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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
Ag2ReTa
|
Ta Re Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.41304083,
0.0046354,
0.00817305
],
[
2.32557003,
4.88802172,
-0.00817307
],
[
-3.26309116,
-3.40516113,
2.65672972
]
] |
agm004274446
|
[
[
3.738837790541893,
2.3638417368902127,
-9.662813799961968e-9
],
[
0.0127152341179574,
0.0080390759873008,
-3.286179999902217e-11
],
[
2.9709200244976923,
-0.5015710198688144,
1.3324513801000373
],
[
1.6223520808424574,
2.0635147569913004,
1.3242783195956382
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.620488,
-0.14329442,
0.07221698
],
[
-0.14329442,
6.756537,
-0.11421511
],
[
0.07221698,
-0.11421511,
6.7326536
]
] | -27.933409 | -27.933409 |
[
0,
0,
0,
0
] |
[
[
0.01568486,
0.00991659,
0
],
[
-0.00302463,
-0.00191229,
0
],
[
-0.00195153,
-0.00123384,
0
],
[
-0.0107087,
-0.00677046,
0
]
] | -0.000002 |
[
11.221,
9.555,
9.589,
8.849
] | 2.868556 |
pbe
| true |
87306ad4e3cbbeaff36e9b692e384cc0_44_Ta1Re1Ag2
| 44 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.63444081,
0,
0
],
[
-2.3172204,
4.01354347,
0
],
[
0,
0,
2.69580854
]
] |
agm004274447
|
[
[
2.3172204298388706,
1.337847809954855,
0.9475398231491727
],
[
0,
0,
2.6692347690654623
],
[
-1.9838870903408715e-8,
2.675695660045145,
1.7748425147434501
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.450758,
0,
0
],
[
0,
8.450758,
0
],
[
0,
0,
9.3342905
]
] | -26.203291 | -26.20329 |
[
0,
0,
0
] |
[
[
0,
0,
0.00385045
],
[
0,
0,
-0.00164429
],
[
0,
0,
-0.00220616
]
] | -0 |
[
11.203,
9.637,
8.871
] | 2.220624 |
pbe
| true |
67b922efd59fa48bb39a55a54b319400_156_Ta1Re1Ag1
| 156 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.01470522,
0.0015027,
-0.00259735
],
[
2.41544083,
4.39464632,
0.00259735
],
[
-3.12384279,
-3.19734082,
2.27286061
]
] |
agm004274448
|
[
[
4.958107853102708,
2.9335333158722725,
8.066608857215662e-20
],
[
0.01318850923875,
0.0078031645104999995,
-2.7800366175778634e-23
],
[
-0.6649931023414575,
-1.742528280382773,
2.27286061
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.064624,
-0.18749197,
-0.22781812
],
[
-0.18749197,
8.270581,
0.38504952
],
[
-0.22781812,
0.38504952,
8.8397665
]
] | -26.146701 | -26.146702 |
[
0,
0,
0
] |
[
[
-0.00000988,
-0.00000584,
0
],
[
0.00150107,
0.00088813,
0
],
[
-0.00149119,
-0.00088228,
0
]
] | -0 |
[
11.211,
9.642,
8.878
] | 2.42907 |
pbe
| true |
67b922efd59fa48bb39a55a54b319400_44_Ta1Re1Ag1
| 44 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.40848433,
0,
0
],
[
2.20424217,
3.81785942,
0
],
[
2.20424217,
1.27261981,
3.59951238
]
] |
agm004274449
|
[
[
6.612726502500001,
3.8178594225,
2.699634285
],
[
4.408484335000001,
2.545239615,
1.79975619
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.6657605,
0,
0
],
[
0,
6.6657605,
0
],
[
0,
0,
6.6657605
]
] | -24.065356 | -24.065355 |
[
0.091,
0.011,
0.01
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.130962 |
[
11.386,
9.593,
8.762
] | 5.905153 |
pbe
| true |
d4b3e7d4a654aad0266861bc1b52658d_216_Ta1Re1Ag1
| 216 |
[
"Ag",
"Mn",
"Zr"
] | 4 |
A2BC
|
AgMnZr2
|
Zr2 Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.31926,
-0.02745125,
0.03012361
],
[
1.86285455,
2.74736482,
0.03012361
],
[
1.1983094,
0.62895136,
8.45202346
]
] |
agm004274450
|
[
[
4.7853179625,
2.5116486974999996,
6.384203009999999
],
[
1.5951059875,
0.8372162325,
2.12806767
],
[
5.196724407795625,
2.7275817814888437,
0.3508887691778742
],
[
3.1756021172043742,
1.6667642535111562,
3.965493790822126
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.6100025,
-0.17958581,
-0.15034728
],
[
-0.17958581,
4.8579,
-0.07891211
],
[
-0.15034723,
-0.07891209,
4.4554386
]
] | -28.421748 | -28.421747 |
[
0.002,
0.905,
-0.108,
-0.108
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00192549,
-0.00101062,
-0.00280664
],
[
0.00192549,
0.00101062,
0.00280664
]
] | 0.641248 |
[
9.516,
11.87,
10.07,
10.07
] | 4.487701 |
pbe
| true |
b2bc69d7e547dad3223dd1413d81b3cf_12_Zr2Mn1Ag1
| 12 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.34313728,
0,
0
],
[
2.17156864,
3.76126722,
0
],
[
2.17156864,
1.25375574,
3.54615674
]
] |
agm004274451
|
[
[
0,
0,
0
],
[
6.51470592,
3.7612672199999997,
2.6596175549999996
],
[
4.34313728,
2.50751148,
1.77307837
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.886167,
0,
0
],
[
0,
6.886167,
0
],
[
0,
0,
6.886167
]
] | -22.974371 | -22.974371 |
[
0.002,
0,
-0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001871 |
[
11.102,
9.843,
8.639
] | 3.476439 |
pbe
| true |
d4b3e7d4a654aad0266861bc1b52658d_216_Ta1Re1Ag1
| 216 |
[
"Re",
"Ru"
] | 4 |
A3B
|
ReRu3
|
Re Ru3
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.353274,
0,
0
],
[
2.176637,
3.77004587,
0
],
[
2.176637,
1.25668196,
3.55443334
]
] |
agm004274452
|
[
[
0,
0,
0
],
[
2.176637,
1.2566819575000001,
0.888608335
],
[
4.353274,
2.5133639150000002,
1.77721667
],
[
6.529910999999999,
3.7700458725,
2.6658250050000003
]
] |
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Re",
"Ru",
"Ru",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
13.610265,
0,
0
],
[
0,
13.610265,
0
],
[
0,
0,
13.610265
]
] | -38.180928 | -38.180927 |
[
-0.121,
0.451,
0.863,
0.451
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.664036 |
[
11.183,
12.73,
12.708,
12.73
] | 6.360859 |
pbe
| true |
974f8088caa9d577eae047234f6fdaac_225_Re1Ru3
| 225 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTlZn2
|
Tl Zn2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.96102498,
-0.0193727,
0.08065032
],
[
3.87091861,
3.10292334,
0.08065032
],
[
1.22239858,
0.42678352,
4.41999353
]
] |
agm004274453
|
[
[
4.958239339743503,
1.7311005172009446,
2.4786438477803996
],
[
2.4685779890854302,
0.8618697767970104,
1.1393133616531128
],
[
1.2982395735081378,
0.45326235115451047,
4.334941321408358
],
[
7.578854932662929,
2.646052114847534,
3.33903625415813
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Tl",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.7749877,
-0.02851315,
0.09622926
],
[
-0.02851315,
7.8467,
0.03359711
],
[
0.09622913,
0.03359707,
7.3444448
]
] | -12.172202 | -12.172202 |
[
0,
0,
0,
0
] |
[
[
0.00269993,
0.00094264,
0.00017408
],
[
-0.00109174,
-0.00038116,
0.00178366
],
[
0.00028439,
0.00009929,
-0.00101314
],
[
-0.00189259,
-0.00066077,
-0.0009446
]
] | -0.000022 |
[
13.33,
11.346,
10.707,
10.77
] | 1.900462 |
pbe
| true |
b97f5341375b327dd6e099262b2085e1_8_Tl1Zn2Rh1
| 8 |
[
"Li",
"Mo",
"Os"
] | 4 |
A2BC
|
LiMoOs2
|
Li Mo Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49052543,
-0.00768136,
0.01686574
],
[
3.67747976,
2.5770177,
0.01686574
],
[
0.42035828,
0.13222834,
4.89764697
]
] |
agm004274454
|
[
[
6.4412726025,
2.02617351,
3.6985338375000003
],
[
2.1470908675,
0.67539117,
1.2328446125
],
[
8.554992792426066,
2.691067564492043,
4.848134997343235
],
[
4.327552412573932,
1.3612794555079564,
2.548932677656766
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Li",
"Mo",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.988977,
-0.28786662,
-0.00062145
],
[
-0.28786662,
6.813563,
-0.00019548
],
[
-0.00062137,
-0.00019546,
6.11841
]
] | -34.283649 | -34.28365 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00004203,
0.00001322,
0.00421623
],
[
-0.00004203,
-0.00001322,
-0.00421623
]
] | 0.000005 |
[
2.489,
10.699,
12.622,
12.622
] | 3.088669 |
pbe
| true |
20c1905396d56f7f712ed24b9a856185_12_Li1Mo1Os2
| 12 |
[
"Ag",
"Fe",
"Tc"
] | 3 |
ABC
|
AgFeTc
|
Fe Tc Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.72393985,
0,
0
],
[
-1.36196992,
2.3590011,
0
],
[
0,
0,
6.7975581
]
] |
agm004274455
|
[
[
0,
0,
0.067300515505089
],
[
1.361969940286366,
0.7863336921366629,
2.401880379845679
],
[
-1.0286365984933212e-8,
1.572667407863337,
4.328377136673651
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.894,
0,
0
],
[
0,
6.894,
0
],
[
0,
0,
6.6126685
]
] | -20.587621 | -20.587622 |
[
-0.013,
1.555,
-0.391
] |
[
[
0,
0,
0.00367548
],
[
0,
0,
-0.0057452
],
[
0,
0,
0.00206972
]
] | 1.107842 |
[
9.602,
12.736,
11.451
] | 3.294702 |
pbe
| true |
fe0cd11404104651fbedee09daff0914_156_Fe1Tc1Ag1
| 156 |
[
"Ag",
"Mn",
"Zr"
] | 4 |
A2BC
|
AgMnZr2
|
Zr2 Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.74704153,
0.03789217,
0.20880538
],
[
4.82783888,
3.11799518,
0.20880538
],
[
1.85531706,
0.5536868,
4.41898151
]
] |
agm004274456
|
[
[
6.423845103281446,
1.9170837626430877,
2.326991616468631
],
[
3.0725826921655366,
0.916958347320234,
1.2199186887248206
],
[
10.356217180831495,
3.0906311493934058,
0.5215728751108707
],
[
9.367531532972718,
2.7955752840843986,
3.6040159805195704
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.066703,
0.04589925,
-0.0764675
],
[
0.04589925,
3.9265997,
-0.02282038
],
[
-0.07646792,
-0.02282051,
3.9143028
]
] | -28.642238 | -28.642239 |
[
0.007,
2.854,
-0.341,
-0.388
] |
[
[
0.00235336,
0.00070232,
-0.00250807
],
[
0.00278296,
0.00083053,
0.00207998
],
[
-0.00123256,
-0.00036783,
-0.00181891
],
[
-0.00390376,
-0.00116501,
0.002247
]
] | 1.915448 |
[
9.586,
11.58,
9.996,
9.958
] | 5.170249 |
pbe
| true |
b3d2a0fe4276766aae24a4b1ab182670_8_Zr2Mn1Ag1
| 8 |
[
"Ag",
"Mn",
"Zr"
] | 4 |
A2BC
|
AgMnZr2
|
Zr2 Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.183189,
0.55393399,
0
],
[
-0.55379783,
3.18321269,
0
],
[
0,
0,
7.49542124
]
] |
agm004274457
|
[
[
0,
0,
3.9602441137565365
],
[
1.314695585,
1.86857334,
5.551931143099815
],
[
0,
0,
7.283429965015965
],
[
1.314695585,
1.86857334,
1.9429478031734706
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.886505,
0.00023701,
0
],
[
0.00023701,
5.8866754,
0
],
[
0,
0,
2.5172136
]
] | -28.862174 | -28.862175 |
[
0.028,
3.409,
-0.199,
0.058
] |
[
[
0,
0,
-0.0078019
],
[
0,
0,
-0.02087858
],
[
0,
0,
-0.00820494
],
[
0,
0,
0.03688543
]
] | 3.407197 |
[
9.558,
11.501,
10.044,
9.951
] | 3.386576 |
pbe
| true |
f4b5ed453623f3f84718aca2f1b723b5_99_Zr2Mn1Ag1
| 35 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.06167411,
-0.00028175,
1e-8
],
[
6.01340256,
3.70219272,
1e-8
],
[
-6.53754022,
-1.85095602,
1.9239987
]
] |
agm004274458
|
[
[
-2.1786488257108196,
-0.6168349301725615,
1.9239987066674813
],
[
13.051706016458509,
