rb",
"Ti"
] | 20
|
A6B2CD
|
MgO6RbTi2
|
Rb2 Mg2 Ti4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.3816916,
-0.13477512,
-0.13986615
],
[
1.88561839,
7.36852025,
-1.105485
],
[
1.88561839,
-1.37781239,
7.32248734
]
] |
agm004974768
|
[
[
3.48104129,
6.411818639581382,
-0.2510405369630343
],
[
6.67188709,
-0.5558858995813825,
6.328176726963035
],
[
3.48104129,
0.4265505030614881,
5.516368087696022
],
[
6.67188709,
5.429382236938512,
0.560768102303978
],
[
4.5906497452401,
4.4433455343119075,
3.3051725275536548
],
[
2.3714328347599003,
2.78509456306619,
1.584282374326375
],
[
5.562278634759901,
1.4125872056880926,
2.7719636624463453
],
[
7.7814955452401,
3.07083817693381,
4.492853815673626
],
[
4.718144692355001,
5.9307622489532115,
4.314324860813668
],
[
2.243937887644999,
1.8317611059274017,
0.06048703504774947
],
[
5.434783687644999,
-0.0748295089532113,
1.7628113291863314
],
[
7.9089904923550005,
4.024171634072599,
6.016649154952251
],
[
5.139872251216944,
5.160455065316081,
1.747500999274447
],
[
1.8222103287830569,
4.368272965355156,
0.9253948173533272
],
[
5.013056128783056,
0.6954776746839185,
4.329635190725553
],
[
8.330718051216943,
1.4876597746448448,
5.151741372646673
],
[
2.708850859681812,
4.018502196036839,
3.5385393479566325
],
[
4.253231720318188,
2.5361428253672176,
2.000184967387807
],
[
7.444077520318188,
1.8374305439631617,
2.538596842043368
],
[
5.899696659681812,
3.3197899146327825,
4.076951222612193
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Rb",
"Rb",
"Mg",
"Mg",
"Ti",
"Ti",
"Ti",
"Ti",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.6,
0.1,
0.2
] |
[
[
0.48293826,
-0.01563872,
-0.01622946
],
[
-0.01563864,
0.4767331,
-0.00264514
],
[
-0.01622938,
-0.00264514,
0.47653687
]
] | -146.493586
|
[
0.003,
0.003,
-0.003,
-0.003,
-0.052,
-0.052,
-0.052,
-0.052,
0.172,
0.172,
0.172,
0.172,
0.222,
0.222,
0.222,
0.222,
0.067,
0.067,
0.067,
0.067
] |
[
[
0,
-0.00006578,
0.00006339
],
[
0,
0.00006578,
-0.00006339
],
[
0,
0.00695756,
-0.00670431
],
[
0,
-0.00695756,
0.00670431
],
[
0.00004441,
0.00328315,
0.00042156
],
[
-0.00004441,
-0.00029959,
-0.00329652
],
[
-0.00004441,
-0.00328315,
-0.00042156
],
[
0.00004441,
0.00029959,
0.00329652
],
[
0.00294904,
-0.00371795,
-0.00319851
],
[
-0.00294904,
0.00305852,
0.00383394
],
[
-0.00294904,
0.00371795,
0.00319851
],
[
0.00294904,
-0.00305852,
-0.00383394
],
[
-0.0040305,
-0.00258181,
0.00224092
],
[
0.0040305,
-0.00233507,
0.00249699
],
[
0.0040305,
0.00258181,
-0.00224092
],
[
-0.0040305,
0.00233507,
-0.00249699
],
[
0.00220673,
-0.00088581,
0.00048281
],
[
-0.00220673,
-0.0005153,
0.0008673
],
[
-0.00220673,
0.00088581,
-0.00048281
],
[
0.00220673,
0.0005153,
-0.0008673
]
] | 2.065174
| 11.078795
|
pbe
| true
|
d65995683e555f8e880e5076a8d0f57e_15_Rb2Mg2Ti4O12
|
[
"Mg",
"O",
"Rb",
"Ti"
] | 64
|
A32B30CD
|
Mg30O32RbTi
|
Mg30 O32 Rb1 Ti1
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.63835786,
0,
0
],
[
0,
8.62398562,
0
],
[
0,
0,
8.62398562
]
] |
mp-1098349
|
[
[
0,
4.31199281,
4.31199281
],
[
0,
0,
4.31199281
],
[
0,
4.31199281,
0
],
[
4.31917893,
0,
0
],
[
4.31917893,
0,
4.31199281
],
[
4.31917893,
4.31199281,
0
],
[
4.31917893,
4.31199281,
4.31199281
],
[
0,
2.1642100613842,
2.1642100613842
],
[
0,
2.1642100613842,
6.459775558615799
],
[
0,
6.459775558615799,
2.1642100613842
],
[
0,
6.459775558615799,
6.459775558615799
],
[
4.31917893,
2.1660420546494565,
2.1660420546494565
],
[
4.31917893,
2.1660420546494565,
6.457943565350543
],
[
4.31917893,
6.457943565350543,
2.1660420546494565
],
[
4.31917893,
6.457943565350543,
6.457943565350543
],
[
2.180172944108808,
0,
2.1789563006356945
],
[
2.180172944108808,
0,
6.445029319364305
],
[
2.1865405368381494,
4.31199281,
2.1416297935954978
],
[
2.1865405368381494,
4.31199281,
6.4823558264045005
],
[
6.4581849158911915,
0,
2.1789563006356945
],
[
6.4581849158911915,
0,
6.445029319364305
],
[
6.451817323161849,
4.31199281,
2.1416297935954978
],
[
6.451817323161849,
4.31199281,
6.4823558264045005
],
[
2.180172944108808,
2.1789563006356945,
0
],
[
2.1865405368381494,
2.1416297935954978,
4.31199281
],
[
2.180172944108808,
6.445029319364305,
0
],
[
2.1865405368381494,
6.4823558264045005,
4.31199281
],
[
6.4581849158911915,
2.1789563006356945,
0
],
[
6.451817323161849,
2.1416297935954978,
4.31199281
],
[
6.4581849158911915,
6.445029319364305,
0
],
[
6.451817323161849,
6.4823558264045005,
4.31199281
],
[
0,
0,
0
],
[
2.1456589035806495,
0,
0
],
[
2.195577900447703,
0,
4.31199281
],
[
2.195577900447703,
4.31199281,
0
],
[
2.404978778427548,
4.31199281,
4.31199281
],
[
6.492698956419351,
0,
0
],
[
6.442779959552296,
0,
4.31199281
],
[
6.442779959552296,
4.31199281,
0
],
[
6.233379081572451,
4.31199281,
4.31199281
],
[
2.1482048004091485,
2.153238023199443,
2.153238023199443
],
[
2.1482048004091485,
2.153238023199443,
6.470747596800557
],
[
2.1482048004091485,
6.470747596800557,
2.153238023199443
],
[
2.1482048004091485,
6.470747596800557,
6.470747596800557
],
[
6.490153059590851,
2.153238023199443,
2.153238023199443
],
[
6.490153059590851,
2.153238023199443,
6.470747596800557
],
[
6.490153059590851,
6.470747596800557,
2.153238023199443
],
[
6.490153059590851,
6.470747596800557,
6.470747596800557
],
[
0,
0,
2.0657676967311813
],
[
0,
0,
6.558217923268818
],
[
0,
4.31199281,
1.905458928996831
],
[
0,
4.31199281,
6.718526691003168
],
[
4.31917893,
0,
2.1371722279082324
],
[
4.31917893,
0,
6.486813392091767
],
[
4.31917893,
4.31199281,
2.105573685876984
],
[
4.31917893,
4.31199281,
6.518411934123016
],
[
0,
2.0657676967311813,
0
],
[
0,
1.905458928996831,
4.31199281
],
[
0,
6.558217923268818,
0
],
[
0,
6.718526691003168,
4.31199281
],
[
4.31917893,
2.1371722279082324,
0
],
[
4.31917893,
2.105573685876984,
4.31199281
],
[
4.31917893,
6.486813392091767,
0
],
[
4.31917893,
6.518411934123016,
4.31199281
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Ti", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ti"]}]
|
[
"Rb",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Ti",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2018-05-28 12:59:46
|
[
0.46875,
0.5,
0.015625,
0.015625
] |
[
[
1.35111983,
0,
0
],
[
0,
1.67297939,
0
],
[
0,
0,
1.67297939
]
] | -381.426665
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.881,
0.004,
0,
0,
0,
0.004,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.001,
-0.001,
0,
0,
0,
0,
0,
0,
-0.001,
0,
-0.001,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.01968801,
0.01968801
],
[
0,
0.01968801,
-0.01968801
],
[
0,
-0.01968801,
0.01968801
],
[
0,
-0.01968801,
-0.01968801
],
[
0,
-0.00659455,
-0.00659455
],
[
0,
-0.00659455,
0.00659455
],
[
0,
0.00659455,
-0.00659455
],
[
0,
0.00659455,
0.00659455
],
[
0.02756073,
0,
0.00098476
],
[
0.02756073,
0,
-0.00098476
],
[
0.01376891,
0,
0.00675827
],
[
0.01376891,
0,
-0.00675827
],
[
-0.02756073,
0,
0.00098476
],
[
-0.02756073,
0,
-0.00098476
],
[
-0.01376891,
0,
0.00675827
],
[
-0.01376891,
0,
-0.00675827
],
[
0.02756073,
0.00098476,
0
],
[
0.01376891,
0.00675827,
0
],
[
0.02756073,
-0.00098476,
0
],
[
0.01376891,
-0.00675827,
0
],
[
-0.02756073,
0.00098476,
0
],
[
-0.01376891,
0.00675827,
0
],
[
-0.02756073,
-0.00098476,
0
],
[
-0.01376891,
-0.00675827,
0
],
[
0,
0,
0
],
[
0.01888218,
0,
0
],
[
0.03690677,
0,
0
],
[
0.03690677,
0,
0
],
[
0.08923374,
0,
0
],
[
-0.01888218,
0,
0
],
[
-0.03690677,
0,
0
],
[
-0.03690677,
0,
0
],
[
-0.08923374,
0,
0
],
[
0.0189444,
-0.01269727,
-0.01269727
],
[
0.0189444,
-0.01269727,
0.01269727
],
[
0.0189444,
0.01269727,
-0.01269727
],
[
0.0189444,
0.01269727,
0.01269727
],
[
-0.0189444,
-0.01269727,
-0.01269727
],
[
-0.0189444,
-0.01269727,
0.01269727
],
[
-0.0189444,
0.01269727,
-0.01269727
],
[
-0.0189444,
0.01269727,
0.01269727
],
[
0,
0,
-0.01294744
],
[
0,
0,
0.01294744
],
[
0,
0,
-0.11058705
],
[
0,
0,
0.11058705
],
[
0,
0,
-0.04146871
],
[
0,
0,
0.04146871
],
[
0,
0,
-0.03087556
],
[
0,
0,
0.03087556
],
[
0,
-0.01294744,
0
],
[
0,
-0.11058705,
0
],
[
0,
0.01294744,
0
],
[
0,
0.11058705,
0
],
[
0,
-0.04146871,
0
],
[
0,
-0.03087556,
0
],
[
0,
0.04146871,
0
],
[
0,
0.03087556,
0
]
] | 0.885
| 7.185205
|
pbe
| true
|
f7078c83219b4a2b3bc935045499ba15_123_Rb1Mg30Ti1O32
|
[
"Ni",
"Pr",
"Si"
] | 64
|
A15B10C7
|
Ni7Pr15Si10
|
Pr30 Si20 Ni14
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.38155478,
0,
0
],
[
0,
19.87171164,
4e-7
],
[
0,
-9.93585617,
17.2094069
]
] |
agm003283166
|
[
[
1.095388695,
10.717697356294408,
1.413137944793026
],
[
1.095388695,
-1.1504824347493146,
2.535750526641873
],
[
3.286166085,
2.8601785528353054,
6.120781940759589
],
[
3.286166085,
3.205013542291846,
16.626003617284184
],
[
3.286166085,
0.4451520864674691,
9.187474144197301
],
[
3.286166085,
5.498275395032718,
13.80727229312545
],
[
3.286166085,
4.135035118470539,
9.988367154937826
],
[
1.095388695,
8.315072314244027,
14.94518502185809
],
[
3.286166085,
1.6207831557559749,
2.264222278141911
],
[
1.095388695,
4.437580074967283,
