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2025-06-27 00:00:00
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⌀ | energy
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float64 -2,214.04
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float64 -117.59
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listlengths 1
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float64 -10.33
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stringlengths 37
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int32 1
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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"K",
"Mn",
"Re"
] | 4 |
A2BC
|
K2MnRe
|
K2 Mn Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.84995457,
0,
0
],
[
0,
4.95401398,
0
],
[
0,
0,
6.01844979
]
] |
agm004274548
|
[
[
0,
0,
0
],
[
1.424977285,
2.47700699,
0
],
[
1.424977285,
0,
3.009224895
],
[
0,
2.47700699,
3.009224895
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"K",
"K",
"Mn",
"Re"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.1897557,
0,
0
],
[
0,
3.1002297,
0
],
[
0,
0,
3.1546571
]
] | -18.060174 | -18.060175 |
[
-0.015,
-0.011,
3.463,
-0.493
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.979495 |
[
7.672,
7.699,
11.402,
10.971
] | 3.614174 |
pbe
| true |
4f6fbc3457d30b7b57ff5008a090690e_47_K2Mn1Re1
| 47 |
[
"Rh",
"Tl",
"Zn"
] | 4 |
A2BC
|
RhTl2Zn
|
Tl2 Zn Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.99085289,
0.00553577,
-0.03462569
],
[
3.83637171,
3.19231816,
-0.03462569
],
[
1.01989521,
0.3694792,
5.09600825
]
] |
agm004274549
|
[
[
2.4617799525,
0.8918332824999999,
1.2566892175
],
[
8.766014206115857,
3.175679134667986,
-0.018914594326235608
],
[
4.984770298884143,
1.8058413603320145,
2.4630416493262355
],
[
7.385339857500001,
2.6754998475000003,
3.7700676525
]
] |
[{"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
] |
[
[
7.7138686,
0.00212535,
-0.1146787
],
[
0.00212535,
7.7087717,
-0.04154485
],
[
-0.11467868,
-0.04154484,
7.295267
]
] | -12.319776 | -12.319777 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00096967,
-0.00035128,
0.00587187
],
[
0.00096967,
0.00035128,
-0.00587187
],
[
0,
0,
0
]
] | -0.000077 |
[
13.293,
11.306,
11.306,
10.621
] | 2.390405 |
pbe
| true |
27294ce80edef57e9878d30a0adcabdd_12_Tl2Zn1Rh1
| 12 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.41158208,
0,
0
],
[
0,
2.74797502,
0.00327378
],
[
0,
0.90618039,
5.14301024
]
] |
agm004274551
|
[
[
2.20579104,
0.9135388525,
1.2865710049999999
],
[
2.20579104,
2.7406165575,
3.8597130149999996
],
[
0,
0.0534848935680712,
0.0037733132994599997
],
[
0,
1.7735928114319288,
2.56936869670054
]
] |
[{"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
] |
[
[
11.558286,
0,
0
],
[
0,
11.49629,
0.15666503
],
[
0,
0.15666568,
11.6845
]
] | -45.53342 | -45.53342 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00119716,
0.00301494
],
[
0,
0.00119716,
-0.00301494
]
] | -0.000016 |
[
10.771,
12.727,
10.133,
10.133
] | 4.008645 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_10_Mo1Ru1W2
| 10 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.43256545,
0,
0
],
[
0,
2.75029915,
0.00441041
],
[
0,
0.97663987,
5.12153707
]
] |
agm004274552
|
[
[
0,
1.7856599246159273,
2.5396892360349246
],
[
2.216282725,
2.858092471075142,
3.8682309301816686
],
[
0,
1.0091861904859352,
5.109677444494721
],
[
2.216282725,
0.9141097960864029,
1.2928607304599513
]
] |
[{"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
] |
[
[
11.08157,
0,
0
],
[
0,
11.0703,
-0.01454789
],
[
0,
-0.01454831,
11.391326
]
] | -45.533473 | -45.533474 |
[
0,
0,
0,
0
] |
[
[
0,
0.00373474,
0.00843549
],
[
0,
-0.0014825,
-0.00422676
],
[
0,
-0.00125361,
0.0014236
],
[
0,
-0.00099863,
-0.00563232
]
] | -0.000007 |
[
10.742,
12.727,
10.138,
10.156
] | 3.549734 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_6_Mo1Ru1W2
| 6 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.21811849,
-0.00003236,
-0.0017189
],
[
2.3511475,
4.65841884,
0.0017189
],
[
-3.2982106,
-3.11956083,
2.57272437
]
] |
agm004274553
|
[
[
0.5571691451168141,
-0.7468276080937617,
2.57272437
],
[
1.399714181838195,
1.9222888202636401,
1.287221635
],
[
4.209144546843953,
1.5007235889673245,
2.57272437
],
[
2.8625053012010393,
-0.3889010911372033,
1.285502735
]
] |
[{"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
] |
[
[
11.485171,
-0.02020493,
-0.01655697
],
[
-0.02020493,
11.505567,
0.02692488
],
[
-0.01655697,
0.02692488,
11.540891
]
] | -45.507871 | -45.50787 |
[
0,
0,
0,
0
] |
[
[
-0.01057664,
-0.00650923,
0
],
[
0.0016809,
0.00103448,
0
],
[
0.00699368,
0.00430415,
0
],
[
0.00190206,
0.00117059,
0
]
] | -0 |
[
10.766,
12.725,
10.129,
10.14
] | 3.600381 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_44_Mo1Ru1W2
| 44 |
[
"Te",
"Tl",
"Y"
] | 3 |
ABC
|
TeTlY
|
Y Tl Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14856534,
0,
0
],
[
-2.57428267,
4.45878837,
0
],
[
0,
0,
4.28973237
]
] |
agm004274554
|
[
[
0,
0,
3.572055554485364
],
[
2.574282695742827,
1.486262775137372,
1.4307564106429902
],
[
-2.574282678255477e-8,
2.9725255948626277,
3.5766527748716457
]
] |
[{"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",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.7643172,
0,
0
],
[
0,
1.7643172,
0
],
[
0,
0,
1.8234367
]
] | -13.423934 | -13.423934 |
[
0,
0,
0
] |
[
[
0,
0,
0.00322144
],
[
0,
0,
-0.00255109
],
[
0,
0,
-0.00067034
]
] | -0.000001 |
[
3.461,
11.169,
9.009
] | 2.341755 |
pbe
| true |
57b0635333095868c6c30ce55ba23e0a_187_Y1Tl1Te1
| 156 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.69556449,
0.10003902,
0.13133969
],
[
0.17615861,
4.69393304,
0.13137266
],
[
-2.3401754,
-2.30282877,
3.35133235
]
] |
agm004274555
|
[
[
0.347045545172986,
4.5202292941411795,
0.1313716492502966
],
[
0.18011966380244704,
2.349119509032669,
1.8070302378722662
],
[
2.3678160126908137,
0.1253657921290609,
1.8070142407208603
],
[
-0.09158876166624805,
0.2845189946970902,
3.4826897571565767
]
] |
[{"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
] |
[
[
1.2125945,
0.14753571,
-0.06079469
],
[
0.14753571,
1.2081225,
-0.05981751
],
[
-0.06113151,
-0.06014895,
1.3762138
]
] | -20.812188 | -20.812187 |
[
0,
0,
0,
0
] |
[
[
0.00242736,
-0.00246736,
-2e-8
],
[
0.00047667,
-0.00048452,
0
],
[
-0.00114814,
0.00116706,
1e-8
],
[
-0.00175588,
0.00178482,
1e-8
]
] | 0.000183 |
[
2.655,
2.678,
3.323,
11.256
] | 2.847971 |
pbe
| true |
452cd8dc8f69f827d3bda48363d81dac_5_Tc1Te1As2
| 1 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
Fe2NiTl
|
Tl Fe2 Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55615433,
0.01006968,
-0.00108171
],
[
1.09409962,
4.4228486,
0.00108169
],
[
-2.8242074,
-2.21762657,
2.8043947
]
] |
agm004274556
|
[
[
2.825737707119093,
2.2150494066868154,
2.804394680001093
],
[
2.27925453475165,
0.0050141056215597946,
1.40165648999746
],
[
2.825026456982229,
2.2163802783837987,
-9.999644200056497e-9
],
[
0.5472013761470276,
2.210598769307826,