3.695294100294003,
1.99642516e-8
],
[
8.741090289499535,
2.474841169130889,
1.33706142e-8
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.018507,
-0.1618799,
-0.0000084
],
[
-0.1618799,
8.544432,
-0.00000238
],
[
-0.0000084,
-0.00000238,
8.590202
]
] | -25.867587 | -25.867586 |
[
0,
0,
0
] |
[
[
-0.00883876,
-0.00250249,
0
],
[
-0.0042762,
-0.00121071,
0
],
[
0.01311496,
0.0037132,
0
]
] | -0.000014 |
[
11.176,
9.606,
8.943
] | 2.295193 |
pbe
| true |
67b922efd59fa48bb39a55a54b319400_107_Ta1Re1Ag1
| 107 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.78306665,
0.00644848,
-0.00230238
],
[
3.97567146,
2.65928648,
-0.00230238
],
[
0.81425627,
0.2478201,
4.72677718
]
] |
agm004274459
|
[
[
2.3932485949999998,
0.728388765,
1.180543105
],
[
0.010187844368272901,
0.0031006855579776,
0.0125673081132836
],
[
4.776309345631727,
1.4536768444420223,
2.3485189018867163
],
[
7.179745785000001,
2.185166295,
3.5416293150000002
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.461057,
-0.12852524,
0.20786966
],
[
-0.12852524,
10.844232,
0.06326544
],
[
0.20786922,
0.06326531,
11.130199
]
] | -41.862058 | -41.862057 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00634199,
-0.00193019,
-0.00555383
],
[
0.00634199,
0.00193019,
0.00555383
],
[
0,
0,
0
]
] | -0.000002 |
[
10.768,
12.741,
12.741,
10.133
] | 3.573519 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_12_Mo1Ru2W1
| 12 |
[
"Hg",
"Se",
"Ta"
] | 4 |
A2BC
|
HgSeTa2
|
Ta2 Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.01487534,
0.106948,
0.33481974
],
[
3.95944534,
3.07948131,
0.33481974
],
[
1.27278322,
0.4519154,
5.15619226
]
] |
agm004274460
|
[
[
2.5617759749999998,
0.9095861774999999,
1.456457935
],
[
7.685327924999999,
2.7287585325,
4.369373805
],
[
1.4103405856736502,
0.5007566257920498,
5.049080587304336
],
[
4.985994584326349,
1.77033112920795,
3.020027542695664
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
8.249345,
1.8757391,
-3.125496
],
[
1.8757391,
3.6324782,
-1.109741
],
[
-3.125496,
-1.1097411,
1.7797246
]
] | -26.276049 | -26.276049 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00949011,
-0.00336957,
0.04781089
],
[
0.00949011,
0.00336957,
-0.04781089
]
] | 0 |
[
10.636,
3.886,
8.721,
8.721
] | 3.56625 |
pbe
| true |
3cc4f2428b259b74e2db4c8b027ca559_12_Ta2Hg1Se1
| 12 |
[
"Ag",
"Fe",
"Tc"
] | 3 |
ABC
|
AgFeTc
|
Fe Tc Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.39833604,
0,
0
],
[
-2.19916802,
3.80907075,
0
],
[
0,
0,
2.6242299
]
] |
agm004274461
|
[
[
0,
0,
0.134668419289569
],
[
2.1991680419916806,
1.2696902373030974,
0.92493580813101
],
[
-2.199168042128363e-8,
2.5393805126969027,
1.564625672579421
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.862202,
0,
0
],
[
0,
6.862202,
0
],
[
0,
0,
7.1806965
]
] | -20.142703 | -20.142702 |
[
-0.028,
2.446,
-0.314
] |
[
[
0,
0,
-0.00007013
],
[
0,
0,
0.00190453
],
[
0,
0,
-0.00183441
]
] | 2.04824 |
[
9.659,
12.632,
11.32
] | 2.92085 |
pbe
| true |
fe0cd11404104651fbedee09daff0914_156_Fe1Tc1Ag1
| 156 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87293581,
-0.00294798,
0
],
[
1.53796651,
4.62386971,
0
],
[
-3.20545325,
-2.31046237,
2.85172669
]
] |
agm004274462
|
[
[
0,
0,
0
],
[
0.7689822100000001,
2.3119341025000004,
1.425863345
],
[
2.4364668600000003,
-0.0014747425000001257,
1.425863345
],
[
3.20545116,
2.310460865,
0
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.086567,
-0.10592228,
-0.0000075
],
[
-0.10592228,
10.157172,
-0.00000541
],
[
-0.0000075,
-0.00000541,
10.233495
]
] | -38.290178 | -38.290176 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000068 |
[
11.217,
11.256,
9.694,
8.851
] | 2.858677 |
pbe
| true |
6d51e739832f14b14fc37520b5003a46_119_Ta1Re2Ag1
| 119 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.28061325,
0,
0
],
[
0,
2.73989052,
0.01031381
],
[
0,
1.35775082,
5.18063462
]
] |
agm004274463
|
[
[
2.140306625,
2.8837571262343435,
3.96580885771067
],
[
0,
3.9577964981059712,
5.086524201452343
],
[
2.140306625,
1.214758440151376,
1.3969855668435653
],
[
0,
2.187791285508309,
2.528052448993422
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.997236,
0,
0
],
[
0,
10.645899,
0.07929612
],
[
0,
0.07929589,
11.009834
]
] | -41.65388 | -41.65388 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00593756,
0.00282585
],
[
0,
0.01019554,
0.00275094
],
[
0,
-0.0119068,
0.00270877
],
[
0,
0.00764882,
-0.00828557
]
] | -0.000001 |
[
10.753,
12.723,
12.742,
10.148
] | 4.302841 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_6_Mo1Ru2W1
| 6 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
AsBeCu2
|
Be Cu2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.8207427,
0,
0
],
[
0,
3.3734251,
0
],
[
0,
0,
5.34831402
]
] |
agm004274464
|
[
[
1.41037135,
1.68671255,
4.011235515
],
[
1.41037135,
1.68671255,
1.337078505
],
[
0,
0,
5.202074107054616
],
[
0,
0,
2.820396922945384
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"Cu",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-10.611395,
0,
0
],
[
0,
-0.3051606,
0
],
[
0,
0,
-12.074365
]
] | -15.967655 | -15.967655 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.02443742
],
[
0,
0,
0.02443742
]
] | -0 |
[
2.698,
2.751,
15.346,
15.346
] | 1.318132 |
pbe
| true |
a5c8e20cf84bbe6c2ec8deb034a6d51f_47_Be1Cu2As1
| 47 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
AsBe2Cu
|
Be2 Cu As
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.40633112,
-0.05376377,
-0.03174053
],
[
6.90259202,
2.68530345,
-0.03174053
],
[
6.90259202,
1.26944876,
2.36650838
]
] |
agm004274466
|
[
[
0.0769441348974452,
0.0141507185364468,
0.0083541625124804
],
[
10.528813445102553,
1.9363435014635533,
1.1431594974875194
],
[
5.30287879,
0.97524711,
0.57575683
],
[
15.90863637,
2.92574133,
1.72727049
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"Be",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.6146019,
0.2469735,
0.1458058
],
[
0.2469735,
-3.9120927,
0.026815
],
[
0.1458058,
0.026815,
-3.9416826
]
] | -14.889845 | -14.889845 |
[
0,
0,
0,
0
] |
[
[
-0.00269729,
-0.00049606,
-0.00029286
],
[
0.00269729,
0.00049606,
0.00029286
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
2.741,
2.741,
2.806,
15.328
] | 1.559986 |
pbe
| true |
07e1cc6df6734d92fc51b4a4a7135370_166_Be2Cu1As1
| 166 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
As2BeCu
|
Be Cu As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82821651,
0.02095305,
0
],
[
-0.02017079,
4.82827427,
0
],
[
0,
0,
2.59079723
]
] |
agm004274467
|
[
[
2.414108255,
0.010476525,
1.295398615
],
[
0,
0,
0
],
[
2.40402286,
2.42461366,
0
],
[
-0.010085395,
2.414137135,
1.295398615
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.6694489,
-0.12102567,
0
],
[
-0.12102567,
-2.6715708,
0
],
[
0,
0,
-3.2196486
]
] | -15.642928 | -15.642928 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
2.616,
2.715,
2.715,
15.323
] | 0.919454 |
pbe
| true |
9999838f6c144e44237b88dab30848c4_123_Be1Cu1As2
| 65 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28961375,
0.00371433,
0.00557183
],
[
2.39698887,
4.71534429,
-0.00557183
],
[
-3.39517476,
-3.08945563,
2.6283285
]
] |
agm004274468
|
[
[
7.557470155696839,
4.639779945282759,
1.6667338817057953e-19
],
[
2.9048975639440453,
-0.34098757848571526,
1.316950165
],
[
1.4072622931785144,
1.9833186246332346,
1.311378335
],
[
3.9517018540466284,
2.426079975760308,
1.6529158686893196e-19
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.496793,
0.14807062,
0.0423177
],
[
0.14807062,
10.346515,
-0.06892422
],
[
0.0423177,
-0.06892422,
10.203265
]
] | -38.17697 | -38.17697 |
[
0,
0,
0,
0
] |
[
[
0.01619686,
0.00994379,
0
],
[
-0.00770665,
-0.00473137,
0
],
[
0.00021527,
0.00013216,
0
],
[
-0.00870549,
-0.00534459,
0
]
] | -0.000162 |
[
11.266,
11.25,
9.654,
8.843
] | 1.953827 |
pbe
| true |
125140d5ed66803efb49e0dbb2baba38_44_Ta1Re2Ag1
| 44 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
Ba2IrPt
|
Ba2 Ir Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.54761839,
0,
0
],
[
0,
4.54761839,
0
],
[
0,
0,
6.41261155
]
] |
agm004274469
|
[
[
0,
0,
2.4053759148725864
],
[
0,
0,
5.611576266538705
],
[
2.273809195,
2.273809195,
2.4039630882958907
],
[
2.273809195,
2.273809195,
5.610613669418934
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ir",
"Ba",
"Ba",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.9256766,
0,
0
],
[
0,
1.9256766,
0
],
[
0,
0,
1.8744934
]
] | -18.446851 | -18.446852 |
[
0.952,
0.007,
0,
0.022
] |
[
[
0,
0,
-0.00077801
],
[
0,
0,
-0.00062928
],
[
0,
0,
0.00201278
],
[
0,
0,
-0.00060549
]
] | 1.021747 |
[
8.016,
7.981,
7.997,
8.806
] | 3.040739 |
pbe
| true |
445d3fcedf9a84dbcc672ac204141dc7_123_Ba2Ir1Pt1
| 99 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
Ba2IrPt
|
Ba2 Ir Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.03067952,
0.02876725,
0.06962552
],
[
-3.09933247,
4.42347753,
-0.02560171
],
[
1.83201369,
1.30073927,
3.14818576
]
] |
agm004274470
|
[
[
-0.6336593899999999,
2.8621084000000003,
1.561292025
],
[
0,
0,
0
],
[
4.931346605,
0.66475326,
1.6089056400000001
],
[
2.4656735249999997,
2.22612239,
0.022011905
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ir",
"Ba",
"Ba",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.182084,
0.02096513,
0.05074155
],
[
0.02096513,
1.7285129,
0.23642954
],
[
0.05074155,
0.23642954,
2.2030585
]
] | -19.042412 | -19.042412 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000015 |
[
7.986,
8.033,
8.033,
8.706
] | 1.828199 |
pbe
| true |
445d3fcedf9a84dbcc672ac204141dc7_65_Ba2Ir1Pt1
| 12 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
MoP2Tc
|
Tc Mo P2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.79923929,
-0.00392147,
0.00791936
],
[
1.22049578,
4.64145483,
-0.00791937
],
[
-2.16938067,
-3.4097534,
2.58846384
]
] |
agm004274471
|
[
[
1.0304913225,
1.7752340549999996,
1.2902722325
],
[
5.990927989006619,
4.615340722357721,
-9.952145600180337e-9
],
[
0.8692939459933813,
-1.0687940823577216,
2.5884638349521456
],
[
2.8198630775000004,
-0.547454095,
1.2981915975
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Mo",
"P",
"P",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.5858562,