3.40213500687455
],
[
1.095388695,
16.001048265127153,
5.53737865804377
],
[
1.095388695,
12.137701679090261,
4.979250489255869
],
[
3.286166085,
17.100446049494714,
0.27152864849996206
],
[
3.286166085,
-6.065192795127151,
11.672028641956231
],
[
3.286166085,
-0.781841886294406,
15.796269355206976
],
[
3.286166085,
-4.770730789184494,
15.06741732588532
],
[
1.095388695,
10.663400775848222,
11.665282719010769
],
[
1.095388695,
9.490703383532534,
8.0219331558027
],
[
1.095388695,
5.8008203515294605,
7.221040145062175
],
[
1.095388695,
6.730841927708155,
0.5834036827158191
],
[
3.286166085,
-3.3531942302518103,
8.634177861949265
],
[
1.095388695,
8.17916204737721,
4.208224054941432
],
[
3.286166085,
-2.2018462090902595,
12.230156810744132
],
[
1.095388695,
7.075676917164697,
11.088625359240412
],
[
3.286166085,
-0.7275453058482223,
5.544124580989231
],
[
1.095388695,
-7.16459057949471,
16.93787865150004
],
[
1.095388695,
14.706586259184496,
2.141989974114681
],
[
1.095388695,
13.289049700251812,
8.575229438050735
],
[
3.286166085,
1.756693422622792,
13.001183245058568
],
[
3.286166085,
11.086337904749318,
14.673656773358129
],
[
3.286166085,
8.543325716536176,
1.896928409231904
],
[
3.286166085,
5.968589905944992,
4.980261417744224
],
[
1.095388695,
-2.6385283114674523,
14.530587123727273
],
[
3.286166085,
13.957260489568876,
6.450273472470646
],
[
3.286166085,
8.599223129602223,
12.783053631517934
],
[
1.095388695,
2.6288748641807302,
8.347201309608485
],
[
3.286166085,
9.935865639189272,
5.7364634968645
],
[
1.095388695,
-6.770837617603809,
13.838672502447775
],
[
3.286166085,
7.3069806058192714,
8.862205990391518
],
[
1.095388695,
1.3925297534638257,
15.312478890768096
],
[
3.286166085,
16.70669308760381,
3.3707347975522253
],
[
3.286166085,
12.574383781467454,
2.6788201762727293
],
[
1.095388695,
-4.021405019568874,
10.759133827529356
],
[
3.286166085,
4.501650892793968,
1.055619270929842
],
[
1.095388695,
5.434204577206033,
16.15378802907016
],
[
1.095388695,
-0.000010169189269778654,
11.4729438031355
],
[
1.095388695,
1.336632340397779,
4.426353668482067
],
[
3.286166085,
11.26459342258756,
9.550326105983046
],
[
1.095388695,
3.96726556405501,
12.229145882255777
],
[
1.095388695,
-1.3287379525875571,
7.659081194016953
],
[
3.286166085,
10.345846321388352,
3.4342905587809383
],
[
3.286166085,
6.309013537450426,
2.632930821936069
],
[
1.095388695,
0.8743215910729222,
6.780231408673866
],
[
3.286166085,
14.437019991698175,
4.1473008146437325
],
[
3.286166085,
7.737115178523677,
6.532496280412925
],
[
1.095388695,
-1.788750140087972,
9.966786439193863
],
[
3.286166085,
11.724605610087973,
7.242620860806139
],
[
1.095388695,
-0.4099908513883506,
13.775116741219064
],
[
1.095388695,
2.1987402914763248,
10.676911019587077
],
[
1.095388695,
3.6268419325495747,
14.576476478063933
],
[
3.286166085,
9.061533878927081,
10.429175891326135
],
[
0,
0,
0
],
[
2.19077739,
0,
0
],
[
1.095388695,
-4.501164521698174,
13.062106485356269
]
] |
[{"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Pr",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Si",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni",
"Ni"
] |
2023-11-16 06:57:59
|
[
0.21875,
0.46875,
0.3125
] |
[
[
-1.4888449,
0,
0
],
[
0,
-1.6238825,
0.00000231
],
[
0,
-0.00000231,
-1.6238825
]
] | -372.186169
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00077366,
0.00121136
],
[
0,
-0.00003865,
0.00503661
],
[
0,
-0.00092113,
0.00014448
],
[
0,
0.00033545,
-0.00086996
],
[
0,
0.00053674,
0.00315645
],
[
0,
-0.00330466,
-0.00060399
],
[
0,
-0.00066224,
0.00127569
],
[
0,
-0.0043425,
-0.00255178
],
[
0,
0.0043425,
0.00255178
],
[
0,
0.00330466,
0.00060399
],
[
0,
-0.00058569,
-0.00072549
],
[
0,
-0.0024652,
0.00204305
],
[
0,
-0.00438116,
0.00248483
],
[
0,
0.00058569,
0.00072549
],
[
0,
-0.00077366,
-0.00121136
],
[
0,
0.0021754,
-0.00255992
],
[
0,
-0.00112926,
-0.00316392
],
[
0,
-0.00053674,
-0.00315645
],
[
0,
0.00066224,
-0.00127569
],
[
0,
-0.00033545,
0.00086996
],
[
0,
0.0014359,
-0.00006433
],
[
0,
0.00300194,
0.0011134
],
[
0,
0.0024652,
-0.00204305
],
[
0,
0.00092113,
-0.00014448
],
[
0,
0.00112926,
0.00316392
],
[
0,
0.00438116,
-0.00248483
],
[
0,
-0.0021754,
0.00255992
],
[
0,
-0.0014359,
0.00006433
],
[
0,
-0.00300194,
-0.0011134
],
[
0,
0.00003865,
-0.00503661
],
[
0,
-0.0001938,
-0.00097264
],
[
0,
0.00133716,
0.00057789
],
[
0,
0.00116904,
-0.00086907
],
[
0,
0.00093923,
0.00031849
],
[
0,
-0.00114177,
-0.00218237
],
[
0,
0.00074543,
-0.00065416
],
[
0,
0,
0
],
[
0,
0.00131911,
-0.00207999
],
[
0,
-0.00074543,
0.00065416
],
[
0,
0.0001938,
0.00097264
],
[
0,
-0.00131911,
0.00207999
],
[
0,
-0.00116904,
0.00086907
],
[
0,
-0.00093923,
-0.00031849
],
[
0,
0.00246087,
0.00010239
],
[
0,
-0.00246087,
-0.00010239
],
[
0,
0,
0
],
[
0,
0.00114177,
0.00218237
],
[
0,
-0.00016812,
-0.00144696
],
[
0,
-0.00133716,
-0.00057789
],
[
0,
0.00016812,
0.00144696
],
[
0,
-0.00330582,
0.01140337
],
[
0,
-0.00193205,
-0.0048115
],
[
0,
0.00320086,
-0.00407896
],
[
0,
0.00513291,
0.00073254
],
[
0,
0.01152852,
-0.00283876
],
[
0,
0.00822269,
0.00856461
],
[
0,
-0.00822269,
-0.00856461
],
[
0,
0.00330582,
-0.01140337
],
[
0,
-0.01152852,
0.00283876
],
[
0,
0.00193205,
0.0048115
],
[
0,
-0.00320086,
0.00407896
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00513291,
-0.00073254
]
] | 0.019104
| 62.03088
|
pbe
| true
|
571a1e5b31280077eb34b32b91d41103_176_Pr30Si20Ni14
|
[
"Mg",
"O",
"Rb",
"Y"
] | 16
|
A8B6CD
|
Mg6O8RbY
|
Rb1 Y1 Mg6 O8
| 4
|
[
1,
1,
1
] | 3
|
[
[
4.6246851,
0,
0
],
[
0,
4.6246851,
0
],
[
0,
0,
9.19077548
]
] |
agm005262616
|
[
[
0,
0,
4.59538774
],
[
0,
0,
0
],
[
2.31234255,
2.31234255,
0
],
[
2.31234255,
2.31234255,
4.59538774
],
[
0,
2.31234255,
2.4674783741212125
],
[
0,
2.31234255,
6.723297105878786
],
[
2.31234255,
0,
2.4674783741212125
],
[
2.31234255,
0,
6.723297105878786
],
[
0,
0,
2.1381568048157225
],
[
0,
0,
7.052618675184276
],
[
2.31234255,
2.31234255,
2.295367592818257
],
[
2.31234255,
2.31234255,
6.895407887181742
],
[
0,
2.31234255,
0
],
[
0,
2.31234255,
4.59538774
],
[
2.31234255,
0,
0
],
[
2.31234255,
0,
4.59538774
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Rb",
"Y",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.375,
0.5,
0.0625,
0.0625
] |
[
[
1.2234799,
0,
0
],
[
0,
1.2234799,
0
],
[
0,
0,
0.68714845
]
] | -92.221567
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00598928
],
[
0,
0,
0.00598928
],
[
0,
0,
-0.00598928
],
[
0,
0,
0.00598928
],
[
0,
0,
0.00139222
],
[
0,
0,
-0.00139222
],
[
0,
0,
0.00363775
],
[
0,
0,
-0.00363775
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 2.308282
|
pbe
| true
|
2928030b00835c9755fac214b9181a15_123_Rb1Y1Mg6O8
|
[
"Mg",
"O",
"Re",
"Y"
] | 45
|
A28B14C2D
|
MgO28Re2Y14
|
Mg1 O28 Re2 Y14
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.61252625,
0.00051033,
0.00125499
],
[
7.61340145,
13.13721924,
-0.07023967
],
[
7.61413493,
8.72462561,
6.19543725
]
] |
mp-1234556
|
[
[
15.227601317228512,
21.763306883691673,
6.092561684923853
],
[
11.422160302292223,
6.902403728912215,
0.2418949176208277
],
[
11.419721844429441,
13.093433245868338,
-0.014873344565992305
],
[
13.268326482886696,
11.794027461524944,
6.089607698830813
],
[
15.228145567581741,
15.264252431155231,
6.15067364077894
],
[
9.353703532162644,
7.446572096141338,
3.0944169709717646
],
[
9.571143228006953,
11.792617050880292,
6.083350691520658
],
[
9.64199754933664,
9.96694237668648,
0.044176589605691007
],
[
3.799306345456677,
4.280509732087008,
2.996253933577784
],
[
13.56134034985882,
14.433070049602843,
2.9773269436455188
],
[
13.198030433183733,
9.96864311579732,
0.05275112877054021
],
[
5.875117057847795,
7.451339875833414,
3.0933361704768836
],
[
7.616163990383618,
10.8717180771214,
3.0373162907415807
],
[
16.888059027522118,
14.42852630550086,
2.978570055764683
],
[
11.418708450342757,
13.484565770262853,
4.647965115585306
],
[
11.420056981023093,
10.851371469116026,
3.0770712084852083
],
[
15.226335162601394,
17.516580355512637,
3.0450446776967675
],
[
3.80432403595921,
4.1515400622479115,
0.6072338769603314
],
[
5.863318157371557,
7.830754082429378,
0.7890605517885307
],
[
7.615381934776149,
8.646847608464684,
3.7471995141354832
],
[
7.613534062594803,
6.08962172538278,
2.1670068748618254
],
[
7.615208490272271,
10.762798856210779,
0.7472265683747848
],
[
9.365426203444654,
7.83135703670741,
0.7898385048009857
],
[
9.59185614156865,
14.194302748664226,
0.7877144878086819
],
[
9.702814201369012,
7.593373299000327,
5.291412151815815
],
[
10.136409670011014,
12.293144679470393,
3.531104718599494
],
[
9.89949569273084,
9.808801085345694,
2.7720469378886894
],
[
11.419088237474407,
11.108845890467592,
1.1121129943519839
],
[
11.421992133784926,
6.524194522019513,
2.505748551350598
],
[
11.41742135048498,
15.169001818772433,
3.4489946502065907
],
[
11.421219286127844,
10.581056160410753,
5.025409385339647
],
[
12.944462526594192,
9.808193070045263,