1.402738190001091
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Fe",
"Ni",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.05852323,
0.03503443,
-0.01956545
],
[
0.03503443,
0.0413543,
0.02493839
],
[
-0.01956545,
0.02493839,
0.01392603
]
] | -23.644678 | -23.644678 |
[
2.383,
2.645,
0.344,
-0.068
] |
[
[
0.00058863,
0.00046181,
0
],
[
-0.00198402,
-0.00155657,
0
],
[
0.00033077,
0.00025951,
0
],
[
0.00106462,
0.00083525,
0
]
] | 5.208454 |
[
12.67,
12.611,
14.502,
11.513
] | 3.258179 |
pbe
| true |
76d29c6e07626e688e217ef5117a1505_119_Tl1Fe2Ni1
| 44 |
[
"Ba",
"Ir",
"Pt"
] | 4 |
A2BC
|
BaIr2Pt
|
Ba Ir2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.07929883,
0.01534163,
-0.00335804
],
[
5.36558839,
2.85807117,
-0.00335804
],
[
2.78380934,
0.69891763,
5.29037879
]
] |
agm004274557
|
[
[
2.896768710121897,
0.727277795168838,
4.589642654958322
],
[
7.001388909878103,
1.7578050498311621,
3.342567490041678
],
[
3.55717414,
0.8930826075,
1.3209156775
],
[
10.67152242,
2.6792478225,
3.9627470325000003
]
] |
[{"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",
"Ir",
"Ba",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.7119312,
-0.00845734,
-0.12093988
],
[
-0.00845734,
3.7434938,
-0.03036379
],
[
-0.12093979,
-0.03036377,
3.3229907
]
] | -24.502201 | -24.502201 |
[
0,
0,
0,
0
] |
[
[
-0.00160099,
-0.00040195,
0.00905382
],
[
0.00160099,
0.00040195,
-0.00905382
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00021 |
[
8.123,
8.123,
8.127,
8.734
] | 4.740985 |
pbe
| true |
48eeb9975ca5caeae8f3c50178b41185_12_Ba1Ir2Pt1
| 12 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.59391144,
0.00127805,
0.00074841
],
[
9.19218954,
2.74714211,
0.00074841
],
[
9.19218954,
1.34482397,
2.39546212
]
] |
agm004274558
|
[
[
6.99457263,
1.0233110324999999,
0.5992397349999999
],
[
20.983717889999998,
3.0699330975000003,
1.797719205
],
[
0.11582984296989478,
0.016945989765758698,
0.0099233860420106
],
[
13.873315417030105,
2.0296760752342413,
1.1885560839579894
]
] |
[{"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
] |
[
[
10.078675,
-0.17335476,
-0.10151465
],
[
-0.17335476,
11.2382345,
-0.01485167
],
[
-0.10151465,
-0.01485167,
11.254899
]
] | -44.850608 | -44.85061 |
[
0,
-0.001,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0148749,
-0.00217621,
-0.00127436
],
[
0.0148749,
0.00217621,
0.00127436
]
] | -0.001015 |
[
10.67,
12.758,
10.144,
10.144
] | 4.660722 |
pbe
| true |
910b9f9e06eb363b84f6307ac62c0722_166_Mo1Ru1W2
| 166 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
Ag2ReTa
|
Ta Re Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.325958,
0,
0
],
[
0,
3.325958,
0
],
[
0,
0,
6.26849135
]
] |
agm004274559
|
[
[
0,
0,
3.293274291673652
],
[
0,
0,
0.0365142755383175
],
[
1.662979,
1.662979,
1.5363471150529535
],
[
1.662979,
1.662979,
4.536601280050164
]
] |
[{"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
] |
[
[
7.297221,
0,
0
],
[
0,
7.297221,
0
],
[
0,
0,
7.5952353
]
] | -28.797463 | -28.797462 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00881585
],
[
0,
0,
-0.00181463
],
[
0,
0,
0.00372188
],
[
0,
0,
0.0069086
]
] | -0.000001 |
[
11.282,
9.562,
9.553,
8.835
] | 1.412751 |
pbe
| true |
f656a673f0aae0bfd0277e4cda16bcfc_99_Ta1Re1Ag2
| 99 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.40789326,
0,
0
],
[
0,
2.74422771,
0.00033718
],
[
0,
0.93566905,
5.1293092
]
] |
agm004274561
|
[
[
0,
2.726646970465378,
0.0078369793641866
],
[
2.20394663,
0.8353545872127047,
1.2641088499041022
],
[
0,
1.9035749373720698,
2.585238584116096
],
[
2.20394663,
2.798496354949848,
3.837622336615615
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.20351,
0,
0
],
[
0,
11.256395,
-0.10205667
],
[
0,
-0.10205677,
11.645067
]
] | -43.453403 | -43.453403 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00200161,
-0.00053758
],
[
0,
0.003971,
0.00527076
],
[
0,
-0.00014166,
-0.00698265
],
[
0,
-0.00182773,
0.00224947
]
] | 0.000001 |
[
10.755,
10.725,
12.722,
10.13
] | 4.173873 |
pbe
| true |
80214696fc7d27614a069391344d4432_6_Mo2Ru1W1
| 6 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.84622414,
-0.00484647,
0
],
[
-1.63204715,
4.56314957,
0
],
[
0,
0,
2.81691589
]
] |
agm004274562
|
[
[
0,
0,
0
],
[
1.6070884950000002,
2.27915155,
0
],
[
2.42311207,
-0.002423235,
1.408457945
],
[
-0.816023575,
2.281574785,
1.408457945
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.680467,
0.33723345,
0
],
[
0.33723345,
10.920935,
0
],
[
0,
0,
11.159
]
] | -42.925418 | -42.92542 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000038 |
[
10.722,
10.722,
12.744,
10.152
] | 5.216491 |
pbe
| true |
80214696fc7d27614a069391344d4432_65_Mo2Ru1W1
| 65 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.73441277,
0.02248176,
0
],
[
-0.87783155,
2.5897742,
0
],
[
0,
0,
8.74777542
]
] |
agm004274563
|
[
[
0,
0,
0.050974599538653
],
[
0,
0,
4.3229131104613465
],
[
0.92829061,
1.3061279799999999,
2.186943855
],
[
0.92829061,
1.3061279799999999,
6.560831565
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.49454,
0.12959822,
0
],
[
0.12959822,
11.584781,
0
],
[
0,
0,
11.164938
]
] | -43.419021 | -43.41902 |
[
0,
0,
0.412,
-0.005
] |
[
[
0,
0,
0.00347226
],
[
0,
0,
-0.00347226
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.410907 |
[
10.708,
10.708,
12.725,
10.157
] | 4.309567 |
pbe
| true |
d5af09903e49c71063cecb9376356d85_65_Mo2Ru1W1
| 65 |
[
"Co",
"Cr",
"Cu"
] | 4 |
A2BC
|
CoCr2Cu
|
Cr2 Co Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.33619399,
-0.23753925,
-0.31435717
],
[
1.49834244,
4.07602422,
0.31435719
],
[
-2.74290953,
-2.18426933,
2.58132501
]
] |
agm004274564
|
[
[
0.835781870234168,
1.905124550369974,
1.4478411049980506
],
[
3.091488329759788,
1.6541244759819627,
2.581325029999525
],
[
2.2558750192830823,
-0.2508891805572282,
1.1334839250020523
],
[
2.9173767957229626,
1.9193139192052917,
1.0000372183972909e-8
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Co",
"Cr",
"Cr",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.38273197,
-0.0145599,
-0.18721628
],
[
-0.0145599,
0.39528438,
0.2845707
],
[
-0.18721628,
0.2845707,
0.57407516
]
] | -29.505749 | -29.505749 |
[
1.106,
-1.424,
2.082,
0.085
] |
[
[
0.00129963,
0.00085501,
0
],
[
0.00117711,
0.00077441,
0
],
[
-0.00031131,
-0.00020481,
0
],
[
-0.00216543,
-0.00142461,
0
]
] | 1.867019 |
[
8.281,
10.842,
10.852,
15.405
] | 4.092855 |
pbe
| true |
1f0cb98cfcf83a1839990269ba8ed8d5_119_Cr2Co1Cu1
| 44 |
[
"Co",
"Cr",
"Cu"
] | 4 |
A2BC
|
CoCr2Cu
|
Cr2 Co Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.56620829,
-0.00689385,
-0.00403757
],
[
8.20144909,
2.47309622,
-0.00403757
],
[
8.20144909,
1.20627663,
2.15896223
]
] |
agm004274566
|
[
[
18.654824942026075,
2.74376870195896,
1.6069626753453417
],
[
0.1038599971262238,
0.01527582329966,
0.0089467008863386
],
[
6.261871373493397,
0.92100176462004,
0.5394097026527485
],
[
12.433103392354306,
1.82867221012134,
1.0710115561155715
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Co",