0.33313,
0.1094992
],
[
0.33313,
3.410077,
-0.14212991
],
[
0.1094992,
-0.14212991,
2.963769
]
] | -31.670798 | -31.670797 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00091102,
-0.00070184,
0
],
[
0.00091102,
0.00070184,
0
],
[
0,
0,
0
]
] | 0.000018 |
[
10.74,
2.416,
2.416,
11.563
] | 3.41797 |
pbe
| true |
22bf31aef46af65a7fbbb39e44508c03_71_Tc1Mo1P2
| 71 |
[
"K",
"Se",
"Zn"
] | 3 |
ABC
|
KSeZn
|
K Zn Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.172186,
0,
0
],
[
2.586093,
4.47924447,
0
],
[
2.586093,
1.49308149,
4.22307218
]
] |
agm004274472
|
[
[
7.758279,
4.47924447,
3.167304135
],
[
0,
0,
0
],
[
5.172186,
2.98616298,
2.11153609
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"Se",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.1671695,
0,
0
],
[
0,
1.1671695,
0
],
[
0,
0,
1.1671695
]
] | -5.905036 | -5.905036 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000043 |
[
7.606,
3.737,
10.562
] | 2.09873 |
pbe
| true |
a8efcfc2fe2164abaf1bc36b33f0baef_216_K1Zn1Se1
| 216 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTl2Zn
|
Tl2 Zn Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.69268196,
0.00357572,
0.02309853
],
[
5.97642343,
3.01236911,
0.02309853
],
[
1.58164424,
0.37651844,
4.35775898
]
] |
agm004274473
|
[
[
3.413944142472857,
0.8127067284634144,
1.15838160196142
],
[
12.141281887138373,
2.8902937667073787,
0.251806680991067
],
[
10.629498101056893,
2.5304059662072254,
3.32569147848326
],
[
7.86050583102293,
1.8712333037814297,
1.9162513590262233
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Tl",
"Tl",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.961088,
0.03587368,
0.04023004
],
[
0.03587368,
6.8189335,
0.00957697
],
[
0.04022984,
0.00957692,
6.8198433
]
] | -13.142558 | -13.142557 |
[
0,
0,
0,
0
] |
[
[
-0.00396077,
-0.00094288,
-0.00186361
],
[
0.00119225,
0.00028382,
0.00273612
],
[
0.00430176,
0.00102406,
-0.00207076
],
[
-0.00153324,
-0.00036499,
0.00119825
]
] | -0.000004 |
[
13.391,
11.235,
11.283,
10.679
] | 1.366283 |
pbe
| true |
9cbf96ee1f09dafcc6618d03f3b91ab6_8_Tl2Zn1Rh1
| 8 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCaY2
|
Ca Y2 Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.7285378,
0,
0
],
[
0,
3.76749648,
0.00126683
],
[
0,
2.02728098,
6.34918876
]
] |
agm004274474
|
[
[
0,
0.420295753200323,
0.24817692580425177
],
[
0,
2.477092976799677,
2.927050869195748
],
[
2.3642689,
1.4486943650000002,
1.5876138974999998
],
[
2.3642689,
4.346083095,
4.7628416924999994
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.04810074,
0,
0
],
[
0,
0.20434994,
0.02918677
],
[
0,
0.02918677,
0.1433434
]
] | -17.356188 | -17.356188 |
[
0,
0,
0,
0
] |
[
[
0,
0.00032777,
-0.00197211
],
[
0,
-0.00032777,
0.00197211
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000032 |
[
9.079,
9.079,
2.698,
8.154
] | 3.424095 |
pbe
| true |
9d48fa80c6b54aaa0c8ef62fab728663_10_Ca1Y2Be1
| 10 |
[
"In",
"K",
"Ru"
] | 4 |
A2BC
|
InK2Ru
|
K2 In Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.46811354,
-0.00287152,
0.04775778
],
[
-3.84789317,
5.19905945,
0.04775778
],
[
0.30451846,
0.60389391,
3.14340918
]
] |
agm004274475
|
[
[
-1.7716873549999999,
2.90147668,
1.59558348
],
[
0,
0,
0
],
[
1.310110185,
2.598093965,
0.04775778
],
[
3.386316,
0.300511195,
1.59558348
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"In",
"K",
"K",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.4339175,
-0.2880775,
0.04774275
],
[
-0.2880775,
4.0078936,
0.09467918
],
[
0.04774288,
0.09467943,
4.1295466
]
] | -11.004579 | -11.004579 |
[
-0.038,
-0.01,
-0.01,
1.157
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.079285 |
[
11.389,
7.621,
7.621,
12.365
] | 2.28085 |
pbe
| true |
c040bb4e6dcab0ab8f10c4d2cc0ee302_12_K2In1Ru1
| 12 |
[
"Ag",
"Mn",
"Zr"
] | 4 |
A2BC
|
AgMnZr2
|
Zr2 Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.36437346,
0.01966812,
-1e-8
],
[
2.16874353,
4.9064693,
-1e-8
],
[
-3.76655672,
-2.46306755,
2.91945849
]
] |
agm004274476
|
[
[
3.766558495,
2.4630687100000004,
-1e-8
],
[
2.6821876175000003,
0.009834640000000228,
1.459729235
],
[
0,
0,
0
],
[
1.0843726525000001,
2.45323523,
1.459729235
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.117377,
0.11285768,
0.00000239
],
[
0.11285768,
4.0185947,
0.00000156
],
[
0.00000239,
0.00000156,
3.9448023
]
] | -28.591718 | -28.591717 |
[
-0.043,
3.035,
-0.43,
-0.467
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.859335 |
[
9.592,
11.5,
10.008,
10.009
] | 4.284217 |
pbe
| true |
817ae88481dfe10483092d5abbe2aa1a_119_Zr2Mn1Ag1
| 119 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.02995808,
0,
0
],
[
0,
3.98478957,
0
],
[
0,
0,
3.98478957
]
] |
agm004274478
|
[
[
0,
0,
0
],
[
0,
1.992394785,
1.992394785
],
[
2.01497904,
0,
1.992394785
],
[
2.01497904,
1.992394785,
0
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.433844,
0,
0
],
[
0,
10.571694,
0
],
[
0,
0,
10.571694
]
] | -38.40071 | -38.40071 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013 |
[
11.247,
11.247,
9.703,
8.854
] | 2.690664 |
pbe
| true |
6d51e739832f14b14fc37520b5003a46_123_Ta1Re2Ag1
| 123 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.68525606,
0,
0
],
[
0,
2.68525606,
0
],
[
0,
0,
9.10721803
]
] |
agm004274479
|
[
[
0,
0,
0.0157244315784177
],
[
0,
0,
4.537884583421583
],
[
1.34262803,
1.34262803,
6.830413522500001
],
[
1.34262803,
1.34262803,
2.2768045075
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.635394,
0,
0
],
[
0,
10.635394,
0
],
[
0,
0,
9.672425
]
] | -37.808786 | -37.808784 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00351474
],
[
0,
0,
-0.00351474
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
11.221,
11.221,
9.598,
9.016
] | 2.933305 |
pbe
| true |
37655bb4756ec2964042205e523bfb82_123_Ta1Re2Ag1
| 123 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.35169006,
0,
0
],
[
0,
3.35169006,
0
],
[
0,
0,
5.87751698
]
] |
agm004274480
|
[
[
0,
0,
0.1111688843141348
],
[
0,
0,
2.827589605685865
],
[
1.67584503,
1.67584503,
4.408137735
],
[
1.67584503,
1.67584503,
1.469379245
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
9.995605,
0,
0
],
[
0,
9.995605,
0
],
[
0,
0,
10.284917
]
] | -37.969461 | -37.96946 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02150747
],
[
0,
0,
0.02150747
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
11.221,
11.221,
9.614,
8.98
] | 2.341093 |
pbe
| true |
d02c7937e1723ccc5d0e4ddd2ef686bd_123_Ta1Re2Ag1
| 123 |
[
"Ir",
"P",
"Te"
] | 3 |
ABC
|
IrPTe
|
Te P Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
3.1329092,
3.1329092
],
[
3.1329092,
0,
3.1329092
],
[
3.1329092,
3.1329092,
0
]
] |
agm004274481
|
[
[
1.5664546,
1.5664546,
1.5664546
],
[
3.1329092,
3.1329092,
3.1329092
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Te",
"P",
"Ir"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.2260698,
0,
0
],
[
0,
1.2260698,
0
],
[
0,
0,
1.2260698
]
] | -14.888433 | -14.888433 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
3.319,
2.348,
8.137
] | 0.758069 |
pbe
| true |
04cab521061d086c9ef8aeeac8725820_216_Te1P1Ir1
| 216 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.91388214,
-0.01831217,
0.01415817
],
[
4.14024233,
2.64668972,
0.01415817
],
[
0.66045307,
0.19172699,
4.95496336
]
] |
agm004274482
|
[
[
9.053593771373546,
2.628223490231372,
0.045987857928494
],
[
4.857819468626456,
1.4102063297686274,
2.473968332071506
],
[
2.428644385,
0.7050261349999999,
1.245819925
],
[
7.285933155,
2.115078405,
3.737459775
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.457146,
-0.16023524,
0.3133394
],
[
-0.16023524,
10.962602,
0.09096123
],
[
0.3133394,
0.09096122,
10.312341
]
] | -38.101173 | -38.101173 |
[
0,
0,
0,
0
] |
[
[
0.00009344,
0.00002713,
-0.00808582
],
[
-0.00009344,
-0.00002713,
0.00808582
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00002 |
[
11.199,
11.199,
9.68,
8.906
] | 2.925439 |
pbe
| true |
917f9418a038db6a7615063b891d70f7_12_Ta1Re2Ag1
| 12 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.7440476,
0.00374483,
0
],
[
-0.89064009,
2.5954906,
0
],
[
0,
0,
9.23065637
]
] |
agm004274483
|
[
[
0,
0,
0.1464838705193136
],
[
0.926703755,
1.2996177150000001,
2.260154550309556
],
[
0.926703755,
1.2996177150000001,
6.942778835575041
],
[
0,
0,
4.49656729859609
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.782503,
0.09758446,
0
],
[
0.09758446,
10.849773,
0
],
[
0,
0,
10.669971
]
] | -38.360712 | -38.360714 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02745795
],
[
0,
0,
0.01472858
],
[
0,
0,
0.00460022
],
[
0,
0,
0.00812915
]
] | 0.000004 |
[
11.188,
11.32,
9.574,
8.985
] | 2.525888 |
pbe
| true |
bfafac66174328a7a7e6836166f65176_35_Ta1Re2Ag1
| 35 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.57547502,
0,
0
],
[
0,
2.69966111,
-0.00052244
],
[
0,
0.84252906,
5.26145362
]
] |
agm004274484
|
[
[
0,
0.8664748680677007,
5.255113052435463
],
[
0,
1.7471492769322996,
2.6368061575645374
],
[
2.28773751,
2.6566426274999997,
3.945698385
],
[
2.28773751,
0.8855475425,
1.315232795
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.364775,
0,
0
],
[
0,
11.068636,
0.24229017
],
[
0,
0.24228998,
10.5591955
]
] | -38.237086 | -38.237087 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00634197,
0.00004492
],
[
0,
0.00634197,
-0.00004492
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
11.196,
11.196,
9.672,
8.93
] | 2.562965 |
pbe
| true |
917f9418a038db6a7615063b891d70f7_10_Ta1Re2Ag1
| 10 |
[
"Ir",
"P",
"Te"
] | 3 |
ABC
|
IrPTe
|
Te P Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
1.86484582,
-3.23000771,
0
],
[
1.86484582,
3.23000771,
0
],
[
0,
0,
5.35036482
]
] |
agm004274485
|
[
[
1.86484582,
-1.0766692582000517,
3.9043654325791795
],
[
1.86484582,
1.0766692582000514,
1.162697409690876
],
[
0,
0,
0.28330197772994464
]
] |
[{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Te",
"P",
"Ir"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.2103398,
0,
0
],
[
0,
1.2103398,
0
],
[
0,
0,
0.8563937
]
] | -17.935636 | -17.935635 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00268415
],
[
0,
0,
0.00355878
],
[
0,
0,
-0.00087463
]
] | 0 |
[
3.308,
2.406,
8.506
] | 1.410031 |
pbe