2.7679758991347008
],
[
12.695326882607791,
12.29509942183369,
3.523449275557097
],
[
13.246196774364758,
14.19426332114249,
0.7884885078087519
],
[
13.138421614152955,
7.591958748379667,
5.292299513704335
],
[
13.344050694978453,
14.14152188485688,
5.368950510767902
],
[
13.821284598280066,
18.273872358902707,
4.061103225071958
],
[
6.164803971960662,
3.5728133213242144,
2.065786605702934
],
[
15.224819229540149,
11.114755971400621,
5.265893375434723
],
[
15.223953682420511,
13.07792433627732,
2.450845013149965
],
[
15.22700066107341,
15.774387219210105,
3.953466623193288
],
[
9.053158868643546,
3.574478781973124,
2.0618751785810727
],
[
16.648959023977,
18.275765199258856,
4.0522520560271165
],
[
17.105184895608165,
14.140945927533553,
5.371043922968411
],
[
19.03712658487225,
17.598698313643133,
5.288653490451664
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Y",
"Mg",
"Re",
"Re",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2022-04-30 02:11:59
|
[
0.022222222222222223,
0.6222222222222222,
0.044444444444444446,
0.3111111111111111
] |
[
[
2.07451225,
-0.00671623,
0.0064165
],
[
-0.00671607,
2.18164279,
-0.03677986
],
[
0.00641666,
-0.03677997,
2.23048276
]
] | -394.499703
|
[
0.001,
0.001,
0.009,
0.01,
0.009,
0.008,
0.011,
0.009,
0.006,
0.007,
0.009,
0.008,
0.001,
0.006,
0.001,
0.704,
0.734,
0.002,
-0.002,
0.001,
0.026,
0,
-0.002,
-0.001,
-0.001,
0.023,
0.015,
0.031,
0,
0,
0.03,
0.019,
0.021,
-0.001,
-0.001,
0,
0.026,
0.025,
-0.001,
-0.001,
0.022,
0.021,
0.03,
0,
-0.002
] |
[
[
-0.00249038,
-0.01307693,
-0.00081596
],
[
0.00304781,
0.01479309,
0.01264277
],
[
-0.00074823,
0.00003371,
0.00418242
],
[
-0.0042507,
0.00007272,
0.00337343
],
[
0.00171532,
0.01519044,
0.00380451
],
[
-0.00308664,
-0.00337255,
0.00718877
],
[
0.00464108,
-0.00339646,
-0.00481384
],
[
0.00285209,
-0.0042808,
-0.01865848
],
[
-0.01640627,
-0.00127773,
-0.0129291
],
[
0.00174912,
-0.0083499,
-0.00984564
],
[
-0.00077018,
-0.00282899,
-0.0103233
],
[
0.00455686,
0.00464522,
0.0058059
],
[
0.00288317,
-0.00808564,
0.00325859
],
[
-0.00427674,
-0.01411017,
-0.01118452
],
[
-0.00651007,
0.00752668,
-0.0067136
],
[
0.00533384,
-0.00150086,
0.01333368
],
[
0.00798752,
-0.00710457,
0.00202512
],
[
-0.00150582,
-0.00087715,
0.00038905
],
[
0.0037132,
0.00816801,
0.00444932
],
[
0.00034656,
-0.00407269,
0.00849353
],
[
-0.00067147,
0.00763971,
-0.00930547
],
[
0.00133637,
-0.00148529,
-0.00551163
],
[
-0.00172572,
0.00856208,
0.00494212
],
[
-0.00948425,
-0.00580103,
-0.00129289
],
[
0.00810174,
-0.00167249,
0.00215218
],
[
-0.00609166,
0.00112127,
0.01766357
],
[
-0.00230613,
0.00106506,
0.00879862
],
[
-0.0010305,
-0.00685715,
0.00542644
],
[
0.00346755,
0.00292819,
-0.00197713
],
[
-0.00286951,
-0.00763711,
-0.01756037
],
[
0.00227424,
-0.0040348,
0.01181698
],
[
0.00693157,
0.00283691,
0.00394813
],
[
-0.00497195,
0.00231407,
0.0064836
],
[
0.00897637,
-0.00481663,
0.0003719
],
[
-0.00630593,
-0.00160459,
0.00341283
],
[
-0.0117858,
0.01279023,
-0.00047089
],
[
0.0083105,
0.00251546,
0.00160267
],
[
-0.00638352,
-0.00057163,
-0.00104864
],
[
-0.00396608,
0.00983086,
-0.00239315
],
[
-0.00246552,
-0.00454516,
0.00157886
],
[
0.00055883,
-0.00171118,
-0.00875289
],
[
-0.00009428,
-0.00042877,
-0.00494907
],
[
0.00817831,
0.00049911,
-0.00918502
],
[
0.00969004,
0.0150289,
0.00251865
],
[
0.00354526,
-0.0040614,
-0.00193203
]
] | 1.814
| 3.749247
|
pbe
| true
|
1f935c5a75a51482f552aa2ed9f1df9b_1_Y14Mg1Re2O28
|
[
"Ni",
"Pr",
"Sn"
] | 12
|
ABC
|
NiPrSn
|
Ni4 Pr4 Sn4
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
-4.61041167,
0
],
[
-7.54137162,
0,
0
],
[
0,
0,
-7.72283487
]
] |
mp-22164
|
[
[
-3.9208881381064176,
-3.4578087525,
-5.373278435010596
],
[
-0.15020232810641818,
-3.4578087525,
-6.210973869989403
],
[
-3.6204834818935816,
-1.1526029175,
-2.349556434989404
],
[
-7.391169291893582,
-1.1526029175,
-1.511861000010596
],
[
-2.3212038683220877,
-3.4578087525,
-0.6614731631512919
],
[
-6.091889678322087,
-3.4578087525,
-3.199944271848708
],
[
-5.220167751677913,
-1.1526029175,
-7.061361706848707
],
[
-1.4494819416779123,
-1.1526029175,
-4.522890598151292
],
[
-5.150562098244771,
-3.4578087525,
-0.6793453476074459
],
[
-1.3798762882447715,
-3.4578087525,
-3.182072087392554
],
[
-2.3908095217552283,
-1.1526029175,
-7.043489522392554
],
[
-6.161495331755228,
-1.1526029175,
-4.5407627826074455
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Pr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pr"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Pr",
"Pr",
"Pr",
"Pr",
"Ni",
"Ni",
"Ni",
"Ni",
"Sn",
"Sn",
"Sn",
"Sn"
] |
2018-07-18 13:40:21
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.52858849,
0,
0
],
[
0,
-1.19852191,
0
],
[
0,
0,
-0.17067245
]
] | -65.56973
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.02460547,
0,
-0.00898085
],
[
-0.02460547,
0,
0.00898085
],
[
0.02460547,
0,
0.00898085
],
[
0.02460547,
0,
-0.00898085
],
[
-0.0993493,
0,
0.00759162
],
[
-0.0993493,
0,
-0.00759162
],
[
0.0993493,
0,
-0.00759162
],
[
0.0993493,
0,
0.00759162
],
[
0.02502068,
0,
-0.03869207
],
[
0.02502068,
0,
0.03869207
],
[
-0.02502068,
0,
0.03869207
],
[
-0.02502068,
0,
-0.03869207
]
] | 0
| 6.395551
|
pbe
| true
|
ad77d723c5feea3acebbd099c65d74bf_62_Pr4Ni4Sn4
|
[
"Ni",
"Re",
"Sc"
] | 4
|
A2BC
|
Ni2ReSc
|
Sc1 Re1 Ni2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
3.0470228,
3.0470228
],
[
3.0470228,
0,
3.0470228
],
[
3.0470228,
3.0470228,
0
]
] |
agm002734496
|
[
[
0,
0,
0
],
[
3.0470228,
3.0470228,
3.0470228
],
[
1.5235114,
1.5235114,
1.5235114
],
[
4.5705342,
4.5705342,
4.5705342
]
] |
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"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",
"Re",
"Ni",
"Ni"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
-4.237492,
0,
0
],
[
0,
-4.237492,
0
],
[
0,
0,
-4.237492
]
] | -30.311845
|
[
0.027,
0.567,
0.308,
0.308
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.280466
| 6.220131
|
pbe
| true
|
e16d310aea794802beeb11d9de3e55ab_225_Sc1Re1Ni2
|
[
"Mn",
"Os",
"Rh"
] | 4
|
A2BC
|
Mn2OsRh
|
Mn2 Os1 Rh1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.01423302,
0,
0
],
[
0,
3.01423302,
0
],
[
0,
0,
6.0460179
]
] |
agm004297077
|
[
[
0,
0,
0.008982145572777
],
[
0,
0,
3.014026804427223
],
[
1.50711651,
1.50711651,
1.511504475
],
[
1.50711651,
1.50711651,
4.534513425
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Mn",
"Mn",
"Os",
"Rh"
] |
2023-11-16 06:57:59
|
[
0.5,
0.25,
0.25
] |
[
[
9.198365,
0,
0
],
[
0,
9.198365,
0
],
[
0,
0,
9.041625
]
] | -37.052539
|
[
3.22,
3.22,
-0.18,
0.609
] |
[
[
0,
0,
-0.00448056
],
[
0,
0,
0.00448056
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 7.032497
| 2.07953
|
pbe
| true
|
d4cae91d966d3ed9cb0a440200fcf468_123_Mn2Os1Rh1
|
[
"Ce",
"Dy",
"Pt"
] | 4
|
A2BC
|
CeDyPt2
|
Ce1 Dy1 Pt2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.90276645,
0.00218712,
-0.00078181
],
[
2.45327736,
4.2448477,
-0.00069622
],
[
2.45397702,
1.41668493,
4.30200812
]
] |
agm002369448
|
[
[
7.357523798508074,
4.247792523998031,
3.2254232089086505
],
[
7.357059358678545,
4.247566818800463,
0.21994414177781438
],
[
4.904086544219669,
2.831329612244761,
1.9288327906283482
],
[
2.4525475383156876,
1.415931184447108,
1.07512128613345
]
] |
[{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ce",
"Pt",
"Pt",
"Dy"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
2.054276,
-0.21761417,
-0.01414836
],
[
-0.21761426,
2.3056233,
-0.00657516
],
[
-0.01414814,
-0.0065752,
2.1402035
]
] | -26.930168
|
[
0.488,
-0.014,
-0.014,
0.018
] |
[
[
0.00017726,
-0.00000835,
-0.00024464
],
[
-0.00044087,
-0.00018945,
-0.0008553
],
[
0.00035115,
0.00019498,
0.00096483
],
[
-0.00008754,
0.00000282,
0.0001351
]
] | 0.543975
| 6.59063
|
pbe
| true
|
3550e1d33fa3252d595357e12038d386_166_Ce1Dy1Pt2
|
[
"Ce",
"Dy",
"Pu"
] | 4
|
A2BC
|
CeDyPu2
|
Ce1 Dy1 Pu2
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.73062295,
0,
0
],
[
0,
4.8580365,
0
],
[
0,
0,
4.8580365
]
] |
agm001201648
|
[
[
2.365311475,
0,
0
],
[
2.365311475,
2.42901825,
2.42901825
],
[
0,
0,
2.42901825
],
[
0,
2.42901825,
0
]
] |
[{"mass": null, "name": "Dy", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Dy"]}, {"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
|
[
"Dy",
"Ce",
"Pu",
"Pu"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
1.4960556,
0,
0
],
[
0,
1.8769423,
0
],
[
0,
0,
1.8769423
]
] | -38.490267
|
[
0.154,
0.628,
5.409,
5.409
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 12.477901
| 11.594665
|
pbe
| true
|
eac5e9cfe4ebe2a8a9dacd7244b8af34_123_Ce1Dy1Pu2
|
[
"Mg",
"O",
"Sb",
"Sm"
] | 41
|
A24B10C6D
|
MgO24Sb10Sm6
|
Mg1 O24 Sb10 Sm6
| 4
|
[
1,
1,
1
] | 3
|
[
[
9.10867448,
-1e-8,
-3.22040271
],
[
-4.55433775,
7.88834352,
-3.22040271
],
[
0,
1e-8,
9.66120915
]
] |
mp-1234711
|
[
[
1.1385839274999996,
5.9162576375,
-1.6102011000000007
],
[
-1.1385846925000003,
5.916257642500001,
1.6102018649999996