"Cr",
"Cr",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.14537494,
0.01491306,
0.00873424
],
[
0.01491306,
0.04617481,
0.00128464
],
[
0.00873424,
0.00128464,
0.04473377
]
] | -29.508587 | -29.508587 |
[
0.253,
-0.065,
0.015,
-0.002
] |
[
[
0.00253686,
0.00037312,
0.00021853
],
[
0.00486102,
0.00071496,
0.00041874
],
[
0.00019663,
0.00002892,
0.00001694
],
[
-0.00759451,
-0.00111701,
-0.00065421
]
] | 0.190735 |
[
8.345,
11.038,
10.935,
15.376
] | 4.000951 |
pbe
| true |
bd2e6bafef8445a7e4927330192ec57e_160_Cr2Co1Cu1
| 160 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.210087,
-0.00273431,
0.00247672
],
[
2.35645333,
4.64673452,
-0.00247672
],
[
-3.30645863,
-3.09887864,
2.5708564
]
] |
agm004274567
|
[
[
0.0768120368216082,
0.0471437538918234,
1.2873582584393974e-22
],
[
0.39999949817839164,
-0.8240222888918236,
2.5708564
],
[
2.8434492674999996,
-0.3898064225000002,
1.28666656
],
[
1.4166324325000001,
1.9349279924999998,
1.2841898399999998
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.218024,
0.12590899,
0.10726154
],
[
0.12590899,
11.090157,
-0.17477232
],
[
0.10726154,
-0.17477232,
10.8678665
]
] | -43.430815 | -43.430817 |
[
0,
0,
0,
0
] |
[
[
-0.01252178,
-0.0076853,
0
],
[
0.01252178,
0.0076853,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 |
[
10.74,
10.74,
12.714,
10.131
] | 3.781361 |
pbe
| true |
80214696fc7d27614a069391344d4432_71_Mo2Ru1W1
| 71 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.03213532,
-0.06850697,
0
],
[
-0.17319447,
3.02795996,
0
],
[
0,
0,
10.13619338
]
] |
agm004274568
|
[
[
0,
0,
5.435146801523685
],
[
1.429470425,
1.479726495,
7.4783991426350775
],
[
0,
0,
9.773953094958992
],
[
1.429470425,
1.479726495,
2.6529845122441778
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.726725,
-0.25015488,
0
],
[
-0.25015488,
5.7094345,
0
],
[
0,
0,
5.955235
]
] | -14.430516 | -14.430516 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00048981
],
[
0,
0,
-0.00246853
],
[
0,
0,
0.00352243
],
[
0,
0,
-0.00056409
]
] | -0.000001 |
[
10.349,
10.331,
11.314,
11.256
] | 2.105137 |
pbe
| true |
9e3d5e531f4d1caa3c5d7eb5155fd314_35_Tl2Cd1Mo1
| 35 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.17233216,
0,
0
],
[
2.58616608,
4.47937105,
0
],
[
2.58616608,
1.49312368,
4.22319153
]
] |
agm004274569
|
[
[
5.17233216,
2.986247365,
2.111595765
],
[
7.75849824,
4.4793710475,
3.1673936475
],
[
0,
0,
0
],
[
2.58616608,
1.4931236825,
1.0557978825
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.6179585,
0,
0
],
[
0,
5.6179585,
0
],
[
0,
0,
5.6179585
]
] | -13.218056 | -13.218056 |
[
0.006,
3.019,
0.017,
0.03
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.681853 |
[
10.294,
10.221,
11.263,
11.25
] | 1.542603 |
pbe
| true |
d882fd3b77d0a217f62c17467c5e7c1f_216_Tl2Cd1Mo1
| 216 |
[
"K",
"Mn"
] | 3 |
A2B
|
KMn2
|
K Mn2
| 2 |
[
1,
1,
1
] | 3 |
[
[
5.38274655,
0,
0
],
[
-2.69137328,
4.66159526,
0
],
[
0,
0,
2.8702525
]
] |
agm004274570
|
[
[
0,
0,
0
],
[
-3.0247066304816996e-8,
3.1077301888719844,
1.101329460544325
],
[
2.6913733002470663,
1.5538650711280158,
1.7689230394556748
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"K",
"Mn",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
2.300607,
0,
0
],
[
0,
2.300607,
0
],
[
0,
0,
1.5496722
]
] | -15.784831 | -15.784831 |
[
-0.009,
3.958,
3.958
] |
[
[
0,
0,
0
],
[
0,
0,
0.00115635
],
[
0,
0,
-0.00115635
]
] | 8.284296 |
[
7.629,
11.33,
11.33
] | 2.427135 |
pbe
| true |
35fdb49d21898722947cebab7ec02d9e_164_K1Mn2
| 164 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4566609,
0,
0
],
[
0,
4.539046,
0
],
[
0,
0,
4.732302
]
] |
agm004274571
|
[
[
0,
2.269523,
2.366151
],
[
0,
0,
0
],
[
1.72833045,
2.269523,
0
],
[
1.72833045,
0,
2.366151
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.359696,
0,
0
],
[
0,
6.199076,
0
],
[
0,
0,
6.153483
]
] | -22.197103 | -22.197104 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000024 |
[
10.452,
10.449,
10.422,
11.429
] | 3.041369 |
pbe
| true |
b18471d14de353a7a3dc83c1d4ec3a6e_47_Tl1Cd1Mo2
| 47 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.90246958,
0.02118483,
0
],
[
1.74071722,
4.58307324,
0
],
[
-3.32159399,
-2.30212945,
2.77522436
]
] |
agm004274572
|
[
[
0,
0,
0
],
[
3.3215934000000003,
2.302129035,
0
],
[
0.8703583149999998,
2.2915364125,
1.38761218
],
[
2.4512344949999996,
0.010592207500000006,
1.38761218
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.491906,
-0.5232219,
-0.00000239
],
[
-0.5232219,
10.884195,
-0.00000166
],
[
-0.00000239,
-0.00000166,
11.246821
]
] | -42.966424 | -42.966423 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000018 |
[
10.724,
10.724,
12.781,
10.1
] | 4.344942 |
pbe
| true |
c790ff997c8b60987f6aa9ea06296bbd_139_Mo2Ru1W1
| 139 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.74745194,
0,
0
],
[
0,
3.98598076,
0
],
[
0,
0,
5.69364711
]
] |
agm004274573
|
[
[
0,
0,
0.0087649711705473
],
[
1.37372597,
1.99299038,
1.4616922167334896
],
[
0,
0,
2.8513109460332755
],
[
1.37372597,
1.99299038,
4.218702474126217
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.050396,
0,
0
],
[
0,
10.159887,
0
],
[
0,
0,
9.775416
]
] | -42.995511 | -42.99551 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00013196
],
[
0,
0,
-0.00996135
],
[
0,
0,
-0.00082958
],
[
0,
0,
0.01092289
]
] | 0.000001 |
[
10.731,
10.706,
12.77,
10.11
] | 3.681134 |
pbe
| true |
80214696fc7d27614a069391344d4432_25_Mo2Ru1W1
| 25 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.4264008,
0,
0
],
[
0,
2.74502233,
0.00204712
],
[
0,
0.99401171,
5.10727804
]
] |
agm004274574
|
[
[
0,
3.6708106971433834,
5.1041049858696885
],
[
0,
1.937740362856616,
2.5598827541303106
],
[
2.2132004,
0.93475851,
1.27733129
],
[
2.2132004,
2.80427553,
3.83199387
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.272618,
0,
0
],
[
0,
11.288619,
-0.05304168
],
[
0,
-0.05304187,
12.027422
]
] | -43.437611 | -43.43761 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00186231,
0.00143496
],
[
0,
0.00186231,
-0.00143496
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 |
[
10.73,
10.73,
12.716,
10.148
] | 3.731395 |
pbe
| true |
80214696fc7d27614a069391344d4432_10_Mo2Ru1W1
| 10 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.56629041,
-0.00235042,
-0.0013763
],
[
9.16636087,
2.73710541,
-0.0013763
],
[
9.16636087,
1.3381849,
2.3876786
]
] |
agm004274575
|
[
[
27.779174175230647,
4.055444902537696,
2.37468174116108
],
[
14.069344049769356,
2.053964932462304,
1.2027072588389203
],
[
6.974753037499999,
1.0182349725,
0.5962315
],
[
20.9242591125,
3.0547049174999996,
1.7886945
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.5058775,
-0.157506,
-0.09222826
],
[
-0.157506,
10.561775,
-0.01346428
],
[
-0.09222826,
-0.01346428,
10.576885
]
] | -42.807164 | -42.807163 |
[
0,
0,
0.001,
0
] |
[
[
0.00967013,
0.00141173,
0.00082664
],
[
-0.00967013,
-0.00141173,
-0.00082664
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001735 |
[
10.721,