| true |
e50cc0619a473aebc60ec43719ebfaf0_156_Te1P1Ir1
| 156 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTlZn2
|
Tl Zn2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.23711302,
0,
0
],
[
0,
3.20857788,
0.12334283
],
[
0,
0.7218281,
5.22877217
]
] |
agm004274486
|
[
[
0,
1.398476433802823,
2.621148441902604
],
[
2.11855651,
3.0210438723056283,
3.7842624355352803
],
[
0,
3.141996515245368,
0.5499168062159099
],
[
2.11855651,
1.5426700214278999,
1.1961875940584838
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Tl",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.2439065,
0,
0
],
[
0,
7.4245863,
0.19199498
],
[
0,
0.19199519,
7.3033814
]
] | -12.24856 | -12.24856 |
[
0,
0,
0,
0
] |
[
[
0,
-0.0035485,
-0.00347916
],
[
0,
0.00286352,
-0.00104313
],
[
0,
-0.00075257,
-0.00169094
],
[
0,
0.00143756,
0.00621323
]
] | 0 |
[
13.371,
11.31,
10.692,
10.799
] | 1.881364 |
pbe
| true |
b97f5341375b327dd6e099262b2085e1_6_Tl1Zn2Rh1
| 6 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.00235838,
0.00014053,
0
],
[
1.87571173,
4.63738018,
0
],
[
-3.43903204,
-2.31875832,
2.7964277
]
] |
agm004274487
|
[
[
0,
0,
0
],
[
3.439035055,
2.318760355,
0
],
[
2.5011806975,
0.0000712824999999917,
1.39821385
],
[
0.9378573725000003,
2.3186911075000003,
1.39821385
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.190542,
-0.06573655,
0.00001109
],
[
-0.06573655,
10.243715,
0.00000748
],
[
0.00001109,
0.00000748,
10.288078
]
] | -37.834834 | -37.834835 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00006 |
[
11.213,
11.213,
9.694,
8.846
] | 4.497614 |
pbe
| true |
6d51e739832f14b14fc37520b5003a46_139_Ta1Re2Ag1
| 139 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.95404079,
-0.00601679,
0
],
[
-1.71174944,
4.6489214,
0
],
[
0,
0,
2.81376078
]
] |
agm004274488
|
[
[
0,
0,
0
],
[
1.6211456749999997,
2.3214523049999998,
0
],
[
-0.85587472,
2.3244607,
1.40688039
],
[
2.477020395,
-0.003008395,
1.40688039
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.1737165,
2.266334,
0
],
[
2.266334,
7.8364124,
0
],
[
0,
0,
18.480997
]
] | -37.825528 | -37.825527 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
11.203,
11.203,
9.649,
8.921
] | 3.217918 |
pbe
| true |
917f9418a038db6a7615063b891d70f7_65_Ta1Re2Ag1
| 65 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.74336429,
-0.00945002,
0
],
[
-0.90626422,
2.58936712,
0
],
[
0,
0,
9.26160142
]
] |
agm004274489
|
[
[
0,
0,
0.1078747803874926
],
[
0,
0,
4.522925929612507
],
[
0.9185500350000001,
1.28995855,
6.946201065
],
[
0.9185500350000001,
1.28995855,
2.315400355
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.797021,
-0.33022535,
0
],
[
-0.33022535,
10.568418,
0
],
[
0,
0,
10.121785
]
] | -38.666222 | -38.66622 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00648064
],
[
0,
0,
0.00648064
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000009 |
[
11.208,
11.208,
9.565,
9.089
] | 1.946675 |
pbe
| true |
37655bb4756ec2964042205e523bfb82_65_Ta1Re2Ag1
| 65 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.35458317,
0.00945619,
0.01450969
],
[
2.49968506,
4.73531678,
-0.01450969
],
[
-3.45022876,
-3.16183252,
2.60203719
]
] |
agm004274490
|
[
[
7.746610325170166,
4.679736699034318,
6.527732396581332e-19
],
[
4.034792019829834,
2.437422755965682,
2.1458849833027038e-19
],
[
1.4882952075000002,
1.9729353724999998,
1.2937637499999999
],
[
2.9157442625000005,
-0.3899949225000001,
1.30827344
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.175508,
-0.43436822,
0.23629235
],
[
-0.43436822,
10.632137,
-0.39114657
],
[
0.23629235,
-0.39114657,
10.575977
]
] | -38.00925 | -38.00925 |
[
0,
0,
0,
0
] |
[
[
0.00768746,
0.004644,
0
],
[
-0.00768746,
-0.004644,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
11.201,
11.201,
9.674,
8.894
] | 2.874544 |
pbe
| true |
917f9418a038db6a7615063b891d70f7_71_Ta1Re2Ag1
| 71 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCaY2
|
Ca Y2 Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.36792002,
0.00171141,
0.00100972
],
[
9.70901016,
3.63715414,
0.00100972
],
[
9.70901016,
1.75972035,
3.18312356
]
] |
agm004274491
|
[
[
29.08073645871405,
5.270770437849793,
3.10973241432061
],
[
15.598174051285948,
2.8271084121502073,
1.6679820856793899
],
[
7.446485084999999,
1.349646475,
0.79628575
],
[
22.339455255,
4.0489394249999995,
2.38885725
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.31101957,
0.04744952,
0.02799502
],
[
0.04744952,
0.05782352,
0.00507399
],
[
0.02799502,
0.00507399,
0.05221711
]
] | -17.781072 | -17.781073 |
[
0.076,
0.076,
-0.005,
0.009
] |
[
[
-0.00136099,
-0.00024667,
-0.00014554
],
[
0.00136099,
0.00024667,
0.00014554
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.397763 |
[
9.023,
9.023,
2.797,
8.107
] | 4.367522 |
pbe
| true |
6e9c5383810f816eb71015a0b677b9d6_166_Ca1Y2Be1
| 166 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCaY2
|
Ca Y2 Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.61270875,
-0.00488136,
0.00242413
],
[
5.62507966,
3.47655284,
0.00242413
],
[
2.10389072,
0.59684129,
4.80232084
]
] |
agm004274492
|
[
[
12.2322919264704,
3.470112212551834,
0.0067904927640088
],
[
11.327376963433055,
3.2134018204749815,
3.3345891343939003
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[
7.103290399602273,
2.015093730517733,
2.4368393944821607
],
[
3.087347815494271,
0.8758328714554514,
1.4373828883599302
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.05165713,
-0.02683672,
-0.0083208
],
[
-0.02683672,
0.03533028,
-0.00236048
],
[
-0.00832128,
-0.00236062,
-0.08218217
]
] | -17.750364 | -17.750364 |
[
0,
0,
0,
0
] |
[
[
-0.00012308,
-0.00003492,
0.0023109
],
[
0.00285674,
0.00081041,
-0.0004267
],
[
-0.00026727,
-0.00007582,
-0.00266323
],
[
-0.00246638,
-0.00069967,
0.00077903
]
] | -0.000055 |
[
8.954,
9.099,
2.719,
8.188
] | 4.378484 |
pbe
| true |
9d48fa80c6b54aaa0c8ef62fab728663_44_Ca1Y2Be1
| 8 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
Be2CaY
|
Ca Y Be2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.06927907,
0,
0
],
[
0,
3.73289373,
0.00840395
],
[
0,
1.85506304,
5.84434904
]
] |
agm004274493
|
[
[
2.034639535,
4.42416217598067,
4.998141830169148
],
[
0,
0.6999365394280501,
0.1513997488100162
],
[
2.034639535,
0.6975070785863361,
1.1876542566739263
],
[
0,
2.560329361004944,
2.4419336493469097
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.00526952,
0,
0
],
[
0,
0.32020834,
0.0263353
],
[
0,
0.0263354,
-0.03785651
]
] | -15.118351 | -15.118351 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00170328,
-0.00139794
],
[
0,
0.00298828,
-0.00530644
],
[
0,
-0.00326047,
0.00787861
],
[
0,
0.00197548,
-0.00117423
]
] | -0.000036 |
[
9.052,
2.79,
2.79,
8.135
] | 3.912879 |
pbe
| true |
a4845494be05f366820c71d4d01377f9_38_Ca1Y1Be2
| 6 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.26038877,
0,
0
],
[
0,
5.00620014,
0
],
[
0,
0,
5.30513433
]
] |
agm004274494
|
[
[
2.130194385,
0,
2.652567165
],
[
0,
2.50310007,
2.652567165
],
[
0,
0,
0
],
[
2.130194385,
2.50310007,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.20059785,
0,
0
],
[
0,
0.11976533,
0
],
[
0,
0,
-0.01430679
]
] | -12.680402 | -12.680402 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
8.977,
2.625,
8.196,
8.164
] | 3.17584 |
pbe
| true |
0d4e7ebca450d8c34224ae41d16f8113_47_Ca2Y1Be1
| 47 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.73089276,
0.00522748,
0.00306148
],
[
9.32154572,
2.79268448,
0.00306148
],
[
9.32154572,
1.36889901,
2.43417573
]
] |
agm004274495
|
[
[
28.21486005920798,
4.143443077399143,
2.426613250916611
],
[
7.230884867675293,
1.0618787328935078,
0.6218907695778882
],
[
21.221596527093688,
3.1164598029912165,
1.8251590555539705
],
[
14.267619046023034,
2.0952458117161328,
1.2270836489515304
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.869979,
0.03562744,
0.02086526
],
[
0.03562744,
10.632606,
0.00306413
],
[
0.02086526,
0.00306413,
10.629168
]
] | -38.601515 | -38.601517 |
[
0,
0,
0,
0
] |
[
[
0.02643873,
0.00388261,
0.00227386
],
[
-0.02619114,
-0.00384625,
-0.00225256
],
[
-0.00324859,
-0.00047707,
-0.00027939
],
[
0.003001,
0.00044071,
0.0002581
]
] | -0.000069 |
[
11.278,
11.349,
9.567,
8.943
] | 4.297822 |
pbe
| true |
bfafac66174328a7a7e6836166f65176_160_Ta1Re2Ag1
| 160 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.52427851,
0,
0
],
[
0,
3.52852934,
0.0123462
],
[
0,
3.49202611,
9.38175748
]
] |
agm004274496
|
[
[
1.762139255,
1.7551388625,
2.3485259199999997
],
[
1.762139255,
5.2654165875,
7.04557776
],
[
0,
3.4944314224241246,
8.785398673736038
],
[
0,
3.507872412575875,
5.293410646263959
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.10090716,
0,
0
],
[
0,
0.04799351,
0.06734117
],
[
0,
0.06734175,
0.01106154
]
] | -13.015756 | -13.015757 |
[
0.123,
0.003,
0.005,
0.005
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00028582,
-0.00108285
],
[
0,
-0.00028582,
0.00108285
]
] | 0.284983 |
[
8.963,
2.692,
8.151,
8.151
] | 5.578042 |
pbe
| true |
8df302a06ef03ad8196f529fba175326_123_Ca2Y1Be1
| 10 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.40920814,
0,
0
],
[
2.70460407,
4.68451166,
0
],
[
2.70460407,
1.56150389,
4.41659995
]
] |
agm004274497
|
[
[
8.113812209999999,
4.6845116625,
3.3124499625
],
[
5.40920814,
3.123007775,
2.208299975
],
[
0,
0,
0
],
[
2.70460407,
1.5615038875,
1.1041499875
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-0.05957518,
0,
0
],
[
0,
-0.05957518,
0
],
[
0,
0,
-0.05957518
]
] | -12.52123 | -12.52123 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001103 |
[
9.009,
2.613,
8.214,
8.15
] | 5.29695 |
pbe
| true |
9dd1871d557b7b9f504d0b4564da6fb3_216_Ca2Y1Be1
| 216 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.56076612,
0,
0
],
[
0,
3.56147775,
0.00339186
],
[
0,
3.55305033,
9.37551819
]
] |
agm004274498
|
[
[
0,
3.5582307994885527,
5.385120800236017
],
[
1.78038306,
5.339788260821021,
6.874128840078053
],
[
0,
3.5542184760473696,
8.697029165364727
],
[
1.78038306,
1.7726048425820493,
2.4876042718108367
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.37202522,
0,
0
],
[
0,
0.22057584,
0.01377277
],
[
0,
0.01377305,
-0.0527695
]