],
[
5.6929214224999996,
1.9720858775,
1.6102018649999996
],
[
-2.5500000022660174e-7,
3.944171765,
4.83060483
],
[
4.554336985,
3.944171755,
-1.6102011000000007
],
[
3.4157528024999997,
1.9720858825,
4.83060483
],
[
0,
0,
0
],
[
4.554336729999999,
7.888343515062587,
-1.549734331904987
],
[
-2.3056730631325477,
3.993542456705189,
-1.63035685723705
],
[
4.611345609881231,
-5.0625869e-9,
-1.63035685723705
],
[
2.248664183251316,
3.8948010632948113,
1.5900463563790859
],
[
1.9188947038565187,
7.88834352,
1.3568645277261266
],
[
2.6354420261434806,
0,
1.8635392022738722
],
[
7.790953319368322,
2.2823597451176316,
-1.356863507726128
],
[
-3.2366165893683227,
5.605983774882369,
4.577267237726127
],
[
3.236615864488196,
5.605983770669033,
5.0839426371539975
],
[
1.317720865511803,
2.282359749330967,
-1.8635389071539983
],
[
-1.1389484281130882,
6.322137688760318,
4.274182542903427
],
[
2.394513173560182,
4.147418955833474,
3.6113895146421795
],
[
1.4902592051238446,
5.713632599805427,
1.0537731753046788
],
[
-2.7458390332338674,
7.888343522756877,
0.7218750380275925
],
[
-0.3513253233928648,
3.7409245741665362,
7.49458226722254
],
[
-0.904249459641965,
1.5662058412396922,
3.9422777480275926
],
[
-2.1598240401589974,
3.7409245681374736,
0.3909767037643008
],
[
3.4153981369568496,
1.5662058417550022,
7.49458226722254
],
[
3.6500874728758315,
6.322137678244989,
-2.498537439087263
],
[
6.044605691511206,
2.1747109201945727,
4.274182542903427
],
[
-0.2346901534011856,
7.888343517243124,
-2.8294260062356997
],
[
4.20302090791405,
4.147418951862517,
1.0537731753046788
],
[
5.9158400393645305,
2.3299423930859033,
-0.6647725518922458
],
[
2.269004215434434,
3.9300310335689805,
-1.2491370031799902
],
[
3.614188123785367,
1.6001044151058432,
2.5556174833959178
],
[
6.418288747219669,
-2.0284216000000004e-9,
2.5787156322661544
],
[
-0.4213632999969361,
3.9300310394762454,
2.5556174833959178
],
[
0.01632779095959247,
7.888343522028421,
1.9712468962301717
],
[
-0.9401312019646295,
6.288239104894156,
-0.6647725518922458
],
[
1.3451927157538979,
2.3299424031217155,
5.799099321120388
],
[
1.3615208079860253,
5.558401126878263,
5.7760271460298
],
[
6.8233414536059716,
3.958312480523735,
1.9712468962301717
],
[
-3.2091447329735674,
5.5584011269141165,
2.5787156322661544
],
[
4.132955720825642,
3.9583124864310397,
5.7760271460298
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}]
|
[
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Sm",
"Mg",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"Sb",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-03-27 05:57:38
|
[
0.024390243902439025,
0.5853658536585366,
0.24390243902439024,
0.14634146341463414
] |
[
[
0.38462916,
-3e-8,
1e-8
],
[
-3e-8,
0.38462917,
3e-8
],
[
1e-8,
3e-8,
0.38462924
]
] | -276.187332
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01971087
],
[
-0.00929179,
0.01609385,
-0.00657029
],
[
0.01858358,
0,
-0.00657029
],
[
-0.00929179,
-0.01609385,
-0.00657029
],
[
0.018827,
0,
0.0133127
],
[
-0.018827,
0,
-0.0133127
],
[
0.0094135,
-0.01630466,
-0.0133127
],
[
-0.0094135,
0.01630466,
0.0133127
],
[
0.0094135,
0.01630466,
-0.0133127
],
[
-0.0094135,
-0.01630466,
0.0133127
],
[
0.01161415,
0.01987393,
0.00806403
],
[
-0.00006997,
-0.00012118,
-0.02438997
],
[
0.01140426,
-0.01999512,
0.00806403
],
[
-0.02294844,
0,
0.00826192
],
[
-0.02301841,
0.00012118,
0.00806403
],
[
0.01147422,
-0.01987393,
0.00826192
],
[
-0.00006997,
0.00012118,
-0.02438997
],
[
0.01161415,
-0.01987393,
0.00806403
],
[
0.01147422,
0.01987393,
0.00826192
],
[
0.01140425,
0.01999512,
0.00806403
],
[
0.00013993,
0,
-0.02438997
],
[
-0.02301841,
-0.00012118,
0.00806403
],
[
0.00198263,
0.01595605,
0.00907008
],
[
0.0036148,
0.00626102,
-0.01698604
],
[
0.01282703,
-0.00969503,
0.00907008
],
[
-0.01842446,
0,
-0.00115412
],
[
-0.01480966,
0.00626102,
0.00907008
],
[
-0.0072296,
0,
-0.01698604
],
[
0.01282703,
0.00969503,
0.00907008
],
[
0.00921223,
0.01595605,
-0.00115412
],
[
0.00198263,
-0.01595605,
0.00907008
],
[
0.0036148,
-0.00626102,
-0.01698604
],
[
0.00921223,
-0.01595605,
-0.00115412
],
[
-0.01480966,
-0.00626102,
0.00907008
]
] | 0
| 6.184935
|
pbe
| true
|
9e71413d07a47e1e23cd60eb2dc748e4_217_Sm6Mg1Sb10O24
|
[
"Mg",
"O",
"Sc",
"Si"
] | 23
|
A14B4C4D
|
MgO14Sc4Si4
|
Mg1 Sc4 Si4 O14
| 4
|
[
1,
1,
1
] | 3
|
[
[
-3.11304461,
3.932212,
5.09957931
],
[
3.11304461,
-3.932212,
5.09957931
],
[
3.11304461,
3.932212,
-5.09957931
]
] |
agm005245376
|
[
[
1.7769889085760157e-16,
2.1038979387185464e-16,
9.41487310366517
],
[
3.11304461,
1.8815518026524798,
-0.19121953733658698
],
[
-4.402937144727588e-17,
2.05066019734752,
4.908359772663413
],
[
1.4728677608484817,
3.7883830520968314e-18,
2.5660192701372475
],
[
1.6401768491515187,
3.932212,
-2.5335600398627527
],
[
3.11304461,
1.53528443834632,
5.004465118449052
],
[
3.11304461,
-1.53528443834632,
5.004465118449052
],
[
1.6595567348057207,
-1.2571386184504263e-16,
7.195911313007214
],
[
1.45348787519428,
3.9322119999999994,
2.0963320030072143
],
[
1.230528725094592,
6.2227020146943595,
-1.0640323736066029
],
[
1.2752663203153487,
2.5984288896508,
1.1266032428202342
],
[
1.2305287250945924,
1.64172198530564,
-1.064032373606603
],
[
-1.3176489806083324e-17,
1.1508766237255941e-17,
1.1619651536379811
],
[
4.907885889659837e-17,
1.6284675844417506e-16,
7.41028375634389
],
[
1.8825158849054078,
2.29049001469436,
4.035546936393398
],
[
1.8377782896846517,
-1.3337831103492002,
6.226182552820234
],
[
1.2752663203153485,
5.265995110349199,
1.1266032428202342
],
[
1.0049824072818012e-16,
6.566713624465592e-17,
4.188197386488386
],
[
3.11304461,
0,
1.1265744811929257
],
[
1.882515884905408,
-2.29049001469436,
4.035546936393397
],
[
0,
3.932212,
3.0230628443092393
],
[
3.11304461,
-2.220446049250313e-16,
4.245439960259963
],
[
1.837778289684652,
1.3337831103492002,
6.226182552820235
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"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"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Mg",
"Sc",
"Sc",
"Sc",
"Sc",
"Si",
"Si",
"Si",
"Si",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.043478260869565216,
0.6086956521739131,
0.17391304347826086,
0.17391304347826086
] |
[
[
0.6269677,
0,
0
],
[
0,
1.1978692,
0
],
[
0,
0,
1.1122011
]
] | -179.627287
|
[
0.001,
0.118,
0.118,
0.279,
0.279,
0.006,
0.006,
-0.002,
-0.002,
0,
0.002,
0,
0.004,
0.001,
0,
0.002,
0.002,
0.004,
0.003,
0,
0.002,
-0.002,
0.002
] |
[
[
0,
0,
0.00179274
],
[
0,
0.00094824,
-0.00215222
],
[
0,
-0.00094824,
-0.00215222
],
[
-0.00046366,
0,
-0.00215073
],
[
0.00046366,
0,
-0.00215073
],
[
0,
0.00071487,
-0.0009793
],
[
0,
-0.00071487,
-0.0009793
],
[
0.00127542,
0,
0.00221158
],
[
-0.00127542,
0,
0.00221158
],
[
-0.00116426,
-0.00189996,
0.00174386
],
[
-0.0022788,
0.00064956,
0.00031707
],
[
-0.00116426,
0.00189996,
0.00174386
],
[
0,
0,
0.00306515
],
[
0,
0,
-0.00226274
],
[
0.00116426,
-0.00189996,
0.00174386
],
[
0.0022788,
0.00064956,
0.00031707
],
[
-0.0022788,
-0.00064956,
0.00031707
],
[
0,
0,
-0.00124257
],
[
0,
0,
0.00031056
],
[
0.00116426,
0.00189996,
0.00174386
],
[
0,
0,
0.00008
],
[
0,
0,
-0.00384554
],
[
0.0022788,
-0.00064956,
0.00031707
]
] | 1.108374
| 4.775101
|
pbe
| true
|
30e8f53fb2bc019f733ffa46eb47bcda_44_Mg1Sc4Si4O14
|
[
"Mg",
"O",
"Se",
"Tl"
] | 20
|
A12B4C3D
|
Mg3O12Se4Tl
|
Mg3 Tl1 Se4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.10912436,
-0.15070104,
-0.2093649
],
[
-1.85915741,
6.86337334,
-0.2093649
],
[
-1.85915741,
-2.37714153,
6.44196596
]
] |
agm004707447
|
[
[
3.1688146108809203,
2.931006958182172,
-0.2093649
],
[
2.0811523391190794,
-1.3989312781849008,
3.519633176038575
],
[
-1.8591574099999997,
2.803455090002729,
2.7129678839614244
],
[
0,
0,
0
],
[
5.704634508962081,
-0.9678447928220586,
3.01161808
],
[
-2.3138249689620816,
1.17244524972092,
5.985065410434204
],
[
1.6954047700000001,
6.298695698101138,
0.03817074956579584
],
[
1.6954047700000001,
2.167765385,
3.01161808
],
[
1.69540477,
0.7037920002231306,
4.065387430450171
],
[
5.13347083041355,
3.021290026677211,
0.46177459015308464
],
[
-1.7426612904135501,
4.856669646657049,
3.01161808
],
[
1.69540477,
-1.3746635183342593,
5.561461569846916
],
[
0.5098653906438706,
5.9651640887323625,
1.2822267360592676
],
[
-0.7804627403361544,
0.33158691057257317,
6.063676999497808
],
[
5.666576827284688,
0.6026147077381063,
2.239199268503859
],
[
2.88094414935613,
5.01310678688753,
-0.04044083949780822
],
[
-2.2757672872846872,
2.4034198903881347,
4.741009423940732
],
[
4.171272280336154,
-1.309300074318706,
3.7840368914961418
],
[
3.1162483055788344,
2.5205000178646264,
1.957848729549829
],
[
0.27456123442116565,
3.279004136912243,
3.01161808
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Mg",
"Mg",
"Mg",
"Tl",
"Se",
"Se",
"Se",
"Se",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.15,
0.6,
0.2,
0.05
] |
[
[
0.7308223,
0.13934214,
0.1935843
],
[
0.13934214,
0.8000077,
0.24751925