10.721,
12.74,
10.119
] | 5.313052 |
pbe
| true |
d5af09903e49c71063cecb9376356d85_166_Mo2Ru1W1
| 166 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87102376,
0.02327343,
-1e-8
],
[
1.64956361,
4.58326893,
-1e-8
],
[
-3.26029265,
-2.30327045,
2.79156784
]
] |
agm004274576
|
[
[
0,
0,
0
],
[
0.8247823225000002,
2.2916348300000005,
1.39578391
],
[
3.2602936849999997,
2.30327118,
-1e-8
],
[
2.4355123975,
0.011637080000000077,
1.39578391
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.708568,
-0.05214011,
0.00000399
],
[
-0.05214011,
10.745537,
0.00000282
],
[
0.00000399,
0.00000282,
10.782386
]
] | -42.968146 | -42.968147 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
10.736,
10.727,
12.777,
10.099
] | 3.985345 |
pbe
| true |
c790ff997c8b60987f6aa9ea06296bbd_119_Mo2Ru1W1
| 119 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.16572695,
0.04674353,
0.00450031
],
[
4.88117917,
5.24632421,
-0.00450029
],
[
-5.65011118,
-3.49625451,
2.68370949
]
] |
agm004274577
|
[
[
2.76768022648721,
2.2599982060228587,
1.3396046052331216
],
[
-4.698141287399727,
-3.0779860286337843,
2.683709491580439
],
[
3.5632882500300083,
-0.4921072509064124,
1.3441049046575948
],
[
5.13730975135157,
2.257187716448015,
8.528845000287078e-9
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.8711557,
0.05021534,
-0.03635003
],
[
0.05021534,
2.7789297,
0.08272905
],
[
-0.03635003,
0.08272905,
2.819042
]
] | -22.112499 | -22.1125 |
[
0,
0,
0,
0
] |
[
[
0.00033536,
0.00014735,
0
],
[
0.00132793,
0.00058346,
0
],
[
-0.00207978,
-0.0009138,
0
],
[
0.00041649,
0.00018299,
0
]
] | 0.000004 |
[
11.209,
2.361,
2.388,
3.349
] | 3.161766 |
pbe
| true |
bd4fd5c5dff0752b66e55873fd556974_44_Re1Sb2Te1
| 44 |
[
"Co",
"Cr",
"Cu"
] | 4 |
A2BC
|
CoCrCu2
|
Cr Co Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.60676085,
-0.12756632,
-0.37437294
],
[
2.16350204,
4.06912608,
0.37437355
],
[
-3.19903902,
-2.2904199,
2.42874616
]
] |
agm004274578
|
[
[
2.3964266375,
-0.22360316999999985,
1.0271867625000002
],
[
1.1747973002026288,
1.8747430694155982,
1.4015600075000063
],
[
6.770031888630193,
3.9414252739809887,
6.099791868034365e-7
],
[
0.18632342636980725,
-0.31950553398098847,
2.4287464650208133
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Co",
"Cr",
"Cu",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-4.861521,
0.24340118,
0.24794199
],
[
0.24340118,
-5.137899,
-0.42588973
],
[
0.24794199,
-0.42588973,
-5.588948
]
] | -23.91199 | -23.91199 |
[
-0.555,
2.385,
0.055,
0.055
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00371858,
0.00216491,
0
],
[
-0.00371858,
-0.00216491,
0
]
] | 2.037932 |
[
8.256,
10.731,
15.376,
15.376
] | 5.418813 |
pbe
| true |
891d3ac030adc66b29d574d8ba2f09e0_139_Cr1Co1Cu2
| 71 |
[
"Ag",
"Re",
"Ta"
] | 3 |
ABC
|
AgReTa
|
Ta Re Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.29051845,
0.01439344,
-0.01077828
],
[
6.59869562,
2.6971622,
0.02220391
],
[
0.69182368,
-0.72336735,
2.58361678
]
] |
agm004274579
|
[
[
5.009507258981949,
0.40040865046054086,
1.742093784758992
],
[
13.88471943475488,
2.7103858082772962,
0.0123016411399555
],
[
9.576025126263174,
1.5889494712621637,
0.8520726141010525
]
] |
[{"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
] |
[
[
9.004791,
-0.02150104,
0.01610375
],
[
-0.02150104,
9.096739,
0.02411961
],
[
0.01610375,
0.02411961,
9.110887
]
] | -26.294139 | -26.294138 |
[
0,
0,
0
] |
[
[
0.01455247,
0.00378761,
-0.0028363
],
[
-0.00337681,
-0.00087889,
0.00065815
],
[
-0.01117565,
-0.00290872,
0.00217815
]
] | 0.000001 |
[
11.195,
9.571,
8.977
] | 2.280706 |
pbe
| true |
67b922efd59fa48bb39a55a54b319400_42_Ta1Re1Ag1
| 42 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.86097485,
0,
0
],
[
0,
3.99066083,
0
],
[
0,
0,
5.7403572
]
] |
agm004274580
|
[
[
0,
0,
0.177743674094364
],
[
1.430487425,
1.995330415,
1.330467443990676
],
[
1.430487425,
1.995330415,
4.313078689234896
],
[
0,
0,
2.7892460500836362
]
] |
[{"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
] |
[
[
9.935873,
0,
0
],
[
0,
10.19395,
0
],
[
0,
0,
10.378755
]
] | -38.579583 | -38.579582 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02038061
],
[
0,
0,
0.01304794
],
[
0,
0,
0.00288179
],
[
0,
0,
0.00445089
]
] | 0.000005 |
[
11.282,
11.336,
9.625,
8.86
] | 2.660821 |
pbe
| true |
917f9418a038db6a7615063b891d70f7_25_Ta1Re2Ag1
| 25 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.94885223,
0.00800908,
0.00468626
],
[
9.55746095,
2.76308976,
0.00468626
],
[
9.55746095,
1.35774857,
2.40649242
]
] |
agm004274581
|
[
[
29.053666330633067,
4.12741147944775,
2.415024750491167
],
[
14.541994864366933,
2.06585963555225,
1.2087726595088333
],
[
21.7978305975,
3.0966355575,
1.8118987050000002
],
[
7.2659435325,
1.0322118525000001,
0.603966235
]
] |
[{"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
] |
[
[
10.220848,
-0.08941974,
-0.05232114
],
[
-0.08941974,
10.837588,
-0.00743283
],
[
-0.05232114,
-0.00743283,
10.8459425
]
] | -37.986007 | -37.986008 |
[
0,
0,
0,
0
] |
[
[
-0.0076211,
-0.00108267,
-0.00063349
],
[
0.0076211,
0.00108267,
0.00063349
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013 |
[
11.185,
11.185,
9.587,
9.03
] | 4.679089 |
pbe
| true |
37655bb4756ec2964042205e523bfb82_166_Ta1Re2Ag1
| 166 |
[
"Ba",
"Ir",
"Ru"
] | 3 |
ABC
|
BaIrRu
|
Ba Ir Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.21339742,
0,
0
],
[
-2.10669871,
3.6489092,
0
],
[
0,
0,
5.16912161
]
] |
agm004274582
|
[
[
0,
0,
5.168906884688321
],
[
2.106698731066987,
1.216303054503636,
2.5844116758415514
],
[
-2.106698709777788e-8,
2.432606145496364,
2.584924659470128
]
] |
[{"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
] |
[
[
3.0634274,
0,
0
],
[
0,
3.0634274,
0
],
[
0,
0,
2.9551122
]
] | -19.512221 | -19.51222 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000024 |
[
7.94,
8.244,
12.698
] | 2.95982 |
pbe
| true |
3f7eaa97fe7c073a4aec2a64d0d705ff_187_Ba1Ir1Ru1
| 156 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.7385798,
0,
0
],
[
0,
4.01142803,
0
],
[
0,
0,
5.67614839
]
] |
agm004274583
|
[
[
0,
0,
0.0484105073426964
],
[
0,
0,
2.7896636876573035
],
[
1.3692899,
2.005714015,
1.4190370975
],
[
1.3692899,
2.005714015,
4.257111292499999
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.8455105,
0,
0
],
[
0,
9.9814005,
0
],
[
0,
0,
10.181197
]
] | -42.990742 | -42.99074 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00791204
],
[
0,
0,
0.00791204
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
10.719,
10.719,
12.757,
10.123
] | 3.181534 |
pbe
| true |
80214696fc7d27614a069391344d4432_47_Mo2Ru1W1
| 47 |
[
"Ba",
"Ir",
"Ru"
] | 4 |
A2BC
|
BaIrRu2
|
Ba Ir Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.88097098,
0,
0
],
[
0,
3.68398583,
0
],
[
0,
0,
7.53104648
]
] |
agm004274584
|
[
[
0,
0,
3.795499817408992
],
[
1.44048549,
1.841992915,
6.212495875499104
],
[
0,
0,
0.019191139813589598
],
[
1.44048549,
1.841992915,
1.2693828872783135
]
] |