] | -13.600157 | -13.600157 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00000683,
-0.00142052
],
[
0,
-0.00565706,
0.01151331
],
[
0,
0.00041202,
-0.00444677
],
[
0,
0.00525187,
-0.00564603
]
] | -0.000104 |
[
9.053,
2.724,
8.139,
8.102
] | 4.567289 |
pbe
| true |
12a5fecdfd330d81687099685eee77c8_6_Ca2Y1Be1
| 6 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.5955712,
-0.01692283,
-0.00997417
],
[
9.94701585,
3.65010838,
-0.00997417
],
[
9.94701585,
1.75924065,
3.19819684
]
] |
agm004274499
|
[
[
7.622400725,
1.34810655,
0.794562125
],
[
22.867202175,
4.044319649999999,
2.383686375
],
[
0.5697576849121551,
0.10076799877809,
0.059391770807075
],
[
14.675043765087844,
2.5954451012219097,
1.529732479192925
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.19038478,
0.03340994,
0.01969153
],
[
0.03340994,
0.00738878,
0.00348267
],
[
0.01969153,
0.00348267,
0.00353251
]
] | -12.564512 | -12.564512 |
[
0.017,
-0.003,
-0.001,
-0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.000526,
-0.00009303,
-0.00005483
],
[
0.000526,
0.00009303,
0.00005483
]
] | 0.026923 |
[
8.931,
2.695,
8.128,
8.128
] | 5.517612 |
pbe
| true |
8dbdd0c1d82a0171f8b869b71482376a_166_Ca2Y1Be1
| 166 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.58552274,
0.01734087,
0.01023414
],
[
9.90909187,
3.72337089,
0.01023414
],
[
9.90909187,
1.80862423,
3.2546081
]
] |
agm004274500
|
[
[
14.50575794784388,
2.6476155035620708,
1.5625550542737896
],
[
22.895024401423257,
4.1788386224003,
2.4662438339861565
],
[
0.6830952753394,
0.124679706355325,
0.07358277856765
],
[
7.521681487319333,
1.3728700416955844,
0.8102328376708766
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.09175213,
0.01949026,
0.01150265
],
[
0.01949026,
-0.01147372,
0.00209948
],
[
0.01150265,
0.00209948,
-0.01379205
]
] | -13.048318 | -13.048318 |
[
0.06,
0,
0.004,
0.009
] |
[
[
-0.0022116,
-0.00040366,
-0.00023823
],
[
0.00425336,
0.00077633,
0.00045817
],
[
-0.00450362,
-0.00082201,
-0.00048513
],
[
0.00246186,
0.00044934,
0.00026519
]
] | 0.201548 |
[
8.996,
2.748,
8.112,
8.091
] | 5.168803 |
pbe
| true |
12a5fecdfd330d81687099685eee77c8_160_Ca2Y1Be1
| 160 |
[
"Fe",
"Hg",
"W"
] | 3 |
ABC
|
FeHgW
|
Fe Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.34062067,
0,
0
],
[
2.17031033,
3.75908777,
0
],
[
2.17031033,
1.25302926,
3.54410193
]
] |
agm004274501
|
[
[
4.340620664999999,
2.506058515,
1.772050965
],
[
6.510930997499999,
3.7590877724999996,
2.6580764475
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Fe",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.2197685,
0,
0
],
[
0,
4.2197685,
0
],
[
0,
0,
4.2197685
]
] | -17.196194 | -17.196194 |
[
2.816,
-0.051,
-0.654
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.032689 |
[
12.511,
10.918,
9.822
] | 1.427735 |
pbe
| true |
3ac308a15349f77aec27730b3ea74b26_216_Fe1Hg1W1
| 216 |
[
"Be",
"Y"
] | 4 |
A3B
|
Be3Y
|
Y Be3
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.05238828,
0,
0
],
[
0,
3.62226161,
0
],
[
0,
0,
5.40652881
]
] |
agm004274502
|
[
[
0,
1.811130805,
1.9193044815544156
],
[
0,
0,
4.720342986492421
],
[
1.52619414,
0,
3.297728305050066
],
[
1.52619414,
1.811130805,
4.4800344049248615
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Be",
"Be"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
-1.2161909,
0,
0
],
[
0,
-0.87589425,
0
],
[
0,
0,
-0.7402688
]
] | -16.39105 | -16.39105 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00183899
],
[
0,
0,
-0.00283659
],
[
0,
0,
-0.00839584
],
[
0,
0,
0.00939344
]
] | -0 |
[
9.244,
2.779,
2.949,
2.795
] | 2.027654 |
pbe
| true |
a76dab82938b40ab9e0804cf093a5342_25_Y1Be3
| 25 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
MoP2Tc
|
Tc Mo P2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.98065291,
0,
0
],
[
0,
2.98065291,
0
],
[
0,
0,
5.94453696
]
] |
agm004274503
|
[
[
1.490326455,
1.490326455,
4.45840272
],
[
0,
0,
0.0018427470122304
],
[
0,
0,
2.9704256735424
],
[
1.490326455,
1.490326455,
1.48613424
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Mo",
"P",
"P",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.4163275,
0,
0
],
[
0,
3.4163275,
0
],
[
0,
0,
3.946144
]
] | -33.426787 | -33.42679 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00160976
],
[
0,
0,
-0.00160976
],
[
0,
0,
0
]
] | 0.000039 |
[
10.834,
2.425,
2.425,
11.509
] | 2.97351 |
pbe
| true |
22bf31aef46af65a7fbbb39e44508c03_123_Tc1Mo1P2
| 123 |
[
"P",
"Pt",
"Se"
] | 4 |
A2BC
|
PPtSe2
|
P Pt Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.75265419,
0,
0
],
[
0,
3.57926352,
0
],
[
0,
0,
8.71800795
]
] |
agm004274504
|
[
[
0,
0,
5.9989869840696395
],
[
1.376327095,
1.78963176,
5.044563535405581
],
[
0,
0,
8.244200171872048
],
[
1.376327095,
1.78963176,
2.5072691836527317
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Se",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.981082,
0,
0
],
[
0,
2.0612524,
0
],
[
0,
0,
2.0363154
]
] | -18.233248 | -18.233248 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0011342
],
[
0,
0,
0.00374584
],
[
0,
0,
-0.00746161
],
[
0,
0,
0.00484997
]
] | 0 |
[
2.355,
8.862,
3.741,
3.657
] | 2.449801 |
pbe
| true |
49cd408198dde0ecb886e943e53a0615_25_P1Pt1Se2
| 25 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.51841948,
0,
0
],
[
2.25920974,
3.91306605,
0
],
[
2.25920974,
1.30435535,
3.68927406
]
] |
agm004274505
|
[
[
0,
0,
0
],
[
2.25920974,
1.30435535,
0.922318515
],
[
4.51841948,
2.6087107,
1.84463703
],
[
6.777629220000001,
3.91306605,
2.766955545
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Re",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
11.123485,
0,
0
],
[
0,
11.123485,
0
],
[
0,
0,
11.123485
]
] | -37.773051 | -37.773052 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00002 |
[
11.265,
11.158,
9.701,
8.806
] | 3.63427 |
pbe
| true |
6d51e739832f14b14fc37520b5003a46_216_Ta1Re2Ag1
| 216 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgReTa2
|
Ta2 Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.31655037,
0,
0
],
[
0,
3.31655037,
0
],
[
0,
0,
6.25134257
]
] |
agm004274506
|
[
[
1.658275185,
1.658275185,
4.802228913509838
],
[
0,
0,
3.127590697222693
],
[
0,
0,
6.16402875554287
],
[
1.658275185,
1.658275185,
1.5345080587245994
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.544172,
0,
0
],
[
0,
7.544172,
0
],
[
0,
0,
7.371595
]
] | -38.058868 | -38.05887 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00201899
],
[
0,
0,
-0.00094146
],
[
0,
0,
0.00901643
],
[
0,
0,
-0.00605598
]
] | -0.000005 |
[
11.222,
9.623,
8.982,
8.769
] | 1.574837 |
pbe
| true |
5bab114ec733e73269039f7c0a7f90aa_99_Ta2Re1Ag1
| 99 |
[
"Ca",
"Li",
"Tc"
] | 4 |
A2BC
|
Ca2LiTc
|
Li Ca2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.85929295,
0.01428742,
0.00339275
],
[
5.04981403,
2.9716824,
0.00339275
],
[
1.42638665,
0.39042128,
5.34775571
]
] |
agm004274507
|
[
[
10.68535097109533,
2.924724780502065,
0.42879217734667585
],
[
9.350138160868472,
2.559259014313868,
3.731655260297657
],
[
6.638214831804944,
1.8169689961006765,
2.7354448000688474
],
[
2.7386433806679196,
0.7496036570321183,
1.1427051841740796
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Li",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.6293201,
0.00578211,
0.09953642
],
[
0.00578211,
1.6097782,
0.02724446
],
[
0.09953646,
0.02724447,
1.5521439
]
] | -14.444964 | -14.444964 |
[
0,
0,
0,
0
] |
[
[
0.00445439,
0.00121923,
0.0019365
],
[
0.00052483,
0.00014365,
-0.00389315
],
[
-0.00463737,
-0.00126931,
0.00032209
],
[
-0.00034185,
-0.00009357,
0.00163456
]
] | 0.000325 |
[
8.215,
8.202,
2.305,
11.217
] | 3.828802 |
pbe
| true |
24769593cb4a60f497f1cd7b527c8f74_8_Li1Ca2Tc1
| 8 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
BaIrPt2
|
Ba Ir Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.52061775,
-0.0041859,
0.05873623
],
[
2.26251355,
3.91369835,
0.05873623
],
[
2.19912104,
1.26748116,
5.58267895
]
] |
agm004274508
|
[
[
2.245563085,
1.2942484025,
1.4250378525
],
[
6.736689255000001,
3.8827452075,
4.2751135575
],
[
6.772401291404989,
3.9033281241310984,
1.111318649369153
],
[
4.501856178595012,
2.594681130868902,
1.8562295156308473
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ir",
"Ba",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.4912791,
0.03057706,
-0.17220038
],
[
0.03057706,
3.4558504,
-0.09924908
],
[
-0.17220049,
-0.09924914,
2.7568886
]
] | -24.453073 | -24.453074 |
[
0.001,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00171229,
0.00098689,
-0.0062154
],
[
-0.00171229,
-0.00098689,
0.0062154
]
] | 0.001792 |
[
8.14,
7.909,
8.789,
8.789
] | 7.320649 |
pbe
| true |
ac4458206e0c12ee5778008e1ab10958_166_Ba1Ir1Pt2
| 12 |
[
"Be",
"Y"
] | 2 |
AB
|
BeY
|
Y Be
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.0241425,
0,
0
],
[
2.01207125,
3.48500963,
0
],
[
2.01207125,
1.16166988,
3.28569859
]
] |
agm004274509
|
[
[
4.0241425,
2.323339755,
1.642849295
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
-0.212434,
0,
0
],
[
0,
-0.212434,
0
],
[
0,
0,
-0.212434
]
] | -9.289622 | -9.289621 |
[
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000013 |
[
9.019,
2.766
] | 1.994095 |
pbe
| true |
db33d2c5aed93015dc532d0653d7759f_225_Y1Be1
| 225 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.16250141,
-0.0089571,
-0.0076074
],
[
2.3144853,
4.61461362,
0.0076074
],
[
-3.25160959,
-3.09325352,
2.55154397
]
] |
agm004274510
|
[
[
1.4006845324999997,
1.91209418,
1.279575685
],
[
4.096409492264027,
1.432961826892563,
2.55154397
],
[
3.867460982735973,
2.3822694331074374,
3.67274852942856e-19
],
[
2.8246925875,
-0.39969118000000003,
1.271968285
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
9.961583,
-0.33864167,
-0.02482974
],
[
-0.33864167,
10.302751,
0.04030606
],
[
-0.02482974,
0.04030606,
10.546089
]
] | -41.523737 | -41.52374 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.0069171,
0.00426078,
0
],
[
-0.0069171,
-0.00426078,
0
],
[
0,
0,
0
]
] | -0.000093 |
[
10.668,
12.747,
12.747,
10.156
] | 4.007023 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_71_Mo1Ru2W1
| 71 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTlZn2
|
Tl Zn2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.0820255,