],
[
0.1935843,
0.24751925,
0.965715
]
] | -99.944778
|
[
0.001,
0.001,
0.001,
0.002,
-0.005,
-0.005,
-0.005,
0.271,
0.137,
-0.014,
-0.014,
-0.014,
-0.007,
-0.007,
-0.007,
-0.007,
-0.007,
-0.007,
0.137,
0.137
] |
[
[
-0.00087477,
0.00068415,
0
],
[
0.00087477,
0.00021717,
-0.00064877
],
[
0,
-0.00090132,
0.00064877
],
[
0,
0,
0
],
[
0.00102087,
-0.00079842,
0
],
[
-0.00102087,
-0.00025344,
0.00075713
],
[
0,
0.00105186,
-0.00075713
],
[
0,
0,
0
],
[
0,
0.00011723,
-0.00008438
],
[
-0.00084738,
-0.00021037,
0.00062846
],
[
0.00084738,
-0.00066273,
0
],
[
0,
0.0008731,
-0.00062846
],
[
-0.00113128,
0.00176679,
-0.00243334
],
[
-0.00251124,
-0.00178905,
0.00090302
],
[
0.00198731,
-0.0020941,
-0.00140989
],
[
0.00113128,
0.00286831,
-0.00090302
],
[
-0.00198731,
0.00067226,
0.00243334
],
[
0.00251124,
-0.00142421,
0.00140989
],
[
-0.00011378,
-0.00002825,
0.00008438
],
[
0.00011378,
-0.00008899,
0
]
] | 0.787898
| 8.448663
|
pbe
| true
|
c34850d8b4e6a06bcdb7bcd8bcd77b8d_155_Mg3Tl1Se4O12
|
[
"Mg",
"O",
"Se",
"Zn"
] | 32
|
ABCD
|
MgOSeZn
|
Mg1 O1 Se1 Zn1
| 4
|
[
1,
1,
1
] | 3
|
[
[
7.88627,
0,
0
],
[
0,
8.568388,
0
],
[
0,
0,
7.531733
]
] |
oqmd-3459752
|
[
[
5.91958,
0.0024,
0
],
[
1.9764400000000035,
4.281779999999997,
0
],
[
5.909819999999995,
4.286599999999997,
0
],
[
1.96669,
8.565980000000001,
0
],
[
1.9764400000000035,
0.0024,
3.765709999999997
],
[
1.96669,
4.286599999999997,
3.765709999999997
],
[
5.91958,
4.281779999999997,
3.766020000000003
],
[
5.909819999999995,
8.565980000000001,
3.766020000000003
],
[
1.8768600000000009,
2.1400999999999986,
0
],
[
5.819999999999997,
2.144089999999999,
0
],
[
2.066280000000003,
6.4242900000000045,
0
],
[
6.009409999999999,
6.428290000000004,
0
],
[
1.8768600000000009,
2.144089999999999,
3.765259999999997
],
[
2.066280000000003,
6.428290000000004,
3.765259999999997
],
[
5.819999999999997,
2.1400999999999986,
3.7664799999999974
],
[
6.009409999999999,
6.4242900000000045,
3.7664799999999974
],
[
3.9420499999999974,
0,
1.880439999999997
],
[
0.00109,
4.284010000000001,
1.880439999999997
],
[
7.885180000000001,
0,
1.8854300000000035
],
[
3.944230000000004,
4.284010000000001,
1.8854300000000035
],
[
0.00109,
0,
5.646299999999996
],
[
3.9420499999999974,
4.2843800000000005,
5.646299999999996
],
[
3.944230000000004,
0,
5.651299999999997
],
[
7.885180000000001,
4.2843800000000005,
5.651299999999997
],
[
1.1889699999999983,
2.1408299999999985,
1.8822200000000011
],
[
2.754159999999997,
6.425009999999996,
1.8822200000000011
],
[
5.132110000000003,
2.1408299999999985,
1.8836399999999975
],
[
6.697290000000001,
6.425009999999996,
1.8836399999999975
],
[
1.1889699999999983,
2.143369999999998,
5.648100000000004
],
[
2.754159999999997,
6.427570000000003,
5.648100000000004
],
[
5.132110000000003,
2.143369999999998,
5.649499999999996
],
[
6.697290000000001,
6.427570000000003,
5.649499999999996
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] |
2024-11-01 00:00:00
|
[
0.25,
0.25,
0.25,
0.25
] |
[
[
31.82013,
-0.00027,
0.00003
],
[
-0.00027,
6.78845,
0.00009
],
[
0.00003,
0.00009,
27.25588
]
] | -130.177
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
-0.005911,
-0.000693,
0.001354
],
[
-0.005903,
0.000728,
-0.001355
],
[
0.005903,
-0.000728,
0.001355
],
[
0.005911,
0.000693,
-0.001354
],
[
-0.005911,
-0.000693,
-0.00098
],
[
0.005903,
-0.000728,
-0.00098
],
[
-0.005903,
0.000728,
0.00098
],
[
0.005911,
0.000693,
0.00098
],
[
-0.008431,
0.003804,
-0.005849
],
[
-0.00843,
-0.003786,
0.005286
],
[
0.00843,
0.003786,
-0.005286
],
[
0.008431,
-0.003804,
0.005849
],
[
-0.00845,
-0.003784,
0.001452
],
[
0.008451,
-0.003801,
0.000528
],
[
-0.008451,
0.003801,
-0.000528
],
[
0.00845,
0.003784,
-0.001452
],
[
0.001864,
-0.002114,
0.003275
],
[
-0.002631,
-0.0004,
0.003286
],
[
-0.000893,
-0.003326,
-0.003276
],
[
0.000136,
-0.001609,
-0.003282
],
[
0.000893,
0.003326,
0.003276
],
[
-0.000136,
0.001609,
0.003282
],
[
-0.001864,
0.002114,
-0.003275
],
[
0.002631,
0.0004,
-0.003286
],
[
-0.017485,
0.007727,
0.004161
],
[
0.017934,
0.007783,
0.004363
],
[
-0.016728,
0.007729,
-0.004315
],
[
0.017178,
0.007784,
-0.004062
],
[
-0.017178,
-0.007784,
0.004062
],
[
0.016728,
-0.007729,
0.004315
],
[
-0.017934,
-0.007783,
-0.004363
],
[
0.017485,
-0.007727,
-0.004161
]
] | null | null |
pbe
| true
|
7d047d09f8af870e9bc29dcec68c7dcf_64_Mg8Zn8Se8O8
|
[
"Mg",
"O",
"Si",
"Sn"
] | 20
|
A6B2CD
|
MgO6Si2Sn
|
Mg2 O12 Si4 Sn2
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.36582708,
0.1574522,
1.27548025
],
[
1.50562229,
7.11526038,
0.66478919
],
[
0.13737736,
-0.02106864,
7.3018115
]
] |
mp-1046947
|
[
[
4.541523575176651,
2.0778104649161153,
6.416221435051137
],
[
2.467308658027789,
5.173833611467445,
2.8258680822406137
],
[
1.5041125626150487,
1.3459199171399026,
3.121658305843835
],
[
2.5659283013644854,
4.492477334707492,
6.723829427220025
],
[
4.442893062808435,
2.759166447840308,
2.518250237299726
],
[
5.504714167384951,
5.905724022860097,
6.120422634156165
],
[
1.6692852983359987,
1.0116540325102217,
6.696830078503018
],
[
5.339533711254421,
6.240003823106138,
2.545249640114863
],
[
2.922286849075488,
2.176113397482987,
2.8811511249023853
],
[
1.4150851596116245,
5.056569984883579,
5.667605756545156
],
[
4.0865467523738825,
5.075537815229593,
6.360931755367054
],
[
5.593736204561297,
2.1950737976642203,
3.5744739079745926
],
[
1.0417396401425907,
1.5243363370978387,
4.682231552583522
],
[
2.7537510718799174,
2.8820685628126386,
6.495043346064615
],
[
5.96708708985741,
5.727307602902162,
4.559849387416478
],
[
4.255068786670713,
4.369568104474781,
2.747035653665945
],
[
5.036425257822789,
2.3521485831517346,
8.313273877294195
],
[
3.7653175619118464,
0.336279445151848,
5.88369969548902
],
[
3.243503802261073,
6.915364337395952,
3.3583799690307297
],
[
1.9724068380042907,
4.899495514300465,
0.9288083381860557
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}]
|
[
"Mg",
"Mg",
"Si",
"Si",
"Si",
"Si",
"Sn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2019-10-22 22:05:34
|
[
0.1,
0.6,
0.2,
0.1
] |
[
[
2.99678451,
0.24660188,
0.17040677
],
[
0.24660234,
3.02823239,
-0.40951681
],
[
0.17040726,
-0.40951691,
3.05118223
]
] | -140.757531
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0.00438316,
0.02286117,
-0.02126165
],
[
-0.00438316,
-0.02286117,
0.02126165
],
[
-0.01349458,
-0.0290427,
0.00436671
],
[
0.00629789,
-0.00849296,
0.0305427
],
[
-0.00629789,
0.00849296,
-0.0305427
],
[
0.01349458,
0.0290427,
-0.00436671
],
[
0.00351622,
0.01833947,
-0.01705631
],
[
-0.00351622,
-0.01833947,
0.01705631
],
[
-0.0202517,
-0.00207797,
-0.02424203
],
[
0.02359588,
0.01952014,
0.00802024
],
[
0.0202517,
0.00207797,
0.02424203
],
[
-0.02359588,
-0.01952014,
-0.00802024
],
[
0.00320428,
0.01352906,
-0.02361342
],
[
0.00407579,
0.02444146,
-0.01170042
],
[
-0.00320428,
-0.01352906,
0.02361342
],
[
-0.00407579,
-0.02444146,
0.01170042
],
[
-0.01970231,
0.01228759,
-0.00386844
],
[
0.02214371,
0.00044598,
-0.0079742
],
[
-0.02214371,
-0.00044598,
0.0079742
],
[
0.01970231,
-0.01228759,
0.00386844
]
] | 0
| 3.59738
|
pbe
| true
|
f91d342e490438490784b7ef15cae8e8_15_Mg2Si4Sn2O12
|
[
"Cd",
"Th",
"Tm"
] | 4
|
A2BC
|
CdThTm2
|
Tm2 Th1 Cd1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.58367304,
0,
0
],
[
0,
3.58367304,
0
],
[
0,
0,
8.76694837
]
] |
agm001126754
|
[
[
0,
0,
6.766005410511989
],
[
0,
0,
2.0009429594880106
],
[
1.79183652,
1.79183652,
4.383474185
],
[
1.79183652,
1.79183652,
0
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}]
|
[
"Tm",
"Tm",
"Th",
"Cd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.5
] |
[
[
1.2240288,
0,
0
],
[
0,
1.2240288,
0
],
[
0,
0,
1.6953136
]
] | -17.917837
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00193591
],
[
0,
0,
-0.00193591
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00001
| 5.452274
|
pbe
| true
|
c58280f5a9883dbc06cf66c8986fa4fc_123_Tm2Th1Cd1
|
[
"Cd",
"Th",
"Y"
] | 4
|
A2BC
|
CdTh2Y
|
Y1 Th2 Cd1
| 3
|
[
1,
1,
1
] | 3
|
[
[
5.09162484,
0,
0
],
[
0,
4.82402595,
0
],
[
0,
0,
4.82402595
]
] |
agm001230985
|
[
[
2.54581242,
0,
0
],
[
0,
0,
2.412012975
],
[
0,
2.412012975,
0
],
[
2.54581242,
2.412012975,
2.412012975
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Th",
"Th",
"Cd"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
1.6219984,
0,
0
],
[
0,
1.3973005,
0
],
[
0,
0,
1.3973005
]
] | -22.312192
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013
| 4.980641
|
pbe
| true
|
f521720aa0c43a733850aff96c995e1b_123_Y1Th2Cd1
|
[
"Be",
"N",
"Te"
] | 5
|
A3BC
|
Be3NTe
|
Be3 Te1 N1
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.83923581,
0,
0
],
[
0,
3.83923581,
0
],
[
0,
0,
3.83923581
]
] |
agm002423404
|
[
[
0,
1.919617905,
0
],
[
0,
0,
1.919617905
],
[
1.919617905,
0,
0
],
[
1.919617905,
1.919617905,
1.919617905
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}]
|
[
"Be",
"Be",
"Be",
"Te",
"N"
] |
2023-11-16 06:57:59
|
[
0.6,
0.2,
0.2
] |