[{"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",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.3766036,
0,
0
],
[
0,
5.8283896,
0
],
[
0,
0,
5.220063
]
] | -27.163783 | -27.163782 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00080918
],
[
0,
0,
-0.01576688
],
[
0,
0,
0.001319
],
[
0,
0,
0.01525706
]
] | 0.00001 |
[
8.252,
8.152,
12.608,
12.621
] | 4.92343 |
pbe
| true |
bd46236e9f134b87bf59f1514f3dcd40_25_Ba1Ir1Ru2
| 25 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12276202,
0,
0
],
[
0,
4.43408566,
0
],
[
0,
0,
4.48195115
]
] |
agm004274585
|
[
[
0,
0,
0
],
[
1.56138101,
2.21704283,
0
],
[
1.56138101,
0,
2.240975575
],
[
0,
2.21704283,
2.240975575
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.39633,
0,
0
],
[
0,
11.423497,
0
],
[
0,
0,
11.316968
]
] | -43.30937 | -43.309372 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000071 |
[
10.675,
10.795,
12.763,
10.064
] | 5.260617 |
pbe
| true |
80214696fc7d27614a069391344d4432_47_Mo2Ru1W1
| 47 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.55055308,
-0.00293782,
-0.00172106
],
[
10.0948827,
3.06716844,
-0.00172106
],
[
10.0948827,
1.49829962,
2.6763078
]
] |
agm004274586
|
[
[
30.459931116692964,
4.520914671676122,
2.648486044474211
],
[
7.973511417250068,
1.183442096862384,
0.693295517745588
],
[
16.104346558626634,
2.390234447862947,
1.4002703076542504
],
[
22.313007107430334,
3.3117343835985475,
1.9401123301259504
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.10902,
0.15659733,
0.09173937
],
[
0.15659733,
7.0771785,
0.01361611
],
[
0.09173937,
0.01361611,
7.0619125
]
] | -30.301542 | -30.301542 |
[
0,
0,
0,
0
] |
[
[
0.04471223,
0.00663627,
0.00388772
],
[
-0.03961373,
-0.00587954,
-0.00344441
],
[
-0.00096756,
-0.00014361,
-0.00008413
],
[
-0.00413094,
-0.00061312,
-0.00035918
]
] | 0.000007 |
[
11.175,
11.186,
2.461,
3.416
] | 3.500142 |
pbe
| true |
64957ce80baf1afa1f2f6e68589fc626_160_Re2Sb1Te1
| 160 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.10778576,
0.00894108,
0
],
[
-0.00786505,
5.10778753,
0
],
[
0,
0,
3.4278129
]
] |
agm004274587
|
[
[
2.55389288,
0.00447054,
1.71390645
],
[
-0.003932525,
2.553893765,
1.71390645
],
[
0,
0,
0
],
[
2.5499603549999996,
2.558364305,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.1158721,
-0.10983746,
0
],
[
-0.10983746,
3.1151493,
0
],
[
0,
0,
3.1413963
]
] | -19.252394 | -19.252394 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000259 |
[
10.923,
2.348,
3.335,
3.335
] | 4.239164 |
pbe
| true |
f51e98d796a2c29630f09d34786535a3_123_Re1Sb1Te2
| 65 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.13483845,
0.01018612,
0
],
[
-1.33635656,
2.83574805,
0
],
[
0,
0,
10.7634508
]
] |
agm004274588
|
[
[
0.8992409450000001,
1.422967085,
8.069046817052293
],
[
0,
0,
10.241348199678907
],
[
0.8992409450000001,
1.422967085,
2.701272786710236
],
[
0,
0,
5.896959196558563
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.9980693,
0.23838128,
0
],
[
0.23838128,
3.2246416,
0
],
[
0,
0,
3.322229
]
] | -21.315551 | -21.31555 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00113985
],
[
0,
0,
-0.0009421
],
[
0,
0,
0.00042345
],
[
0,
0,
-0.00062121
]
] | 0.000133 |
[
11.09,
2.406,
2.341,
3.332
] | 4.030658 |
pbe
| true |
61e8d940fe76f4136368013b1bc12e16_35_Re1Sb2Te1
| 35 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.8417206,
-0.00522918,
-0.00306624
],
[
9.3893758,
2.94942601,
-0.00306624
],
[
9.3893758,
1.43747241,
2.57542157
]
] |
agm004274589
|
[
[
21.46535415,
3.2862519299999997,
1.9269668175
],
[
0.007956777476322,
0.0012181478654123999,
0.0007142880599108999
],
[
14.30227932252368,
2.1896164721345874,
1.2839302569400892
],
[
7.15511805,
1.09541731,
0.6423222725
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.9695582,
0.06380505,
0.03741351
],
[
0.06380505,
5.5625606,
0.00572784
],
[
0.03741351,
0.00572784,
5.556151
]
] | -21.995633 | -21.995632 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00479113,
-0.0007335,
-0.0004301
],
[
0.00479113,
0.0007335,
0.0004301
],
[
0,
0,
0
]
] | -0.000119 |
[
10.416,
10.39,
10.39,
11.472
] | 4.4167 |
pbe
| true |
c6858ede981462ee557bf60429292989_166_Tl1Cd1Mo2
| 166 |
[
"Cd",
"Mo",
"Tl"
] | 3 |
ABC
|
CdMoTl
|
Tl Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.70544835,
0,
0
],
[
2.35272418,
4.07503781,
0
],
[
2.35272418,
1.35834594,
3.84198249
]
] |
agm004274590
|
[
[
0,
0,
0
],
[
4.705448355,
2.7166918750000004,
1.920991245
],
[
7.0581725325,
4.0750378125,
2.8814868675
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.0671954,
0,
0
],
[
0,
5.0671954,
0
],
[
0,
0,
5.0671954
]
] | -10.889522 | -10.889522 |
[
-0.04,
2.613,
-0.044
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.893684 |
[
10.309,
10.278,
11.443
] | 1.079062 |
pbe
| true |
016fb7e9155db2da6659c0aeb26bc71c_216_Tl1Cd1Mo1
| 216 |
[
"Co",
"Cr",
"Se"
] | 4 |
A2BC
|
Co2CrSe
|
Cr Co2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.87598252,
0.00359731,
0.00212134
],
[
7.38753081,
2.73047653,
0.00212134
],
[
7.38753081,
1.32329001,
2.3883907
]
] |
agm004274591
|
[
[
22.59275779368763,
4.046923319620264,
2.386476584007583
],
[
11.383808416312371,
2.0391224553797356,
1.2024734859924173
],
[
5.662761035,
1.0143409625,
0.598158345
],
[
16.988283105,
3.0430228875000003,
1.794475035
]
] |
[{"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",
"Co",
"Cr",
"Se"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.2513216,
0.07993191,
0.04713596
],
[
0.07993191,
2.8194034,
0.00844322
],
[
0.04713596,
0.00844322,
2.8100646
]
] | -25.798537 | -25.798536 |
[
0.977,
0.977,
1.242,
-0.022
] |
[
[
0.00763844,
0.00136823,
0.00080685
],
[
-0.00763844,
-0.00136823,
-0.00080685
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.184672 |
[
8.214,
8.214,
10.767,
3.836
] | 4.160173 |
pbe
| true |
ca1fd7a5b19eda15b32af10f021ea44f_166_Cr1Co2Se1
| 166 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14346996,
0.00062456,
0.00063809
],
[
4.03636841,
3.18794819,
0.00063809
],
[
2.10592573,
0.73148319,
6.12640332
]
] |
agm004274592
|
[
[
9.106382055754004,
3.1630580576876897,
5.294343721103086
],
[
2.5053414589232097,
0.8702183235918308,
5.438748475864013
],
[
2.480557011102167,
0.8616095605581281,
1.4223008107081028
],
[
4.942291354220621,
1.7166811581623516,
3.1625295623247967
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.0611057,
0.02153968,
-0.04924264
],
[
0.02153968,
3.006575,
-0.0171042
],
[
-0.04924273,
-0.01710423,
2.8511086
]
] | -22.755818 | -22.755817 |
[
0,
0,
0,
0
] |
[
[
0.00011062,
0.00003842,
-0.00206075
],
[
0.00014429,
0.00005012,
0.00076095
],
[
0.00075691,
0.00026291,
-0.00356122
],
[
-0.00101181,
-0.00035145,
0.00486102
]
] | 0.000001 |
[
11.244,
2.418,
2.381,
3.336
] | 2.595425 |
pbe
| true |
a09e32997decc0b74bd7285adb165f6e_8_Re1Sb2Te1
| 8 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.20317109,
0,
0
],
[
0,
4.42421636,
0
],
[
0,
0,
6.22355294
]
] |
agm004274593
|
[
[
0,
0,
3.204912064218159
],
[
1.601585545,
2.21210818,
4.657605327440961
],
[
0,
0,
6.050538292739059