0.00032036,
0
],
[
2.02615537,
4.66065207,
0
],
[
-3.55409167,
-2.33048702,
2.78643965
]
] |
agm004274511
|
[
[
3.554090435,
2.330486215,
0
],
[
2.5410121325000006,
0.00015977749999995794,
1.393219825
],
[
0,
0,
0
],
[
1.0130770675000003,
2.3303256325,
1.393219825
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Tl",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
8.146223,
0.15970665,
-0.0000035
],
[
0.15970665,
8.007387,
-0.00000229
],
[
-0.0000035,
-0.00000229,
7.9026513
]
] | -12.36407 | -12.36407 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 |
[
13.335,
11.384,
10.726,
10.74
] | 1.209258 |
pbe
| true |
d1413a92ff0eb540be198c973770247e_119_Tl1Zn2Rh1
| 119 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
BaIrPt2
|
Ba Ir Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.64100298,
-0.00975304,
-0.00487974
],
[
1.6964753,
5.37986815,
0.00487973
],
[
-2.95835878,
-3.65568921,
3.11529825
]
] |
agm004274512
|
[
[
1.2034278299999999,
2.2046182475,
1.5600889875
],
[
3.1756916699999995,
-0.49019234749999985,
1.5552092524999999
],
[
-2.5156639880657967,
-3.331692068125779,
3.115298249396666
],
[
3.226044348065796,
2.3610604131257795,
-4.396666299970133e-9
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ir",
"Ba",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.5272753,
0.11437112,
-0.16248637
],
[
0.11437112,
3.4547093,
0.2220132
],
[
-0.16248637,
0.2220132,
3.5843756
]
] | -21.866578 | -21.866577 |
[
0.492,
-0.012,
0.171,
0.171
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00235157,
-0.00172106,
0
],
[
0.00235157,
0.00172106,
0
]
] | 0.804138 |
[
8.12,
8.023,
8.665,
8.665
] | 5.465763 |
pbe
| true |
2eccf0524e685835f64ebbfecf82c0f6_71_Ba1Ir1Pt2
| 71 |
[
"Ba",
"Ir",
"Ru"
] | 3 |
ABC
|
BaIrRu
|
Ba Ir Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.69891088,
0,
0
],
[
2.34945544,
4.06937619,
0
],
[
2.34945544,
1.35645873,
3.83664467
]
] |
agm004274513
|
[
[
0,
0,
0
],
[
4.69891088,
2.71291746,
1.918322335
],
[
2.34945544,
1.35645873,
0.9591611675
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.5797594,
0,
0
],
[
0,
3.5797594,
0
],
[
0,
0,
3.5797594
]
] | -17.010509 | -17.01051 |
[
0.021,
0.931,
1.343
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.373798 |
[
8.196,
7.942,
12.618
] | 3.491635 |
pbe
| true |
f7a6927b4bfeae897236f22b85dc2141_216_Ba1Ir1Ru1
| 216 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.2203959,
0.00432642,
0.00629287
],
[
2.42499627,
4.62298014,
-0.00629286
],
[
-3.34507484,
-3.10279918,
2.53686882
]
] |
agm004274514
|
[
[
1.5447049447026415,
1.973444343210026,
1.2652879826221601
],
[
0.09169738106246769,
0.0554990356923936,
1.199380999979804e-10
],
[
2.710756181350672,
-0.47608578725513584,
1.271580847319169
],
[
0.4307800678842173,
-0.8174961116472828,
2.536868824938733
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.519314,
-0.08750598,
0.11009378
],
[
-0.08750598,
10.610932,
-0.181917
],
[
0.11009378,
-0.181917,
10.510353
]
] | -41.457975 | -41.457973 |
[
0,
0,
0,
0
] |
[
[
-0.00416849,
-0.00252294,
0
],
[
-0.00495054,
-0.00299627,
0
],
[
0.00487373,
0.00294978,
0
],
[
0.0042453,
0.00256943,
0
]
] | 0.000106 |
[
10.734,
12.717,
12.735,
10.124
] | 4.519152 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_44_Mo1Ru2W1
| 44 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92234368,
0.07028862,
1e-8
],
[
1.7266715,
4.61009906,
1e-8
],
[
-3.32450795,
-2.34019409,
2.77588661
]
] |
agm004274515
|
[
[
3.32450759,
2.34019384,
1e-8
],
[
2.4611716599999993,
0.03514418500000005,
1.387943315
],
[
0,
0,
0
],
[
0.8633355699999998,
2.3050494049999997,
1.387943315
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
10.016576,
-0.26424348,
-0.00000134
],
[
-0.26424348,
10.205956,
-9.4e-7
],
[
-0.00000134,
-9.4e-7,
10.391959
]
] | -45.029318 | -45.02932 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000009 |
[
10.744,
12.789,
10.11,
10.107
] | 4.321284 |
pbe
| true |
99e29324081c6d463c0afd574910db7b_119_Mo1Ru1W2
| 119 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgReTa2
|
Ta2 Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.75243079,
0,
0
],
[
0,
2.75243079,
0
],
[
0,
0,
9.09063915
]
] |
agm004274516
|
[
[
1.376215395,
1.376215395,
6.813038054683625
],
[
0,
0,
4.595029371625595
],
[
0,
0,
9.051034598759935
],
[
1.376215395,
1.376215395,
2.269264433777475
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.3607826,
0,
0
],
[
0,
7.3607826,
0
],
[
0,
0,
7.2770457
]
] | -37.698405 | -37.698406 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00149114
],
[
0,
0,
0.00439307
],
[
0,
0,
-0.00685437
],
[
0,
0,
0.00395245
]
] | 0 |
[
11.151,
9.588,
8.947,
8.935
] | 3.421768 |
pbe
| true |
d78bb4ff2bc653f2386906b9a9cae218_99_Ta2Re1Ag1
| 99 |
[
"Mg",
"Ru"
] | 3 |
A2B
|
MgRu2
|
Mg Ru2
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.17656658,
0,
0
],
[
2.08828329,
3.61701276,
0
],
[
2.08828329,
1.20567092,
3.41015233
]
] |
agm004274517
|
[
[
0,
0,
0
],
[
6.26484987,
3.61701276,
2.5576142475
],
[
2.08828329,
1.20567092,
0.8525380825
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Mg",
"Ru",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
4.418236,
0,
0
],
[
0,
4.418236,
0
],
[
0,
0,
4.418236
]
] | -16.651807 | -16.651808 |
[
-0.007,
0.977,
0.977
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.073594 |
[
6.46,
12.564,
12.564
] | 4.822069 |
pbe
| true |
8eb8243785ade91fd1e79b121aae66c3_225_Mg1Ru2
| 225 |
[
"Ca",
"Li",
"Tc"
] | 4 |
A2BC
|
Ca2LiTc
|
Li Ca2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.25462169,
-0.00202943,
-0.00268944
],
[
3.16095978,
5.39709457,
0.00268944
],
[
-4.08624186,
-3.78227343,
2.84909442
]
] |
agm004274518
|
[
[
0.3021938405261676,
0.1731550472735112,
-1.1833437656427742e-22
],
[
3.3371939374396207,
-0.6011952101985505,
1.42320249
],
[
4.321319813696342,
2.4760873197207256,
9.427887268927959e-20
],
[
2.07642275333787,
2.2622771232043144,
1.4258919300000001
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Li",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.5379226,
-0.01748491,
-0.01677725
],
[
-0.01748491,
1.558419,
0.02927964
],
[
-0.01677725,
0.02927964,
1.5981221
]
] | -14.330734 | -14.330734 |
[
-0.023,
-0.014,
-0.004,
1.303
] |
[
[
-0.00114972,
-0.00065878,
0
],
[
-0.00277967,
-0.00159273,
0
],
[
0.002223,
0.00127376,
0
],
[
0.00170639,
0.00097775,
0
]
] | 1.345889 |
[
8.182,
8.198,
2.301,
11.234
] | 3.268315 |
pbe
| true |
6bfafade31a606388f1af0d2a5b59b2a_44_Li1Ca2Tc1
| 44 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.752858,
0,
0
],
[
0,
3.99227829,
0
],
[
0,
0,
5.70551479
]
] |
agm004274519
|
[
[
1.376429,
1.996139145,
1.4263786975
],
[
1.376429,
1.996139145,
4.2791360925
],
[
0,
0,
5.661207416740148
],
[
0,
0,
2.8970647682598507
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
11.180659,
0,
0
],
[
0,
10.504574,
0
],
[
0,
0,
10.217525
]
] | -45.073204 | -45.073204 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.01104397
],
[
0,
0,
-0.01104397
]
] | 0.000012 |
[
10.746,
12.781,
10.111,
10.111
] | 3.7348 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_47_Mo1Ru1W2
| 47 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgReTa2
|
Ta2 Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.20128265,
0.01131799,
0.00662061
],
[
9.80868399,
2.80285821,
0.00662061
],
[
9.80868399,
1.37948081,
2.43989562
]
] |
agm004274520
|
[
[
22.36488163745938,
3.1453684414005902,
1.839926150511095
],
[
14.852335015356426,
2.088813461912778,
1.221879911277287
],
[
0.0847070335906662,
0.011913089214587402,
0.006968723946861601
],
[
7.426051960407021,
1.0443904805354751,
0.6109304497333884
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.59206,
0.00560999,
0.00328164
],
[
0.00560999,
7.55296,
0.00046153
],
[
0.00328164,
0.00046153,
7.5524406
]
] | -37.548399 | -37.548397 |
[
0,
0,
0,
0
] |
[
[
-0.00139267,
-0.00019586,
-0.00011457
],
[
-0.00041196,
-0.00005794,
-0.00003389
],
[
0.00344095,
0.00048393,
0.00028308
],
[
-0.00163632,
-0.00023013,
-0.00013462
]
] | -0.000023 |
[
11.134,
9.568,
8.965,
8.94
] | 4.82696 |
pbe
| true |
d78bb4ff2bc653f2386906b9a9cae218_160_Ta2Re1Ag1
| 160 |
[
"Fe",
"Hg",
"W"
] | 4 |
A2BC
|
Fe2HgW
|
Fe2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.72875211,
-0.00592946,
0
],
[
-0.80861275,
2.60619812,
0
],
[
0,
0,
8.60901168
]
] |
agm004274521
|
[
[
0,
0,
8.464768119752184
],
[
0,
0,
4.4487494002478165
],
[
0.9600696799999999,
1.3001343300000001,
2.15225292
],
[
0.9600696799999999,
1.3001343300000001,
6.45675876
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Fe",
"Fe",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.1510367,
-0.28336158,
0
],
[
-0.28336158,
5.9765515,
0
],
[
0,
0,
5.700424
]
] | -28.650859 | -28.650858 |
[
2.34,
2.34,
-0.043,
-0.205
] |
[
[
0,
0,
-0.00234763
],
[
0,
0,
0.00234763
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.35284 |
[
12.649,
12.649,
10.685,
10.125
] | 3.156283 |
pbe
| true |
a48d47f15647b62b3d37ad3baeec2544_65_Fe2Hg1W1
| 65 |
[
"Be",
"Y"
] | 4 |
AB
|
BeY
|
Y2 Be2
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.99407181,
0,
0
],
[
0,
3.56308288,
-0.00040774
],
[
0,
1.78263009,
5.84885719
]
] |
agm004274522
|
[
[
0,
2.8961103012134544,
3.4353555943397853
],
[
1.997035905,
1.1131744262865457,
0.9509814931602145
],
[
0,
4.677365965350022,
5.664910039169916
],
[
1.997035905,
4.677631732149978,
4.569876498330085
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Be",
"Be"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
-0.33901325,
0,
0
],
[
0,
-0.03610705,
-0.0525707
],
[
0,
-0.0525707,
-0.06392366
]
] | -20.098091 | -20.098091 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00112955,
-0.00202568
],
[
0,
0.00112955,
0.00202568
],
[
0,
0.00437335,
0.00126652
],
[
0,
-0.00437335,
-0.00126652
]
] | 0.000188 |
[
9.088,
9.088,
2.812,
2.812
] | 4.6003 |
pbe
| true |
fbd1401de6ca6f14dfc22831c582ef30_63_Y2Be2
| 11 |
[
"Be",
"Y"
] | 4 |
A3B
|
BeY3
|
Y3 Be
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.69798424,
0,
0
],
[
0,
4.69798424,
0
],
[
0,
0,
4.69686179
]
] |
agm004274523
|
[
[
0,
2.34899212,
2.348430895
],
[
2.34899212,
0,
2.348430895
],
[
2.34899212,
2.34899212,
0