[
[
-0.543483,
0,
0
],
[
0,
-0.543483,
0
],
[
0,
0,
-0.543483
]
] | -21.457362
|
[
0,
0,
-0.001,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0
| 2.321999
|
pbe
| true
|
0185cacb2e1681ec1a4c8a51fce314c8_221_Be3Te1N1
|
[
"Be",
"Ni",
"Pb"
] | 3
|
ABC
|
BeNiPb
|
Be1 Ni1 Pb1
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.15143917,
0,
0
],
[
2.07571959,
3.59525178,
0
],
[
2.07571959,
1.19841726,
3.38963589
]
] |
agm003860253
|
[
[
0,
0,
0
],
[
6.227158762499999,
3.59525178,
2.5422269175
],
[
4.151439175,
2.39683452,
1.694817945
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}]
|
[
"Pb",
"Ni",
"Be"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-4.123666,
0,
0
],
[
0,
-4.123666,
0
],
[
0,
0,
-4.123666
]
] | -12.290966
|
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000043
| 2.3988
|
pbe
| true
|
d2c74ddb0288a38f2be1027364b2eae3_216_Be1Ni1Pb1
|
[
"Mg",
"O",
"Sn",
"Zn"
] | 64
|
A32B30CD
|
Mg30O32SnZn
|
Mg30 Zn1 Sn1 O32
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.58116167,
0,
0
],
[
0,
8.61143878,
0
],
[
0,
0,
8.61143878
]
] |
agm003276850
|
[
[
0,
4.30571939,
0
],
[
4.290580835,
4.30571939,
0
],
[
0,
0,
4.30571939
],
[
4.290580835,
0,
4.30571939
],
[
0,
4.30571939,
4.30571939
],
[
4.290580835,
4.30571939,
4.30571939
],
[
2.1045203744780463,
2.197656743991111,
0
],
[
6.4766412955219534,
2.197656743991111,
0
],
[
2.1045203744780463,
6.413782036008889,
0
],
[
6.4766412955219534,
6.413782036008889,
0
],
[
2.1394029682898297,
2.1579251155191717,
4.30571939
],
[
6.44175870171017,
2.1579251155191717,
4.30571939
],
[
2.1394029682898297,
6.453513664480829,
4.30571939
],
[
6.44175870171017,
6.453513664480829,
4.30571939
],
[
2.1045203744780463,
0,
2.197656743991111
],
[
6.4766412955219534,
0,
2.197656743991111
],
[
2.1394029682898297,
4.30571939,
2.1579251155191717
],
[
6.44175870171017,
4.30571939,
2.1579251155191717
],
[
2.1045203744780463,
0,
6.413782036008889
],
[
6.4766412955219534,
0,
6.413782036008889
],
[
2.1394029682898297,
4.30571939,
6.453513664480829
],
[
6.44175870171017,
4.30571939,
6.453513664480829
],
[
0,
2.1560014923244952,
2.1560014923244952
],
[
4.290580835,
2.1905700465614983,
2.1905700465614983
],
[
0,
6.455437287675505,
2.1560014923244952
],
[
4.290580835,
6.420868733438502,
2.1905700465614983
],
[
0,
2.1560014923244952,
6.455437287675505
],
[
4.290580835,
2.1905700465614983,
6.420868733438502
],
[
0,
6.455437287675505,
6.455437287675505
],
[
4.290580835,
6.420868733438502,
6.420868733438502
],
[
0,
0,
0
],
[
4.290580835,
0,
0
],
[
0,
0,
2.2308912141323165
],
[
4.290580835,
0,
2.320361737968046
],
[
0,
4.30571939,
2.166969623555418
],
[
4.290580835,
4.30571939,
2.1818804159173752
],
[
0,
0,
6.380547565867683
],
[
4.290580835,
0,
6.291077042031954
],
[
0,
4.30571939,
6.444469156444582
],
[
4.290580835,
4.30571939,
6.429558364082625
],
[
2.1470207229391387,
2.1478294091510506,
2.1478294091510506
],
[
6.434140947060861,
2.1478294091510506,
2.1478294091510506
],
[
2.1470207229391387,
6.463609370848949,
2.1478294091510506
],
[
6.434140947060861,
6.463609370848949,
2.1478294091510506
],
[
2.1470207229391387,
2.1478294091510506,
6.463609370848949
],
[
6.434140947060861,
2.1478294091510506,
6.463609370848949
],
[
2.1470207229391387,
6.463609370848949,
6.463609370848949
],
[
6.434140947060861,
6.463609370848949,
6.463609370848949
],
[
1.9824360157757228,
0,
0
],
[
6.598725654224277,
0,
0
],
[
2.1256838360699173,
4.30571939,
0
],
[
6.4554778339300825,
4.30571939,
0
],
[
2.1256838360699173,
0,
4.30571939
],
[
6.4554778339300825,
0,
4.30571939
],
[
2.1398012200029344,
4.30571939,
4.30571939
],
[
6.441360449997066,
4.30571939,
4.30571939
],
[
0,
2.2308912141323165,
0
],
[
4.290580835,
2.320361737968046,
0
],
[
0,
6.380547565867683,
0
],
[
4.290580835,
6.291077042031954,
0
],
[
0,
2.166969623555418,
4.30571939
],
[
4.290580835,
2.1818804159173752,
4.30571939
],
[
0,
6.444469156444582,
4.30571939
],
[
4.290580835,
6.429558364082625,
4.30571939
]
] |
[{"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"]}, {"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"]}]
|
[
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Zn",
"Sn",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"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
|
[
0.46875,
0.5,
0.015625,
0.015625
] |
[
[
0.9261471,
0,
0
],
[
0,
0.8377092,
0
],
[
0,
0,
0.8377092
]
] | -376.279824
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00155207,
0.00360345,
0
],
[
0.00155207,
0.00360345,
0
],
[
-0.00155207,
-0.00360345,
0
],
[
0.00155207,
-0.00360345,
0
],
[
0.00124021,
-0.00023589,
0
],
[
-0.00124021,
-0.00023589,
0
],
[
0.00124021,
0.00023589,
0
],
[
-0.00124021,
0.00023589,
0
],
[
-0.00155207,
0,
0.00360345
],
[
0.00155207,
0,
0.00360345
],
[
0.00124021,
0,
-0.00023589
],
[
-0.00124021,
0,
-0.00023589
],
[
-0.00155207,
0,
-0.00360345
],
[
0.00155207,
0,
-0.00360345
],
[
0.00124021,
0,
0.00023589
],
[
-0.00124021,
0,
0.00023589
],
[
0,
0.00145264,
0.00145264
],
[
0,
0.00208495,
0.00208495
],
[
0,
-0.00145264,
0.00145264
],
[
0,
-0.00208495,
0.00208495
],
[
0,
0.00145264,
-0.00145264
],
[
0,
0.00208495,
-0.00208495
],
[
0,
-0.00145264,
-0.00145264
],
[
0,
-0.00208495,
-0.00208495
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00024498
],
[
0,
0,
0.00268851
],
[
0,
0,
-0.00185309
],
[
0,
0,
-0.00011253
],
[
0,
0,
0.00024498
],
[
0,
0,
-0.00268851
],
[
0,
0,
0.00185309
],
[
0,
0,
0.00011253
],
[
-0.00005178,
0.00041907,
0.00041907
],
[
0.00005178,
0.00041907,
0.00041907
],
[
-0.00005178,
-0.00041907,
0.00041907
],
[
0.00005178,
-0.00041907,
0.00041907
],
[
-0.00005178,
0.00041907,
-0.00041907
],
[
0.00005178,
0.00041907,
-0.00041907
],
[
-0.00005178,
-0.00041907,
-0.00041907
],
[
0.00005178,
-0.00041907,
-0.00041907
],
[
-0.00137167,
0,
0
],
[
0.00137167,
0,
0
],
[
0.00067033,
0,
0
],
[
-0.00067033,
0,
0
],
[
0.00067033,
0,
0
],
[
-0.00067033,
0,
0
],
[
0.00292951,
0,
0
],
[
-0.00292951,
0,
0
],
[
0,
-0.00024498,
0
],
[
0,
0.00268851,
0
],
[
0,
0.00024498,
0
],
[
0,
-0.00268851,
0
],
[
0,
-0.00185309,
0
],
[
0,
-0.00011253,
0
],
[
0,
0.00185309,
0
],
[
0,
0.00011253,
0
]
] | -0.000001
| 0
|
pbe
| true
|
b5949321e9ec850d34924734428401d1_123_Mg30Zn1Sn1O32
|
[
"Ge",
"Ta",
"Te"
] | 14
|
A5BC
|
GeTaTe5
|
Ta2 Ge2 Te10
| 3
|
[
1,
1,
1
] | 3
|
[
[
3.84239688,
-4e-8,
0
],
[
-0.00000246,
15.72887361,
0
],
[
0,
0,
19.20693238
]
] |
agm2000141757
|
[
[
3.842394996575982,
11.796655482077472,
9.531692572666474
],
[
3.842396226576031,
3.9322183625000005,
9.675240767680146
],
[
1.921196441087872,
15.728872017112636,
9.603468110693237
],
[
1.9211979784792528,
7.864437571443673,
9.60346715034662
],
[
3.8423944523089077,
14.293909555911371,
11.139424405149603
],
[
3.8423955286132294,
6.429471492601483,
8.067505862087838
],
[
1.92119638957824,
13.35576845930225,
8.045954147402886
],
[
1.9211975811542958,
5.491331497013515,
11.160978232597113
],
[
1.9211980688457042,
2.3731052679864857,
11.160978232597113
],
[
1.921196877269673,
10.237542072986486,
8.045954147402886
],
[
3.84239638660322,
1.4349655469759959,
8.067505285879866
],
[
3.842395118179424,
9.299401250954844,
11.13942478928825
],
[
1.9211965950000245,
11.796655030211264,
11.70693259652808
],
[
1.921197748152087,
3.932218225211265,
7.500000359679891
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Ta",
"Ta",
"Ge",
"Ge",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] |
2023-11-16 06:57:59
|
[
0.14285714285714285,
0.14285714285714285,
0.7142857142857143
] |
[
[
0.21347618,
-4e-8,
0
],
[
-4e-8,
0.24806839,
0
],
[
0,
0,
-0.08119901
]
] | -66.796425
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
-0.00084363
],
[
0,
0,
0.00084363
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00043798,
-0.0036542
],
[
0,
-0.00043798,
0.0036542
],
[
0,
-0.00122489,
0.00028117
],
[
0,
-0.00122489,
-0.00028117
],
[
0,
0.00122489,
-0.00028117
],
[
0,
0.00122489,
0.00028117
],
[
0,
0.00043798,
0.0036542
],
[
0,
0.00043798,
-0.0036542
],
[
0,
0,
0.00146711
],
[
0,
0,
-0.00146711
]
] | 0
| 2.31264
|
pbe
| true
|
b5b3623da7e72b4cbef8221d23d1101b_51_Ta2Ge2Te10
|
[
"Mg",
"O",
"Sr",
"V"
] | 20
|
A12B4C3D
|
Mg3O12SrV4
|
Sr1 Mg3 V4 O12
| 4
|
[
1,
1,
1
] | 3
|
[
[
6.88164107,
-0.34808861,
-0.48359013
],
[
-1.99591919,
6.59503268,
-0.48359013
],
[
-1.99591919,
-2.55200682,
6.10045708
]
] |
agm004708256
|
[
[
0,
0,
0
],
[
3.0041984854536756,
2.6844511161247326,
-0.48359013
],
[
1.8815233945463241,
-1.5894037995716026,
3.2247497591783425
],
[
-1.99591919,
2.59988993344687,
2.3921171908216574
],
[
5.322259503948251,
-1.1850050720412646,
2.56663841
],
[
-2.4324568139482516,
0.8848865638337801,
5.44228311653269
],
[
1.444901345,
5.8425243832074845,
-0.30900629653269035
],
[
1.4449013450000001,
1.8474686249999999,
2.56663841
],
[
1.444901345,
0.4468044192598002,
3.574837757553996
],
[
5.07938445831149,
2.7497552085623953,
-0.12887789190687515
],
[
-2.1895817683114913,
4.689990257421844,
2.56663841
],
[
1.4449013450000001,