],
[
1.601585545,
2.21210818,
1.6458266033662927
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.1399183,
0,
0
],
[
0,
6.1517963,
0
],
[
0,
0,
6.004033
]
] | -13.901876 | -13.901876 |
[
-0.004,
0.565,
0,
0.003
] |
[
[
0,
0,
-0.00108962
],
[
0,
0,
-0.003089
],
[
0,
0,
-0.00334472
],
[
0,
0,
0.00752335
]
] | 0.639029 |
[
10.342,
10.275,
11.322,
11.285
] | 3.108396 |
pbe
| true |
1a1f23154f968464104aa05e33d8601e_25_Tl2Cd1Mo1
| 25 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.93993967,
-0.02014488,
-0.02854726
],
[
2.74499028,
5.26766726,
0.02854729
],
[
-3.80002268,
-3.52152788,
2.90564519
]
] |
agm004274594
|
[
[
3.2411909825,
-0.4589557850000001,
1.4385489725
],
[
1.6437162875,
2.1849502849999998,
1.4670962475
],
[
0.1766803959997335,
0.10675207945872539,
6.102998999624562e-10
],
[
0.3657618990002667,
-1.0045187694587252,
2.9056452043897
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.8051033,
-0.281737,
0.10970714
],
[
-0.281737,
6.101165,
-0.1815621
],
[
0.10970714,
-0.1815621,
6.1138062
]
] | -13.696459 | -13.696459 |
[
-0.014,
1.643,
-0.01,
-0.01
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.0009715,
-0.00058699,
0
],
[
0.0009715,
0.00058699,
0
]
] | 1.805853 |
[
10.301,
10.293,
11.298,
11.298
] | 2.20422 |
pbe
| true |
1a1f23154f968464104aa05e33d8601e_71_Tl2Cd1Mo1
| 71 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.73914398,
-0.01539164,
-0.13088113
],
[
2.74128545,
5.04215861,
0.13088112
],
[
-4.16283981,
-2.64392049,
2.93863723
]
] |
agm004274595
|
[
[
4.235143757418037,
2.510377679422619,
-4.994020416812324e-9
],
[
1.402915411070559,
2.452008455428553,
1.5347591725075642
],
[
-4.155244228576726,
-2.63941821589565,
2.9386372299910435
],
[
2.91214958508813,
-0.07065844395552157,
1.4038780474954127
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.291194,
0.02370523,
-0.13178672
],
[
0.02370523,
6.265253,
0.22232847
],
[
-0.13178672,
0.22232847,
6.3010173
]
] | -14.020652 | -14.020652 |
[
0,
0,
0,
0
] |
[
[
-0.00064078,
-0.00037982,
0
],
[
0.00351918,
0.00208599,
0
],
[
-0.00109128,
-0.00064686,
0
],
[
-0.00178711,
-0.00105931,
0
]
] | 0.000013 |
[
10.344,
10.303,
11.315,
11.345
] | 1.469462 |
pbe
| true |
d882fd3b77d0a217f62c17467c5e7c1f_44_Tl2Cd1Mo1
| 44 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07437009,
0.05479373,
0
],
[
-0.89004387,
2.9432254,
0
],
[
0,
0,
10.05476479
]
] |
agm004274596
|
[
[
1.09216311,
1.4990095650000002,
2.5136911975
],
[
1.09216311,
1.4990095650000002,
7.5410735925
],
[
0,
0,
9.824733690992042
],
[
0,
0,
5.257413494007959
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.181146,
-0.8240286,
0
],
[
-0.8240286,
3.650534,
0
],
[
0,
0,
10.677924
]
] | -13.999669 | -13.999669 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.03615487
],
[
0,
0,
0.03615487
]
] | -0.000025 |
[
10.279,
10.319,
11.318,
11.318
] | 3.010116 |
pbe
| true |
4f7acd0b09629fb99800a0b31b24f325_65_Tl2Cd1Mo1
| 65 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.86059147,
-0.09123866,
-0.05334384
],
[
10.43095762,
3.02587088,
-0.05334384
],
[
10.43095762,
1.43770771,
2.66303148
]
] |
agm004274597
|
[
[
15.55499983407072,
2.14395878318819,
1.253492599066668
],
[
23.849332347177413,
3.2871736486238237,
1.921887618692742
],
[
0.30860828260236267,
0.0425357406048141,
0.024869058333606
],
[
7.870819283924436,
1.084841678859773,
0.634266398343546
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.9489136,
-0.01606744,
-0.00939403
],
[
-0.01606744,
6.063273,
-0.00129479
],
[
-0.00939403,
-0.00129479,
6.06473
]
] | -14.303132 | -14.303132 |
[
0,
0,
0,
0
] |
[
[
-0.00084419,
-0.00011636,
-0.00006803
],
[
0.00244205,
0.00033659,
0.00019679
],
[
-0.00006939,
-0.00000956,
-0.00000559
],
[
-0.00152847,
-0.00021067,
-0.00012317
]
] | 0 |
[
10.329,
10.282,
11.314,
11.27
] | 3.648275 |
pbe
| true |
9e3d5e531f4d1caa3c5d7eb5155fd314_160_Tl2Cd1Mo1
| 160 |
[
"Hg",
"K",
"Os"
] | 4 |
A2BC
|
HgK2Os
|
K2 Hg Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.38329655,
0,
0
],
[
0,
6.38329655,
0
],
[
0,
0,
2.75973923
]
] |
agm004274598
|
[
[
0,
3.191648275,
1.379869615
],
[
0,
0,
0
],
[
3.191648275,
3.191648275,
0
],
[
3.191648275,
0,
1.379869615
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Hg",
"K",
"K",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.9895747,
0,
0
],
[
0,
3.9895747,
0
],
[
0,
0,
4.2570353
]
] | -9.829789 | -9.829789 |
[
-0.007,
-0.005,
-0.005,
0.656
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.661648 |
[
10.537,
7.613,
7.613,
12.218
] | 3.139175 |
pbe
| true |
581f2802ae160f2cdf8db9818f40317f_123_K2Hg1Os1
| 123 |
[
"Br",
"Ni",
"Ru"
] | 3 |
ABC
|
BrNiRu
|
Ni Ru Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.09715262,
0,
0
],
[
2.04857631,
3.54823825,
0
],
[
2.04857631,
1.18274608,
3.34531111
]
] |
agm004274599
|
[
[
6.145728930000001,
3.5482382474999996,
2.5089833324999997
],
[
0,
0,
0
],
[
4.09715262,
2.365492165,
1.672655555
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Br",
"Ni",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.7645223,
0,
0
],
[
0,
-3.7645223,
0
],
[
0,
0,
-3.7645223
]
] | -13.443962 | -13.443962 |
[
0.037,
0.327,
0.474
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.833585 |
[
4.862,
14.518,
12.704
] | 3.750321 |
pbe
| true |
b15110b3e64fd5d76189bef394c3719f_216_Ni1Ru1Br1
| 216 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.02560917,
-0.03225794,
-0.01894306
],
[
9.51340023,
3.16371551,
-0.01894306
],
[
9.51340023,
1.5246837,
2.77214615
]
] |
agm004274600
|
[
[
7.2631024075,
1.1640353175,
0.6835650075
],
[
21.7893072225,
3.4921059524999998,
2.0506950225000002
],
[
0.1535283302620239,
0.0246055182255531,
0.014449279156335901
],
[
14.372676484737974,
2.3034651167744467,
1.352680735843664
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.0684967,
-0.05310591,
-0.03118577
],
[
-0.05310591,
6.3913445,
-0.00499805
],
[
-0.03118577,
-0.00499805,
6.3969207
]
] | -14.112663 | -14.112662 |
[
0.009,
0.719,
0.008,
0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00162296,
0.00026011,
0.00015274
],
[
-0.00162296,
-0.00026011,
-0.00015274
]
] | 0.834594 |
[
10.285,
10.297,
11.322,
11.322
] | 3.541672 |
pbe
| true |
4f7acd0b09629fb99800a0b31b24f325_166_Tl2Cd1Mo1
| 166 |
[
"Ag",
"Re",
"Ta"
] | 4 |
A2BC
|
AgRe2Ta
|
Ta Re2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.81983354,
0,
0
],
[
0,
2.81983354,
0
],
[
0,
0,
8.31483942
]
] |
agm004274602
|
[
[
0,
0,
0.1962126660008238
],
[
1.40991677,
1.40991677,
1.943573675661998
],
[
1.40991677,
1.40991677,
6.297666610618296
],
[
0,
0,
4.034806094570489
]
] |
[{"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
] |
[
[
10.507067,
0,
0
],
[
0,
10.507067,
0
],
[
0,
0,
10.406783
]
] | -38.483042 | -38.483044 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.03467129
],
[
0,
0,
0.04140932
],
[
0,
0,
0.00231948
],
[
0,
0,
-0.00905751
]
] | 0.000021 |
[
11.298,
11.43,
9.561,
8.877
] | 4.05921 |
pbe
| true |
bfafac66174328a7a7e6836166f65176_99_Ta1Re2Ag1
| 99 |
[
"As",
"Mo",