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Be"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
0.1519619,
0,
0
],
[
0,
0.1519619,
0
],
[
0,
0,
0.27015704
]
] | -22.048839 | -22.04884 |
[
0.09,
0.09,
0.09,
-0.006
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.424318 |
[
9.162,
9.162,
9.162,
2.645
] | 5.148847 |
pbe
| true |
eba2aca535b9c5c94659295c03de6675_221_Y3Be1
| 123 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.92507028,
0,
0
],
[
0,
3.9917214,
0
],
[
0,
0,
3.9917214
]
] |
agm004274524
|
[
[
1.96253514,
1.9958607,
0
],
[
1.96253514,
0,
1.9958607
],
[
0,
0,
0
],
[
0,
1.9958607,
1.9958607
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.1564755,
0,
0
],
[
0,
11.601053,
0
],
[
0,
0,
11.601053
]
] | -45.122874 | -45.122875 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 |
[
10.757,
12.799,
10.109,
10.109
] | 5.119746 |
pbe
| true |
99e29324081c6d463c0afd574910db7b_123_Mo1Ru1W2
| 123 |
[
"Be",
"Y"
] | 4 |
A3B
|
Be3Y
|
Y Be3
| 2 |
[
1,
1,
1
] | 3 |
[
[
5.01802939,
0.01969285,
0.0622453
],
[
-2.24029311,
4.490222,
0.0622453
],
[
-2.24029311,
-3.63732554,
2.63359659
]
] |
agm004274525
|
[
[
-2.24029311,
0.4264482300000001,
1.3479209449999998
],
[
0,
0,
0
],
[
1.3888681399999998,
-1.8088163449999999,
1.3479209449999998
],
[
1.3888681399999998,
2.254957425,
0.0622453
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Be",
"Be"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
-0.42781776,
-0.01911664,
-0.06042404
],
[
-0.01911664,
-0.44708115,
-0.09810408
],
[
-0.06042404,
-0.09810408,
-0.7261317
]
] | -14.609194 | -14.609194 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.469,
2.699,
2.699,
2.699
] | 1.809562 |
pbe
| true |
ff9ead3b64e8720084739566a9fd9008_166_Y1Be3
| 166 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgReTa2
|
Ta2 Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.71330035,
0,
0
],
[
0,
2.79087103,
-0.00706816
],
[
0,
0.66350013,
5.2198035
]
] |
agm004274526
|
[
[
2.356650175,
2.3889623741921255,
4.099158871782464
],
[
0,
2.0211640540231874,
2.4903870272510753
],
[
0,
3.388957241478331,
5.04312592093384
],
[
2.356650175,
0.836844202397645,
1.3991665301033023
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.7282352,
0,
0
],
[
0,
7.792961,
0.01197033
],
[
0,
0.01196945,
7.6597314
]
] | -38.22109 | -38.22109 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00021597,
-0.01367575
],
[
0,
0.00415229,
0.00186384
],
[
0,
-0.00234605,
0.00223886
],
[
0,
-0.00159026,
0.00957305
]
] | -0.000004 |
[
11.245,
9.644,
8.888,
8.831
] | 2.801598 |
pbe
| true |
aac28a6590b7f743eb5a3ead533c8208_6_Ta2Re1Ag1
| 6 |
[
"Be",
"Y"
] | 4 |
A3B
|
BeY3
|
Y3 Be
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.71354677,
0,
0
],
[
0,
3.64427069,
-0.00114899
],
[
0,
2.23115259,
6.23966911
]
] |
agm004274527
|
[
[
2.356773385,
4.765398306863602,
4.859273928243568
],
[
0,
2.93771164,
3.1192600600000002
],
[
2.356773385,
1.110024973136398,
1.379246191756432
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Y",
"Be"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
0.30807102,
0,
0
],
[
0,
0.00119263,
-0.13002105
],
[
0,
-0.13002105,
0.04985633
]
] | -22.071251 | -22.07125 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00233478,
-0.0006267
],
[
0,
0,
0
],
[
0,
0.00233478,
0.0006267
],
[
0,
0,
0
]
] | 0.0002 |
[
9.128,
9.099,
9.128,
2.688
] | 5.089437 |
pbe
| true |
b67b142f1d3639659d0e2a011f9d286c_10_Y3Be1
| 10 |
[
"Hg",
"Se",
"Ta"
] | 4 |
A2BC
|
HgSe2Ta
|
Ta Hg Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.83150691,
0.06928641,
0
],
[
-0.28198154,
4.82376886,
0
],
[
0,
0,
3.36637876
]
] |
agm004274528
|
[
[
-0.14099077,
2.41188443,
1.68318938
],
[
0,
0,
0
],
[
2.274762685,
2.4465276350000003,
0
],
[
2.415753455,
0.034643205,
1.68318938
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.6792524,
-0.08573873,
0
],
[
-0.08573873,
3.6667588,
0
],
[
0,
0,
3.034747
]
] | -17.683626 | -17.683626 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000363 |
[
10.482,
3.799,
3.799,
8.522
] | 3.186506 |
pbe
| true |
47eb3524f4e9693eb34b02dd711d11ec_65_Ta1Hg1Se2
| 65 |
[
"Hg",
"Se",
"Ta"
] | 4 |
A2BC
|
HgSe2Ta
|
Ta Hg Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.09127966,
0.01610133,
0
],
[
-1.04024964,
2.91103931,
0
],
[
0,
0,
10.08790053
]
] |
agm004274529
|
[
[
1.02551501,
1.46357032,
7.370694561179926
],
[
0,
0,
9.630166179490468
],
[
1.02551501,
1.46357032,
3.1868995254079224
],
[
0,
0,
5.031991058921685
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.425228,
0.0935506,
0
],
[
0.0935506,
2.493189,
0
],
[
0,
0,
2.971808
]
] | -18.552875 | -18.552876 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00666801
],
[
0,
0,
-0.00564349
],
[
0,
0,
0.00085406
],
[
0,
0,
-0.00187858
]
] | -0.000001 |
[
10.512,
3.655,
3.821,
8.717
] | 2.607749 |
pbe
| true |
7cd116868346db6ce5d7d1958d29041a_35_Ta1Hg1Se2
| 35 |
[
"Be",
"Y"
] | 4 |
AB
|
BeY
|
Y2 Be2
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.49460551,
0,
0
],
[
0,
4.27788036,
0
],
[
0,
0,
5.80982728
]
] |
agm004274530
|
[
[
0,
0,
3.3124139377485626
],
[
1.747302755,
2.13894018,
1.0449565222514376
],
[
0,
0,
0.27907336854488884
],
[
1.747302755,
2.13894018,
4.078297091455111
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"Be",
"Be"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
0.5651785,
0,
0
],
[
0,
-0.38144267,
0
],
[
0,
0,
0.23838916
]
] | -18.703485 | -18.703485 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00334088
],
[
0,
0,
-0.00334088
],
[
0,
0,
0.01965462
],
[
0,
0,
-0.01965462
]
] | 0.000943 |
[
9.125,
9.125,
2.732,
2.732
] | 4.579515 |
pbe
| true |
a322e156b29455a86f10e31427e24d3e_59_Y2Be2
| 59 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.15377706,
0,
0
],
[
0,
3.15377706,
0
],
[
0,
0,
6.27524791
]
] |
agm004274531
|
[
[
1.57688853,
1.57688853,
1.5688119775
],
[
1.57688853,
1.57688853,
4.7064359325
],
[
0,
0,
0.038129598598262905
],
[
0,
0,
3.0994943564017374
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
11.65332,
0,
0
],
[
0,
11.65332,
0
],
[
0,
0,
11.4479
]
] | -45.466348 | -45.466347 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.01127237
],
[
0,
0,
0.01127237
]
] | -0.000047 |
[
10.891,
12.747,
10.067,
10.067
] | 3.366509 |
pbe
| true |
2d5f05b7dba5483191a08f27d70c493a_123_Mo1Ru1W2
| 123 |
[
"Be",
"Ca",
"Y"
] | 3 |
ABC
|
BeCaY
|
Ca Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87825053,
0,
0
],
[
2.43912526,
4.22468888,
0
],
[
2.43912526,
1.40822963,
3.98307488
]
] |
agm004274532
|
[
[
7.3173757875,
4.224688882500001,
2.98730616
],
[
0,
0,
0
],
[
4.878250525,
2.8164592550000003,
1.99153744
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.3008974,
0,
0
],
[
0,
0.3008974,
0
],
[
0,
0,
0.3008974
]
] | -9.227214 | -9.227214 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000245 |
[
9.177,
2.693,
8.245
] | 4.453384 |
pbe
| true |
4b0d9b7037afb519729afe0dec1ec4bd_216_Ca1Y1Be1
| 216 |
[
"Be",
"Ca",
"Y"
] | 3 |
ABC
|
BeCaY
|
Ca Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.86764762,
-0.00200172,
0.00214115
],
[
5.97932796,
3.37891695,
0.0059109
],
[
0.88832013,
0.23108514,
3.37301425
]
] |
agm004274533
|
[
[
8.388345162122803,
2.204033062151661,
1.26263479825762
],
[
0.9937224036842005,
0.2588121403719501,
3.343355843315042
],
[
5.24154815460644,
1.3762402760180878,
2.14808994207696
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.01487548,
-0.03205736,
0.0342904
],
[
-0.03205736,
0.00027385,
-0.11067439
],
[
0.0342904,
-0.11067439,
0.0151905
]
] | -11.661714 | -11.661714 |
[
-0.001,
0,
0
] |
[
[
-0.00220627,
-0.00058038,
0.00062081
],
[
0.00776579,
0.00204286,
-0.00218516
],
[
-0.00555952,
-0.00146248,
0.00156435
]
] | -0.001207 |
[
9.065,
2.735,
8.146
] | 3.110313 |
pbe
| true |
b0279620e1cc53d62e6692ab971f523c_107_Ca1Y1Be1
| 42 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.89469765,
0.00119943,
-0.01166916
],
[
4.11391824,
2.65212052,
-0.01166916
],
[
0.78655229,
0.23166432,
4.83410123
]
] |
agm004274534
|
[
[
7.346376135,
2.1637382025,
3.6080721825
],
[
2.4487920450000003,
0.7212460675,
1.2026907275
],
[
8.917057541113005,
2.6263531443636805,
0.015101714782265104
],
[
4.989142438886995,
1.4694589406363194,
2.366941420217735
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
10.317046,
-0.14730819,
0.19930308
],
[
-0.14730819,
10.773803,
0.05870101
],
[
0.19930352,
0.05870114,
10.602269
]
] | -45.104225 | -45.104225 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.01203495,
0.00354467,
-0.00485765
],
[
-0.01203495,
-0.00354467,
0.00485765
]
] | 0 |
[
10.673,
12.792,
10.144,
10.144
] | 3.956607 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_12_Mo1Ru1W2
| 12 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
Be2CaY
|
Ca Y Be2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.73236335,
0.01786926,
0.00802422
],
[
2.69615224,
5.05876189,
-0.00802423
],
[
-3.70199114,
-3.38880857,
2.76976735
]
] |
agm004274535
|
[
[
1.3640147902083626,
1.9594613237156615,
1.3808715577849786
],
[
8.00348341724935,
4.820627403563538,
-9.495721199878093e-9
],
[
3.6000741987934157,
-0.12854978268167927,
1.3888957819331633
],
[
0.6997342044637143,
-0.737578260363831,
2.7697673447775792
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Be",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.06950041,
0.1966833,
-0.19402911
],
[
0.1966833,
-0.27757958,
0.32213825
],
[
-0.19402911,
0.32213825,
-0.12875319
]
] | -14.821549 | -14.821549 |
[
0,
0,
0,
0
] |
[
[
0.00456584,
0.00275008,
0
],
[
-0.00453669,
-0.00273252,
0
],
[
0.00037395,
0.00022524,
0
],
[
-0.00040311,
-0.0002428,
0
]
] | -0.000004 |
[
9.109,
2.756,
2.755,
8.224
] | 2.483315 |
pbe
| true |
a4845494be05f366820c71d4d01377f9_44_Ca1Y1Be2
| 44 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.20729952,
-0.00363987,
-0.01189227
],
[
-2.37396181,
4.62599338,
0.00618381
],
[
0.45936946,
0.79229936,
2.58862084
]
] |
agm004274536
|
[
[
-0.957296175,
2.70914637,
1.297402325
],
[
1.4166688550000002,
2.311176755,
-0.00285423
],
[
0,
0,
0
],
[
2.8333344900000004,
0.394329745,
1.2883642849999999
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
11.182768,
-0.00350974,
-0.01149595
],
[
-0.0035095,