-1.8973395909842397,
5.262154711906875
],
[
0.04832313079372695,
5.239901094456844,
0.7265434167208334
],
[
-0.9572442453730523,
-0.1878527887775615,
5.199534467524586
],
[
5.0738862021182305,
0.2733272641306456,
1.4723229871901085
],
[
2.8414795592062725,
4.669242178049552,
-0.06625764752458572
],
[
-2.1840835121182303,
2.3855185102470995,
4.4067334032791665
],
[
3.8470469353730516,
-1.2953245081065785,
3.6609538328098914
],
[
2.804300841469176,
2.184949331093596,
1.558439062446004
],
[
0.08550184853082388,
2.9106521246466044,
2.56663841
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}]
|
[
"Sr",
"Mg",
"Mg",
"Mg",
"V",
"V",
"V",
"V",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.15,
0.6,
0.05,
0.2
] |
[
[
1.0091395,
-0.03169252,
-0.04402956
],
[
-0.03169252,
0.99340373,
-0.05629674
],
[
-0.04402956,
-0.05629674,
0.95571464
]
] | -138.237258
|
[
0.017,
0,
0,
0,
1.058,
1.058,
1.058,
0.936,
-0.058,
-0.068,
-0.068,
-0.068,
-0.025,
-0.025,
-0.025,
-0.025,
-0.025,
-0.025,
-0.058,
-0.058
] |
[
[
0,
0,
0
],
[
-0.00016338,
0.00012778,
0
],
[
0.00016338,
0.00004056,
-0.00012117
],
[
0,
-0.00016834,
0.00012117
],
[
0.00280969,
-0.00219745,
0
],
[
-0.00280969,
-0.00069753,
0.00208381
],
[
0,
0.00289498,
-0.00208381
],
[
0,
0,
0
],
[
0,
-0.0020624,
0.00148452
],
[
0.00298374,
0.00074074,
-0.00221289
],
[
-0.00298374,
0.00233358,
0
],
[
0,
-0.00307431,
0.00221289
],
[
0.00074381,
-0.00305364,
0.00210446
],
[
0.00269836,
0.00143628,
-0.00222771
],
[
-0.00314289,
0.00200002,
0.00065487
],
[
-0.00074381,
-0.00296493,
0.00222771
],
[
0.00314289,
0.00001386,
-0.00210446
],
[
-0.00269836,
0.00256841,
-0.00065487
],
[
0.00200164,
0.00049692,
-0.00148452
],
[
-0.00200164,
0.00156548,
0
]
] | 3.999986
| -0.037043
|
pbe
| true
|
1ebbc885e7150cc79fa056537025b53a_155_Sr1Mg3V4O12
|
[
"Be",
"Ni",
"Pu"
] | 3
|
ABC
|
BeNiPu
|
Pu1 Be1 Ni1
| 3
|
[
1,
1,
1
] | 3
|
[
[
2.49396669,
0,
0
],
[
0,
2.49396669,
0
],
[
-1.24698334,
-1.24698334,
5.88381762
]
] |
agm003155548
|
[
[
1.246983346950923,
1.246983346950923,
2.2957750245326523
],
[
1.555169201550105e-8,
1.555169201550105e-8,
3.626618845443883
],
[
1.2469833374973849,
1.2469833374973849,
5.845241370023466
]
] |
[{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}]
|
[
"Ni",
"Be",
"Pu"
] |
2023-11-16 06:57:59
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-4.648127,
0,
0
],
[
0,
-4.648127,
0
],
[
0,
0,
-4.6574025
]
] | -23.722807
|
[
0,
0,
0.008
] |
[
[
0,
0,
-0.00485738
],
[
0,
0,
0.00463099
],
[
0,
0,
0.00022638
]
] | 0.006978
| 4.518367
|
pbe
| true
|
5e81b88e78fd98162c7794e716f2c8cd_107_Pu1Be1Ni1
|
[
"Mg",
"Os"
] | 5
|
A4B
|
Mg4Os
|
Mg4 Os1
| 2
|
[
1,
1,
1
] | 3
|
[
[
-1.81993193,
1.81993193,
7.62063546
],
[
1.81993193,
-1.81993193,
7.62063546
],
[
1.81993193,
1.81993193,
-7.62063546
]
] |
agm005419286
|
[
[
0,
1.81993193,
3.81031773
],
[
-2.47980236148976e-17,
2.47980236148976e-17,
6.325918758586167
],
[
-8.622427884761805e-17,
8.622427884761805e-17,
8.915352161413834
],
[
1.81993193,
0,
3.81031773
],
[
0,
0,
0
]
] |
[{"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",
"Mg",
"Mg",
"Mg",
"Os"
] |
2023-11-16 06:57:59
|
[
0.8,
0.2
] |
[
[
2.0055192,
0,
0
],
[
0,
2.0055192,
0
],
[
0,
0,
1.2586005
]
] | -14.199314
|
[
0,
0,
0,
0,
0.005
] |
[
[
0,
0,
0
],
[
0,
0,
-0.02040524
],
[
0,
0,
0.02040524
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.004185
| 3.7268
|
pbe
| true
|
5c9f51a0225c590b4db1b276e132fc9a_139_Mg4Os1
|
[
"Be",
"Ni",
"Re"
] | 4
|
A2BC
|
BeNi2Re
|
Be1 Re1 Ni2
| 3
|
[
1,
1,
1
] | 3
|
[
[
0,
2.84665794,
2.84665794
],
[
2.84665794,
0,
2.84665794
],
[
2.84665794,
2.84665794,
0
]
] |
agm002644326
|
[
[
2.84665794,
2.84665794,
2.84665794
],
[
0,
0,
0
],
[
1.42332897,
1.42332897,
1.42332897
],
[
4.26998691,
4.26998691,
4.26998691
]
] |
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Re",
"Be",
"Ni",
"Ni"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
-7.5116153,
0,
0
],
[
0,
-7.5116153,
0
],
[
0,
0,
-7.5116153
]
] | -27.241461
|
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001
| 3.77234
|
pbe
| true
|
2282b51335723c5885e2e06f6159aaec_225_Be1Re1Ni2
|
[
"Mg",
"O",
"Tc",
"Te"
] | 12
|
ABCD
|
MgOTcTe
|
Mg3 Tc3 Te3 O3
| 4
|
[
1,
1,
1
] | 3
|
[
[
3.41392445,
0,
0
],
[
-1.70696222,
2.9565453,
0
],
[
0,
0,
21.3665655
]
] |
agm002117388
|
[
[
0,
0,
19.675424702900084
],
[
-0.0000017036288901187005,
1.9710311855151001,
12.553243325088586
],
[
1.7069639336288902,
0.9855141144849,
5.431040580711585
],
[
0,
0,
7.71889570848144
],
[
-0.0000017036288901187005,
1.9710311855151001,
0.5967143306699401
],
[
1.7069639336288902,
0.9855141144849,
14.84107708629294
],
[
0,
0,
16.515578029512767
],
[
-0.0000017036288901187005,
1.9710311855151001,
9.393396651701266
],
[
1.7069639336288902,
0.9855141144849,
2.2711939073242653
],
[
0,
0,
5.54280374320071
],
[
-0.0000017036288901187005,
1.9710311855151001,
19.78718786538921
],
[
1.7069639336288902,
0.9855141144849,
12.664985121012212
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Mg",
"Mg",
"Mg",
"Tc",
"Tc",
"Tc",
"Te",
"Te",
"Te",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.25,
0.25,
0.25,
0.25
] |
[
[
0.42526555,
0,
0
],
[
0,
0.42526555,
0
],
[
0,
0,
0.12874869
]
] | -71.989647
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0.00538437
],
[
0,
0,
0.00538437
],
[
0,
0,
0.00538437
],
[
0,
0,
-0.00154806
],
[
0,
0,
-0.00154806
],
[
0,
0,
-0.00154806
],
[
0,
0,
-0.00108567
],
[
0,
0,
-0.00108567
],
[
0,
0,
-0.00108567
],
[
0,
0,
-0.00275063
],
[
0,
0,
-0.00275063
],
[
0,
0,
-0.00275063
]
] | 0.001119
| 6.216543
|
pbe
| true
|
8de114eb673a899abcaf07d063331655_160_Mg3Tc3Te3O3
|
[
"Mg",
"O",
"Tc",
"Tl"
] | 10
|
A6B2CD
|
MgO6TcTl2
|
Mg1 Tl2 Tc1 O6
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.4072016,
0,
0
],
[
0,
6.3616159,
0
],
[
0,
-3.18080795,
5.50932098
]
] |
agm004964420
|
[
[
2.7036008,
0,
0
],
[
5.16345387375464,
-3.1808079851767416e-8,
3.6728806716977367
],
[
0.24374772624536,
3.1808079818080794,
1.8364403083022633
],
[
0,
0,
0
],
[
4.233507337269904,
-3.1808079463694096e-8,
1.5088721700487249
],
[
4.233507337269904,
-1.8740863677378379,
4.754884922522242
],
[
4.233507337269904,
1.8740863041216789,
4.754884922522242
],
[
1.173694262730096,
5.054894317737839,
0.7544360574777575
],
[
1.173694262730096,
1.306721645878321,
0.7544360574777575
],
[
1.173694262730096,
3.18080798180808,
4.0004488099512745
]
] |
[{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Mg",
"Tl",
"Tl",
"Tc",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2023-11-16 06:57:59
|
[
0.1,
0.6,
0.1,
0.2
] |
[
[
0.3745061,
0,
0
],
[
0,
0.62966394,
0
],
[
0,
0,
0.62966394
]
] | -57.844383
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00081375,
0,
0
],
[
0.00081375,
0,
0
],
[
0,
0,
0
],
[
-0.0011777,
0,
-0.00040928
],
[
-0.0011777,
-0.00035444,
0.00020464
],
[
-0.0011777,
0.00035444,
0.00020464
],
[
0.0011777,
0.00035444,
-0.00020464
],
[
0.0011777,
-0.00035444,
-0.00020464
],
[
0.0011777,
0,
0.00040928
]
] | 0
| 2.819542
|
pbe
| true
|
1ebf9abf28d4383104905caf383d7894_164_Mg1Tl2Tc1O6
|
[
"Ge",
"Se",
"Sn"
] | 8
|
A2BC
|
GeSe2Sn
|
Sn2 Ge2 Se4
| 3
|
[
1,
1,
1
] | 3
|
[
[
6.63406318,
0,
0
],
[
0,
6.63406318,
0
],
[
3.31703159,
3.31703159,
6.38298504
]
] |
agm002834061
|
[
[
3.31703159,
3.31703159,
0
],
[
3.31703159,
6.63406318,
3.19149252
],
[
0,
0,
0
],
[
6.63406318,
3.31703159,
3.19149252
],
[
4.801037689643782,
1.658515795,
1.59574626
],
[
1.833025490356218,
4.975547385,
1.59574626
],
[
4.9755473850000005,
5.150057080356218,
4.78723878
],
[
8.292578975,
8.118069279643782,
4.78723878
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Ge",
"Ge",
"Sn",
"Sn",
"Se",
"Se",
"Se",
"Se"
] |
2023-11-16 06:57:59
|
[
0.25,
0.5,
0.25
] |
[
[
1.0846857,
0,
0
],
[
0,
1.0846857,
0
],
[
0,
0,
0.960936
]
] | -31.754675
|
[
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00759854,
0,
0
],
[
-0.00759854,
0,
0
],
[
0,
-0.00759854,
0
],
[
0,
0.00759854,
0
]
] | 0
| 0.180947
|
pbe
| true
|
4f62451de68603bad94e09ddd74585b2_122_Sn2Ge2Se4
|
[
"Mg",
"O",
"Ti",
"Y"
] | 64
|
A32B30CD
|
Mg30O32TiY
|
Mg30 O32 Ti1 Y1
| 4
|
[
1,
1,
1
] | 3
|
[
[
8.60244924,
0,
0
],
[
0,
8.61062606,
0
],
[
0,
0,
8.61062606
]
] |
mp-1037674
|
[
[
0,
0,
0
],
[
0,
0,
4.30531303
],
[
0,
4.30531303,
0
],
[
4.30122462,
0,
0
],
[
4.30122462,
0,
4.30531303
],
[
4.30122462,
4.30531303,
0
],
[
4.30122462,
4.30531303,
4.30531303
],
[
0,
2.2187445338169303,
2.2187445338169303
],
[
0,
2.2187445338169303,
6.39188152618307
],
[
0,
6.39188152618307,
2.2187445338169303
],
[
0,
6.39188152618307,
6.39188152618307
],
[
4.30122462,
2.1636602923608557,
2.1636602923608557
],
[
4.30122462,
2.1636602923608557,
6.446965767639144
],
[
4.30122462,
6.446965767639144,
2.1636602923608557
],
[
4.30122462,
6.446965767639144,
6.446965767639144
],
[
2.2023297186839255,
0,
2.213034397145241
],
[
2.2023297186839255,
0,
6.397591662854758
],
[
2.1493250394957264,
4.30531303,
2.165957176862361
],
[
2.1493250394957264,
4.30531303,