"Re"
] | 3 |
ABC
|
AsMoRe
|
Re Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.22570621,
0,
0
],
[
2.1128531,
3.65956892,
0
],
[
2.1128531,
1.21985631,
3.45027467
]
] |
agm004274603
|
[
[
0,
0,
0
],
[
6.338559307500001,
3.6595689225,
2.5877060025
],
[
4.225706205000001,
2.439712615,
1.725137335
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.808298,
0,
0
],
[
0,
8.808298,
0
],
[
0,
0,
8.808298
]
] | -26.802146 | -26.802145 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000014 |
[
11.266,
11,
2.756
] | 2.466458 |
pbe
| true |
0001505998c3b9d5a4d78e0fd0c01070_216_Re1Mo1As1
| 216 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.06539796,
0,
0
],
[
0,
3.06578164,
0
],
[
0,
0,
9.09670115
]
] |
agm004274604
|
[
[
0,
0,
0.7836833511488219
],
[
0,
0,
3.7646672238511774
],
[
1.53269898,
1.53289082,
6.822525862499999
],
[
1.53269898,
1.53289082,
2.2741752875
]
] |
[{"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
] |
[
[
1.3137889,
0,
0
],
[
0,
1.1047488,
0
],
[
0,
0,
1.3245037
]
] | -22.963211 | -22.963211 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00662946
],
[
0,
0,
-0.00662946
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
2.701,
2.701,
3.269,
11.492
] | 2.220509 |
pbe
| true |
40294a1c7d48e9f1919195d391614870_123_Tc1Te1As2
| 47 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.89109266,
0.00748856,
-0.01234683
],
[
4.10814853,
2.65442258,
-0.01234683
],
[
0.78291671,
0.23158116,
4.81255295
]
] |
agm004274605
|
[
[
9.779341905280578,
2.8926593489144237,
4.775537530045216
],
[
7.43029422181424,
2.1978278552958677,
3.5617673677149075
],
[
4.888828133670329,
1.4460803746374338,
2.383452723994661
],
[
2.356930497064022,
0.6971631734680864,
1.248890651370745
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.45351,
-0.16292588,
-0.08564592
],
[
-0.16292588,
10.956129,
-0.02533345
],
[
-0.08564553,
-0.02533334,
10.596288
]
] | -43.039749 | -43.03975 |
[
0,
0,
0,
0
] |
[
[
0.00418405,
0.00123761,
0.00303798
],
[
-0.01880748,
-0.00556312,
0.00779724
],
[
0.00250892,
0.00074212,
-0.00336389
],
[
0.01211451,
0.00358339,
-0.00747134
]
] | 0 |
[
10.667,
10.748,
12.788,
10.131
] | 4.004669 |
pbe
| true |
80214696fc7d27614a069391344d4432_8_Mo2Ru1W1
| 8 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.74278378,
0,
0
],
[
0,
2.74278378,
0
],
[
0,
0,
8.32342214
]
] |
agm004274606
|
[
[
0,
0,
8.321248395073917
],
[
1.37139189,
1.37139189,
2.248822609956307
],
[
0,
0,
4.157160072476512
],
[
1.37139189,
1.37139189,
6.081324272493263
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.969655,
0,
0
],
[
0,
10.969655,
0
],
[
0,
0,
10.328847
]
] | -43.211584 | -43.211582 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00161541
],
[
0,
0,
-0.01818538
],
[
0,
0,
0.00290935
],
[
0,
0,
0.01366062
]
] | -0 |
[
10.607,
10.688,
12.882,
10.119
] | 3.706111 |
pbe
| true |
7e5201d78b87ad5290c090560c7f43b8_99_Mo2Ru1W1
| 99 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.71479621,
-0.00182334,
-0.01583215
],
[
2.66086835,
5.05753683,
0.01583217
],
[
-3.50654803,
-3.65652033,
2.64445264
]
] |
agm004274607
|
[
[
-3.39334464172318,
-3.588188570397533,
2.644452640270315
],
[
3.5286813981930303,
-0.36566204392622903,
1.3143102507895281
],
[
4.119377889794475,
2.4865363480890954,
9.836539800048757e-9
],
[
1.2956860499790304,
1.7378437906775317,
1.3301424091036167
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.403734,
-0.17905024,
0.0512525
],
[
-0.17905024,
2.5922835,
-0.08490695
],
[
0.0512525,
-0.08490695,
2.600149
]
] | -21.288189 | -21.288189 |
[
-0.01,
-0.007,
0.006,
0.619
] |
[
[
0.00158046,
0.000954,
0
],
[
0.00068559,
0.00041383,
0
],
[
-0.00045644,
-0.00027551,
0
],
[
-0.00180961,
-0.00109231,
0
]
] | 0.683509 |
[
1.657,
1.514,
8.228,
11.336
] | 3.277272 |
pbe
| true |
eb42bd0b99c6f28d9d72bc6eae36a390_44_Sr1Si2Tc1
| 44 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.01461285,
-0.02267415,
0.02729298
],
[
2.98173875,
5.22353482,
-0.02729297
],
[
-3.7995226,
-3.80894859,
2.68930576
]
] |
agm004274608
|
[
[
-3.769855241365164,
-3.791797659759934,
2.689305760032977
],
[
1.9712026462695198,
2.083244255748674,
1.331006397645622
],
[
4.47150881458728,
2.5850139438019863,
4.9703580002080326e-9
],
[
3.2226261604353965,
-0.6930666107735122,
1.358299372351043
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.491511,
-0.03547313,
-0.06909378
],
[
-0.03547313,
6.5323644,
0.11951466
],
[
-0.06909378,
0.11951466,
6.693039
]
] | -12.716592 | -12.716592 |
[
-0.002,
-0.001,
0.105,
-0.002
] |
[
[
-0.00407031,
-0.00235308,
0
],
[
0.00225605,
0.00130424,
0
],
[
0.00414522,
0.00239639,
0
],
[
-0.00233097,
-0.00134755,
0
]
] | 0.112404 |
[
10.329,
10.364,
10.316,
11.323
] | 3.096753 |
pbe
| true |
0e73b48efb23b7693f56839cef3941b6_44_Tl1Cd2Mo1
| 44 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.55921531,
0.01153722,
0
],
[
2.41644945,
5.00657369,
0
],
[
-3.9878322,
-2.50905534,
2.95073612
]
] |
agm004274609
|
[
[
0,
0,
0
],
[
1.2082248150000001,
2.5032869024999993,
1.47536806
],
[
3.98783238,
2.509055455,
0
],
[
2.779607745,
0.0057686674999999354,
1.47536806
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.9595127,
-0.11736713,
4.3e-7
],
[
-0.11736713,
7.0722084,
2.7e-7
],
[
4.3e-7,
2.7e-7,
7.1460547
]
] | -12.727535 | -12.727534 |
[
-0.009,
0.007,
0.738,
0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.873608 |
[
10.385,
10.357,
10.288,
11.323
] | 2.701239 |
pbe
| true |
e7b1c9f8b419b369cfc2222fbc9493bf_119_Tl1Cd2Mo1
| 119 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.17552413,
0,
0
],
[
0,
3.17518284,
0
],
[
0,
0,
7.20553059
]
] |
agm004274610
|
[
[
0,
0,
6.699723166565406
],
[
0,
0,
4.108572718434595
],
[
1.587762065,
1.58759142,
1.8013826475
],
[
1.587762065,
1.58759142,
5.4041479425
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.504012,
0,
0
],
[
0,
2.6441774,
0
],
[
0,
0,
2.561115
]
] | -24.078351 | -24.078352 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01326793
],
[
0,
0,
0.01326793
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
1.601,
1.601,
8.148,
11.529
] | 1.213434 |
pbe
| true |
eb42bd0b99c6f28d9d72bc6eae36a390_123_Sr1Si2Tc1
| 47 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.14164064,
0,
0
],
[
0,
3.14164064,
0
],
[
0,
0,
6.3085109
]
] |
agm004274611
|
[
[
0,
0,
0.009642495825541
],
[
1.57082032,
1.57082032,
1.503829830789099
],
[
0,
0,
3.2075804725312826
],
[
1.57082032,
1.57082032,
4.741713550854077
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.453418,
0,
0
],
[
0,
11.453418,
0
],
[
0,
0,
11.265661
]
] | -43.383865 | -43.383865 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00978994
],
[
0,
0,
0.02516949
],
[
0,
0,
-0.01091066
],
[
0,
0,
-0.00446888
]
] | 0.000146 |
[
10.853,
10.668,
12.725,
10.074
] | 3.543848 |
pbe
| true |
80214696fc7d27614a069391344d4432_99_Mo2Ru1W1
| 99 |
[
"Fe",
"Hg",
"W"
] | 4 |
A2BC
|
Fe2HgW
|
Fe2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.13153926,
0,
0
],
[
0,
4.13153926,
0
],
[
0,
0,
3.28603684