11.553204,
-0.12024133
],
[
-0.01149516,
-0.12024133,
11.197161
]
] | -45.525577 | -45.525578 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000071 |
[
10.745,
12.745,
10.13,
10.13
] | 4.078288 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_12_Mo1Ru1W2
| 12 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgReTa2
|
Ta2 Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.09746335,
0.02102273,
-1e-8
],
[
1.91360302,
4.72469026,
-1e-8
],
[
-3.50553083,
-2.3728549,
2.83996256
]
] |
agm004274537
|
[
[
2.5487328524999997,
0.010512162499999977,
1.41998127
],
[
3.505533185,
2.372856495,
-1e-8
],
[
0,
0,
0
],
[
0.9568026875,
2.3623459275,
1.41998127
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.2278123,
-0.06232982,
0.00000604
],
[
-0.06232982,
7.2777047,
0.00000409
],
[
0.00000604,
0.00000409,
7.3199162
]
] | -37.79174 | -37.79174 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000106 |
[
11.222,
9.669,
8.83,
8.817
] | 3.657475 |
pbe
| true |
a4addedc7c38b1219af64c82ae6c1ac9_119_Ta2Re1Ag1
| 119 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
Ag2ReTa
|
Ta Re Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.76109461,
0,
0
],
[
0,
2.76109461,
0
],
[
0,
0,
8.91145203
]
] |
agm004274538
|
[
[
0,
0,
4.467252443513683
],
[
0,
0,
8.908311723419148
],
[
1.380547305,
1.380547305,
2.2707573015866815
],
[
1.380547305,
1.380547305,
6.630707664123297
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Re",
"Ag",
"Ag",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.7385736,
0,
0
],
[
0,
7.7385736,
0
],
[
0,
0,
7.9675865
]
] | -28.551903 | -28.551903 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00343387
],
[
0,
0,
0.00292041
],
[
0,
0,
0.00355345
],
[
0,
0,
-0.00303999
]
] | 0.000004 |
[
11.166,
9.565,
9.554,
8.907
] | 3.233637 |
pbe
| true |
32088e67772eef7807841cd6f057f977_99_Ta1Re1Ag2
| 99 |
[
"Co",
"Cr",
"Se"
] | 4 |
A2BC
|
CoCrSe2
|
Cr Co Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.37278192,
0,
0
],
[
0,
3.37256933,
0
],
[
0,
0,
6.65831099
]
] |
agm004274539
|
[
[
0,
0,
3.4139817777646106
],
[
1.68639096,
1.686284665,
4.912896952596147
],
[
0,
0,
5.780560966554248
],
[
1.68639096,
1.686284665,
2.5383377780849954
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}]
|
[
"Co",
"Cr",
"Se",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.5702902,
0,
0
],
[
0,
1.6082615,
0
],
[
0,
0,
1.5471814
]
] | -24.591012 | -24.591011 |
[
-1.195,
2.87,
-0.104,
-0.07
] |
[
[
0,
0,
-0.00458559
],
[
0,
0,
0.00573643
],
[
0,
0,
0.00352842
],
[
0,
0,
-0.00467926
]
] | 1.686511 |
[
8.124,
10.71,
3.895,
3.827
] | 4.159502 |
pbe
| true |
b0f8a420f01189132cbd8cc5f400c51a_99_Cr1Co1Se2
| 25 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.3888504,
-0.00457804,
0.04856699
],
[
3.01691783,
3.18751244,
0.04856699
],
[
1.08095952,
0.46458694,
6.74770017
]
] |
agm004274540
|
[
[
8.240131911136514,
3.541536606254496,
6.120669107239021
],
[
6.516912560438999,
2.8009120050799656,
4.7237124480315815
],
[
2.1051971090809256,
0.9047952994932503,
2.2727105651501422
],
[
4.354577783533965,
1.8715594345264175,
3.9949931871022537
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"As",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.2237847,
0.06442044,
0.11042603
],
[
0.06442044,
1.1015843,
0.04746014
],
[
0.11042633,
0.04746027,
1.0878656
]
] | -22.417665 | -22.417665 |
[
-0.006,
-0.01,
0.01,
0.457
] |
[
[
-0.00214094,
-0.00092016,
-0.00456466
],
[
0.00331398,
0.00142432,
-0.00180787
],
[
0.00000159,
6.8e-7,
0.00377731
],
[
-0.00117463,
-0.00050485,
0.00259523
]
] | 0.48886 |
[
2.69,
2.818,
3.31,
11.417
] | 1.693783 |
pbe
| true |
d8797db8d0e6c163d404937830a77a3c_8_Tc1Te1As2
| 8 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42905576,
0,
0
],
[
0,
4.02731474,
-0.04538694
],
[
0,
0.96598113,
5.24085899
]
] |
agm004274541
|
[
[
0,
0.1129917104053364,
0.6119007578862369
],
[
2.21452788,
1.4466068751245114,
1.553164469668257
],
[
2.21452788,
3.5482631422690587,
3.4962368578177703
],
[
0,
2.3820820675412815,
2.1319059372191465
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"As",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.3136742,
0,
0
],
[
0,
1.4647052,
-0.01927025
],
[
0,
-0.01927013,
1.6133937
]
] | -21.850059 | -21.85006 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00085241,
0.0036564
],
[
0,
-0.00027802,
0.00157911
],
[
0,
-0.00183282,
-0.00676733
],
[
0,
0.00296325,
0.00153182
]
] | -0.000004 |
[
2.702,
2.75,
3.322,
11.491
] | 2.08906 |
pbe
| true |
d8797db8d0e6c163d404937830a77a3c_6_Tc1Te1As2
| 6 |
[
"Te",
"Tl",
"Y"
] | 4 |
A2BC
|
TeTl2Y
|
Y Tl2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.49249388,
0.04617616,
0.02756288
],
[
8.59455587,
4.03028309,
0.02756288
],
[
8.59455587,
1.93704099,
3.534376
]
] |
agm004274542
|
[
[
20.29873640343548,
4.574929184256341,
2.730808298556499
],
[
0.0031502971755534,
0.0007100139733368001,
0.0004238124728032
],
[
6.523997033618555,
1.4703784429680984,
0.8776795207877216
],
[
13.19652496258647,
2.9742327789372265,
1.7753410440779935
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Te",
"Tl",
"Tl",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.228623,
0.01302796,
0.00777648
],
[
0.01302796,
2.1737547,
0.00175266
],
[
0.00777648,
0.00175266,
2.1718645
]
] | -16.115421 | -16.115421 |
[
0,
0,
0,
0
] |
[
[
-0.00032811,
-0.00007395,
-0.00004414
],
[
0.00143368,
0.00032312,
0.00019287
],
[
0.00096332,
0.00021711,
0.0001296
],
[
-0.0020689,
-0.00046629,
-0.00027833
]
] | -0 |
[
3.459,
11.143,
11.225,
9.036
] | 2.980156 |
pbe
| true |
6889357808a09b0396f1a217b5ca788b_160_Y1Tl2Te1
| 160 |
[
"Te",
"Tl",
"Y"
] | 4 |
A2BC
|
TeTl2Y
|
Y Tl2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.21423298,
0,
0
],
[
0,
4.47127683,
0
],
[
0,
0,
6.29148196
]
] |
agm004274543
|
[
[
2.10711649,
2.235638415,
4.71861147
],
[
0,
0,
0.0206358720843412
],
[
0,
0,
3.1251051079156587
],
[
2.10711649,
2.235638415,
1.57287049
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Te",
"Tl",
"Tl",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.402912,
0,
0
],
[
0,
2.3878562,
0
],
[
0,
0,
2.51959
]
] | -15.506319 | -15.506319 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00366515
],
[
0,
0,
-0.00366515
],
[
0,
0,
0
]
] | -0.000003 |
[
3.362,
11.239,
11.239,
8.934
] | 2.896717 |
pbe
| true |
8676c085ffb34ea96fa337a531c04364_47_Y1Tl2Te1
| 47 |
[
"Be",
"Ca",
"Y"
] | 4 |
A2BC
|
BeCa2Y
|
Ca2 Y Be
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.87077345,
0.03905084,
-0.00116427
],
[
3.84723983,
5.69278477,
0.00116427
],
[
-4.80783756,
-3.8965541,
2.98506585
]
] |
agm004274544
|
[
[
3.710971264999999,
-0.4957927274999998,
1.49195079
],
[
2.199204455,
2.3310742375,
1.4931150599999998
],
[
-4.175062240148853,
-3.558155180657371,
2.98506585
],
[
4.726231320148853,
2.527518885657371,
1.0020254768705607e-22
]
] |
[{"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Be",
"Ca",
"Ca"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-0.12067173,
-0.05943444,
-0.03220694
],
[
-0.05943444,
-0.04131937,
0.06022406
],
[
-0.03220694,
0.06022406,
0.04400245
]
] | -13.066888 | -13.066889 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00279435,
0.00149438,
0
],
[
-0.00279435,
-0.00149438,
0
]
] | -0.000532 |
[
8.922,
2.702,
8.161,
8.161
] | 4.981095 |
pbe
| true |
518eff43140692d56be3af33fa710b8f_71_Ca2Y1Be1
| 71 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTlZn2
|
Tl Zn2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.30234543,
0.00907356,
0
],
[
-0.00884634,
3.30234605,
0
],
[
0,
0,
6.38325823
]
] |
agm004274545
|
[
[
0,
0,
2.8729326920114486
],
[
1.646749545,
1.655709805,
4.715724829987164
],
[
0,
0,
0.2830775229022401
],
[
1.646749545,
1.655709805,
1.7031521724339826
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Tl",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.823062,
-0.02600075,
0
],
[
-0.02600075,
7.8227797,
0
],
[
0,
0,
7.6651316
]
] | -12.339434 | -12.339434 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.000461
],
[
0,
0,
-0.00599672
],
[
0,
0,
0.00458254
],
[
0,
0,
0.00095319
]
] | -0.000301 |
[
13.37,
11.272,
10.719,
10.79
] | 1.135664 |
pbe
| true |
b97f5341375b327dd6e099262b2085e1_99_Tl1Zn2Rh1
| 35 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
Rh2TlZn
|
Tl Zn Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.18280951,
0.00450633,
0.0265218
],
[
4.29340042,
2.90314441,
0.0265218
],
[
1.42022347,
0.43577695,
4.37745714
]
] |
agm004274546
|
[
[
10.75876648139764,
3.301186401201436,
4.1230247199006484
],
[
2.888890135354722,
0.8864180525402322,
1.3933513507284454
],
[
5.427803020584569,
1.665450174909746,
1.9051744370020103
],
[
8.165623862663072,
2.505514596348586,
3.6547013423688943
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Rh",
"Tl",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.738518,
-0.03479232,
-0.0351175
],
[
-0.03479232,
10.841232,
-0.01077535
],
[
-0.03511767,
-0.0107754,
10.727114
]
] | -18.336519 | -18.33652 |
[
0.001,
0.001,
0,
0
] |
[
[
-0.00541121,
-0.00166036,
0.00327423
],
[
0.00352975,
0.00108306,
0.00237294
],
[
-0.00085178,
-0.00026136,
-0.00445362
],
[
0.00273324,
0.00083866,
-0.00119355
]
] | 0.002583 |
[
13.351,
13.328,
11.415,
10.718
] | 4.244543 |
pbe
| true |
45c57256c6520859d7720feed8e50e16_8_Tl1Zn1Rh2
| 8 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
BaIrPt2
|
Ba Ir Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.2701859,
-0.00039378,
0
],
[
1.69367634,
4.99062321,
0
],
[
-3.48193029,
-2.49511412,
3.07008576
]
] |
agm004274547
|
[
[
2.635093365,
-0.0001965925000000368,
1.53504288
],
[
3.48193112,
2.495114715,
0
],
[
0,
0,
0
],
[
0.846838585,
2.4953119024999997,
1.53504288
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Ir",
"Ba",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.472561,
-0.16548555,
0.000001
],
[
-0.16548555,
3.5849106,
7.2e-7
],
[
0.000001,
7.2e-7,
3.7034993
]
] | -21.194028 | -21.194027 |
[
0.003,
0,
0.002,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.005779 |
[
7.902,
8.295,
8.583,
8.607
] | 6.970408 |
pbe
| true |
963777cf190523aae016147e68fcee07_119_Ba1Ir1Pt2
| 119 |
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