6.4446688831376395
],
[
6.400119521316074,
0,
2.213034397145241
],
[
6.400119521316074,
0,
6.397591662854758
],
[
6.4531242005042735,
4.30531303,
2.165957176862361
],
[
6.4531242005042735,
4.30531303,
6.4446688831376395
],
[
2.2023297186839255,
2.213034397145241,
0
],
[
2.1493250394957264,
2.165957176862361,
4.30531303
],
[
2.2023297186839255,
6.397591662854758,
0
],
[
2.1493250394957264,
6.4446688831376395,
4.30531303
],
[
6.400119521316074,
2.213034397145241,
0
],
[
6.4531242005042735,
2.165957176862361,
4.30531303
],
[
6.400119521316074,
6.397591662854758,
0
],
[
6.4531242005042735,
6.4446688831376395,
4.30531303
],
[
0,
4.30531303,
4.30531303
],
[
2.231810656327375,
0,
0
],
[
2.1767901652087667,
0,
4.30531303
],
[
2.1767901652087667,
4.30531303,
0
],
[
2.248996113272093,
4.30531303,
4.30531303
],
[
6.370638583672625,
0,
0
],
[
6.425659074791233,
0,
4.30531303
],
[
6.425659074791233,
4.30531303,
0
],
[
6.353453126727908,
4.30531303,
4.30531303
],
[
2.146160714567285,
2.1436156159557815,
2.1436156159557815
],
[
2.146160714567285,
2.1436156159557815,
6.4670104440442175
],
[
2.146160714567285,
6.4670104440442175,
2.1436156159557815
],
[
2.146160714567285,
6.4670104440442175,
6.4670104440442175
],
[
6.456288525432715,
2.1436156159557815,
2.1436156159557815
],
[
6.456288525432715,
2.1436156159557815,
6.4670104440442175
],
[
6.456288525432715,
6.4670104440442175,
2.1436156159557815
],
[
6.456288525432715,
6.4670104440442175,
6.4670104440442175
],
[
0,
0,
2.222302444504922
],
[
0,
0,
6.388323615495078
],
[
0,
4.30531303,
2.05136972065622
],
[
0,
4.30531303,
6.559256339343779
],
[
4.30122462,
0,
2.1595631842689866
],
[
4.30122462,
0,
6.451062875731013
],
[
4.30122462,
4.30531303,
2.1392650971389666
],
[
4.30122462,
4.30531303,
6.4713609628610325
],
[
0,
2.222302444504922,
0
],
[
0,
2.05136972065622,
4.30531303
],
[
0,
6.388323615495078,
0
],
[
0,
6.559256339343779,
4.30531303
],
[
4.30122462,
2.1595631842689866,
0
],
[
4.30122462,
2.1392650971389666,
4.30531303
],
[
4.30122462,
6.451062875731013,
0
],
[
4.30122462,
6.4713609628610325,
4.30531303
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"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"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Ti",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2018-05-29 19:30:14
|
[
0.46875,
0.5,
0.015625,
0.015625
] |
[
[
-4.13079547,
0,
0
],
[
0,
-3.41000208,
0
],
[
0,
0,
-3.41000208
]
] | -389.961011
|
[
0.018,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
-0.001,
0,
0,
-0.001,
-0.001,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1.991,
0,
0,
0,
0.009,
0,
0,
0,
0.009,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0.009,
0.009,
0,
0,
0,
0,
-0.001,
0.012,
-0.001,
0.012,
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.01415524,
-0.01415524
],
[
0,
-0.01415524,
0.01415524
],
[
0,
0.01415524,
-0.01415524
],
[
0,
0.01415524,
0.01415524
],
[
0,
0.02131301,
0.02131301
],
[
0,
0.02131301,
-0.02131301
],
[
0,
-0.02131301,
0.02131301
],
[
0,
-0.02131301,
-0.02131301
],
[
-0.00475593,
0,
-0.01699048
],
[
-0.00475593,
0,
0.01699048
],
[
0.0344877,
0,
0.01358139
],
[
0.0344877,
0,
-0.01358139
],
[
0.00475593,
0,
-0.01699048
],
[
0.00475593,
0,
0.01699048
],
[
-0.0344877,
0,
0.01358139
],
[
-0.0344877,
0,
-0.01358139
],
[
-0.00475593,
-0.01699048,
0
],
[
0.0344877,
0.01358139,
0
],
[
-0.00475593,
0.01699048,
0
],
[
0.0344877,
-0.01358139,
0
],
[
0.00475593,
-0.01699048,
0
],
[
-0.0344877,
0.01358139,
0
],
[
0.00475593,
0.01699048,
0
],
[
-0.0344877,
-0.01358139,
0
],
[
0,
0,
0
],
[
-0.01549589,
0,
0
],
[
0.02423324,
0,
0
],
[
0.02423324,
0,
0
],
[
0.01938097,
0,
0
],
[
0.01549589,
0,
0
],
[
-0.02423324,
0,
0
],
[
-0.02423324,
0,
0
],
[
-0.01938097,
0,
0
],
[
0.01804706,
0.02470304,
0.02470304
],
[
0.01804706,
0.02470304,
-0.02470304
],
[
0.01804706,
-0.02470304,
0.02470304
],
[
0.01804706,
-0.02470304,
-0.02470304
],
[
-0.01804706,
0.02470304,
0.02470304
],
[
-0.01804706,
0.02470304,
-0.02470304
],
[
-0.01804706,
-0.02470304,
0.02470304
],
[
-0.01804706,
-0.02470304,
-0.02470304
],
[
0,
0,
-0.01339782
],
[
0,
0,
0.01339782
],
[
0,
0,
0.01432047
],
[
0,
0,
-0.01432047
],
[
0,
0,
-0.01684544
],
[
0,
0,
0.01684544
],
[
0,
0,
-0.00410024
],
[
0,
0,
0.00410024
],
[
0,
-0.01339782,
0
],
[
0,
0.01432047,
0
],
[
0,
0.01339782,
0
],
[
0,
-0.01432047,
0
],
[
0,
-0.01684544,
0
],
[
0,
-0.00410024,
0
],
[
0,
0.01684544,
0
],
[
0,
0.00410024,
0
]
] | 2.059
| 8.95619
|
pbe
| true
|
b09aa53485c8a1d912c9ad078831ce55_123_Y1Mg30Ti1O32
|
[
"Ge",
"Si",
"Tb"
] | 10
|
A2B2C
|
Ge2SiTb2
|
Tb4 Si2 Ge4
| 3
|
[
1,
1,
1
] | 3
|
[
[
4.09993449,
0,
0
],
[
2.04996725,
5.42650765,
-0.1430366
],
[
2.04996725,
0.59956664,
9.68358833
]
] |
agm003402730
|
[
[
4.099936522489555,
1.5742738071341056,
3.3855619548924274
],
[
6.149901740942148,
2.09986444052071,
8.683972280771753
],
[
4.0999324675104445,
4.4518004828658935,
6.154989775107572
],
[
2.0499672490578513,
3.9262098494792896,
0.8565794492282462
],
[
4.099932464855486,
1.3055516079604708,
6.770054628651645
],
[
4.099936525144514,
4.720522682039528,
2.770497101348353
],
[
2.0499672495152748,
2.0656863747749963,
5.641774897961402
],
[
6.149903793588846,
5.082973689548257,
8.454444348516146
],
[
6.149901740484725,
3.960387915225004,
3.898776832038597
],
[
2.049965196411153,
0.9431006004517419,
1.0861073814838538
]
] |
[{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Tb",
"Tb",
"Tb",
"Tb",
"Si",
"Si",
"Ge",
"Ge",
"Ge",
"Ge"
] |
2023-11-16 06:57:59
|
[
0.4,
0.2,
0.4
] |
[
[
1.577053,
0,
0
],
[
0,
1.4822068,
-0.00708322
],
[
0,
-0.00708335,
1.4763694
]
] | -54.392147
|
[
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] |
[
[
0,
0.00120604,
0.00049081
],
[
0,
0.00295858,
-0.00058823
],
[
0,
-0.00120604,
-0.00049081
],
[
0,
-0.00295858,
0.00058823
],
[
0,
-0.00007292,
0.00006555
],
[
0,
0.00007292,
-0.00006555
],
[
0,
0.00438902,
-0.0048811
],
[
0,
-0.00493569,
-0.00063434
],
[
0,
-0.00438902,
0.0048811
],
[
0,
0.00493569,
0.00063434
]
] | -0.000009
| 4.612083
|
pbe
| true
|
47975a6f316a158f4fe5545f53fc2838_12_Tb4Si2Ge4
|
[
"Mg",
"O",
"Tm",
"W"
] | 20
|
A12B6CD
|
MgO12Tm6W
|
Mg1 O12 Tm6 W1
| 4
|
[
1,
1,
1
] | 3
|
[
[
5.06721642,
2.79943079,
3.16055509
],
[
-5.04894752,
2.83227682,
3.10301894
],
[
0.0367532,
-5.5541468,
3.06005323
]
] |
mp-2230879
|
[
[
-2.278543292970221,
-0.4878878845704393,
6.259708456235147
],
[
-1.2531360016880897,
1.7575702193765257,
3.2410321027926647
],
[
-0.955782195460378,
-2.004000226618904,
3.400934540933954
],
[
0.8891442558747122,
1.9735284682425371,
5.862756839187563
],
[
1.542002692892895,
-1.7317264911112744,
6.0523234804316886
],
[
2.603245946865571,
0.4410895785964155,
3.3313624859797417
],
[
-3.744254478287214,
1.167177506691886,
4.6552645298910695
],
[
0.018956327258571257,
0.19695850870851572,
9.213372546021532
],
[
-4.325008626011305,
-0.9774546526432619,
5.086313380510994
],
[
-3.108059880300747,
2.9989964237731397,
4.074288556648288
],
[
-2.268305563772282,
-0.11145131512333295,
3.788308629753491
],
[
-1.2057089810346606,
1.5722756489341423,
5.668062440625126
],
[
-1.1481041767822786,
-4.118462601967453,
4.104478251341063
],
[
-0.6692364542580944,
-1.7433309105238042,
5.5988294363111955
],
[
0.8581676911631588,
1.7535013573731357,
3.6564696339108904
],
[
0.9455201447202212,
4.183145908901478,
5.169066959043228
],
[
1.2797528623494292,
-1.55055124057985,
3.5372742450337604
],
[
2.192402983828459,
0.2725195987286946,
5.561259655897243
],
[
3.1780740777723144,
-3.0855416106185407,
5.267252317615691
],
[
4.440340939767125,
1.3659153868209508,
4.358317091358828
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Tm",
"Mg",
"W",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O",
"O"
] |
2022-05-01 03:22:26
|
[
0.05,
0.6,
0.3,
0.05
] |
[
[
5.39371642,
0.04335992,
0.13273299
],
[
0.04335968,
4.8231551,
0.0678711
],
[
0.13273301,
0.06787099,
4.20479932
]
] | -159.520767
|
[
0.012,
0.01,
0,
0.006,
0.011,
0.01,
-0.001,
1.853,
0.016,
0.012,
0,
0.001,
0.012,
0.001,
0.001,
0.009,
0.001,
0.001,
0.021,
0.012
] |
[
[
0.00588031,
-0.00690779,
0.00098124
],
[
-0.00731926,
0.01080587,
0.00007288
],
[
0.00401737,
0.00698051,
0.00832935
],
[
0.00177975,
-0.00420899,
-0.01291985
],
[
0.00027661,
-0.01399127,
0.00498636
],
[
-0.00321532,
0.00263674,
-0.01167384
],
[
-0.00432431,
0.03043632,
-0.00209754
],
[
0.01052607,
-0.03010597,
0.0172132
],
[
0.0074003,
0.0213054,
-0.01343147
],
[
-0.00852984,
0.01288249,
-0.00271872
],
[
0.01220371,
-0.01800537,
0.00979109
],
[
-0.01084586,
-0.01632971,
-0.00057113
],
[
-0.01400826,
0.00240309,
-0.00378877
],
[
0.01627349,
0.00914763,
0.01273425
],
[
0.00184755,
-0.00710923,
-0.01798245
],
[
0.0103961,
-0.01244881,
0.0197331
],
[
0.00051994,
0.01657605,
0.00209455
],
[
0.00168888,
-0.00550412,
-0.00105479
],
[
-0.00270937,
0.00296712,
-0.01722177
],
[
-0.02185786,
-0.00152996,
0.0075243
]
] | 1.988
| 3.140082
|
pbe
| true
|
c4f33d0ef3347ef192b1acbd39e1d763_1_Tm6Mg1W1O12
|