]
] |
agm004274612
|
[
[
0,
0,
0
],
[
2.06576963,
2.06576963,
0
],
[
2.06576963,
0,
1.64301842
],
[
0,
2.06576963,
1.64301842
]
] |
[{"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
] |
[
[
6.758046,
0,
0
],
[
0,
6.758046,
0
],
[
0,
0,
6.347551
]
] | -27.785733 | -27.785732 |
[
-0.001,
-0.001,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.001109 |
[
12.851,
12.851,
10.846,
9.948
] | 3.996528 |
pbe
| true |
ad4df00b06ec1db478938debf7180385_123_Fe2Hg1W1
| 123 |
[
"Br",
"Ni",
"Ru"
] | 4 |
A2BC
|
Br2NiRu
|
Ni Ru Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.5718113,
0,
0
],
[
0,
4.5718113,
0
],
[
0,
0,
3.21121611
]
] |
agm004274613
|
[
[
0,
0,
0
],
[
2.28590565,
2.28590565,
0
],
[
2.28590565,
0,
1.605608055
],
[
0,
2.28590565,
1.605608055
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Br",
"Br",
"Ni",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.6950448,
0,
0
],
[
0,
-2.6950448,
0
],
[
0,
0,
-2.7418306
]
] | -15.111238 | -15.111239 |
[
0.071,
0.071,
0.778,
0.408
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.315268 |
[
4.811,
4.811,
14.409,
12.474
] | 5.127462 |
pbe
| true |
a629befab6ff9f3cf9a87d181614ba90_123_Ni1Ru1Br2
| 123 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.94671152,
0,
0
],
[
0,
2.94671152,
0
],
[
0,
0,
9.94593657
]
] |
agm004274615
|
[
[
0,
0,
0.1894269262937862
],
[
1.47335576,
1.47335576,
2.70298082489699
],
[
0,
0,
4.8288757332672
],
[
1.47335576,
1.47335576,
7.197621271082659
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.5644608,
0,
0
],
[
0,
6.5644608,
0
],
[
0,
0,
6.4167905
]
] | -13.083563 | -13.083564 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00181912
],
[
0,
0,
0.00023145
],
[
0,
0,
-0.0022622
],
[
0,
0,
0.00021163
]
] | 0.000002 |
[
10.301,
10.368,
10.372,
11.338
] | 2.88235 |
pbe
| true |
174e3ad5f8fb5d0040767b729e08f4d0_99_Tl1Cd2Mo1
| 99 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.05907774,
0,
0
],
[
0,
4.34783155,
0
],
[
0,
0,
6.20591577
]
] |
agm004274616
|
[
[
0,
0,
0.10085587455025889
],
[
1.52953887,
2.173915775,
1.5930802368050372
],
[
0,
0,
3.0948159717463906
],
[
1.52953887,
2.173915775,
4.520121571898312
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.607392,
0,
0
],
[
0,
6.7152476,
0
],
[
0,
0,
6.880975
]
] | -12.82394 | -12.823939 |
[
-0.004,
0,
0.351,
0.004
] |
[
[
0,
0,
0.00188905
],
[
0,
0,
0.00714814
],
[
0,
0,
-0.00339957
],
[
0,
0,
-0.00563761
]
] | 0.401313 |
[
10.325,
10.359,
10.335,
11.348
] | 3.602372 |
pbe
| true |
0e73b48efb23b7693f56839cef3941b6_25_Tl1Cd2Mo1
| 25 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.36159057,
0,
0
],
[
0,
5.98124901,
0.02199157
],
[
0,
3.45594443,
4.88454078
]
] |
agm004274617
|
[
[
1.680795285,
7.065427647912339,
3.6734884689897678
],
[
0,
8.981174361992126,
4.669512379364691
],
[
1.680795285,
2.3042255668618528,
1.1975987918055333
],
[
0,
5.242156023233683,
2.725731234840008
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.2227068,
0,
0
],
[
0,
3.252576,
0.12793702
],
[
0,
0.12793674,
2.6833313
]
] | -22.642235 | -22.642235 |
[
0,
0,
0,
0
] |
[
[
0,
0.00254391,
-0.00131084
],
[
0,
-0.00028573,
0.00011441
],
[
0,
0.00069051,
0.00313824
],
[
0,
-0.00294869,
-0.00194181
]
] | 0.000001 |
[
11.251,
2.399,
2.371,
3.401
] | 2.194381 |
pbe
| true |
11ab07bfa48c38f0c430a2ced3ccbf3a_38_Re1Sb2Te1
| 6 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.10856028,
0.01740531,
0
],
[
-1.20554944,
2.86532729,
0
],
[
0,
0,
10.98269058
]
] |
agm004274618
|
[
[
0.9515054199999999,
1.4413663,
8.237017935
],
[
0,
0,
10.377377172491371
],
[
0,
0,
6.096658697508627
],
[
0.9515054199999999,
1.4413663,
2.745672645
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.0062358,
0.07580744,
0
],
[
0.07580744,
3.0710273,
0
],
[
0,
0,
3.0509796
]
] | -21.785224 | -21.785223 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00360971
],
[
0,
0,
-0.00360971
],
[
0,
0,
0
]
] | 0.000012 |
[
11.112,
2.402,
2.402,
3.282
] | 2.485316 |
pbe
| true |
0c269689a06e166519cf6b2db5c53194_65_Re1Sb2Te1
| 65 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.81794347,
0,
0
],
[
0,
4.81794347,
0
],
[
0,
0,
3.27092597
]
] |
agm004274619
|
[
[
0,
0,
0
],
[
2.408971735,
2.408971735,
0
],
[
0,
2.408971735,
1.635462985
],
[
2.408971735,
0,
1.635462985
]
] |
[{"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
] |
[
[
1.3399376,
0,
0
],
[
0,
1.3399376,
0
],
[
0,
0,
1.460877
]
] | -20.034038 | -20.034039 |
[
-0.01,
-0.01,
0.002,
0.962
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.056985 |
[
2.684,
2.684,
3.294,
11.136
] | 4.513395 |
pbe
| true |
cc5bfe3aa4af99324cb9ab251b172674_123_Tc1Te1As2
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.16805717,
0.02292359,
0
],
[
-1.36286818,
4.98517108,
0
],
[
0,
0,
3.46811473
]
] |
agm004274620
|
[
[
-0.68143409,
2.49258554,
1.734057365
],
[
0,
0,
0
],
[
1.902594495,
2.504047335,
0
],
[
2.584028585,
0.011461795,
1.734057365
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.772423,
-0.02083255,
0
],
[
-0.02083255,
2.7608335,
0
],
[
0,
0,
2.842217
]
] | -20.115443 | -20.115444 |
[
0.142,
-0.001,
-0.001,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.160199 |
[
10.957,
2.35,
2.35,
3.36
] | 4.770765 |
pbe
| true |
af9ee301478dae595c313faa65920dca_65_Re1Sb2Te1
| 65 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.28660897,
0.00905083,
0.02664924
],
[
-2.60429209,
4.31673747,
0.05020251
],
[
1.07802151,
0.93249355,
2.74561467
]
] |
agm004274621
|
[
[
0,
0,
0
],
[
3.68231524,
0.47077219,
1.386131955
],
[
-0.76313529,
2.62461551,
1.3979085900000001
],
[
1.8411584399999998,
2.1628941499999996,
0.038425875
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.5804737,
-0.0467789,
-0.13773794
],
[
-0.04677906,
2.5652728,
0.04881607
],
[
-0.1377384,
0.04881607,
2.6924274
]
] | -20.795786 | -20.795786 |
[
-0.004,
-0.004,
-0.001,
0.903
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.995557 |
[
1.573,
1.573,
8.36,
11.183
] | 2.668577 |
pbe
| true |
7f48b1eeae7660c9f22972926baf4548_12_Sr1Si2Tc1
| 12 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.19316538,
-0.00093411,
-0.00095201
],
[
2.30586432,
4.65316637,
0.00095201
],
[
-3.25466586,
-3.12377256,
2.57257915
]
] |
agm004274623
|
[
[
0.015337540474519,
0.0095150710744102,
-1.48244435022038e-22
],
[
2.9122316324337696,
-0.35697033091193964,
1.2858135700000002
],
[
0.47264698771869496,
-0.8114300614405687,
2.57257915
],
[
1.338996669373017,
1.889688591278099,
1.28676558
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.262347,
-0.07626704,
0.03992568
],
[
-0.07626704,
11.337969,
-0.06435302
],
[
0.03992568,
-0.06435302,
11.329965
]
] | -43.422471 | -43.42247 |
[
0,
0,
0,
0
] |
[
[
0.00180289,
0.00111848,
0
],
[
-0.00971376,
-0.0060262,
0
],
[
-0.0003628,
-0.00022507,
0
],
[
0.00827367,
0.0051328,
0
]
] | 0.000083 |
[
10.761,
10.743,
12.708,
10.116
] | 3.769014 |
pbe
| true |
80214696fc7d27614a069391344d4432_44_Mo2Ru1W1
| 44 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.39811799,
0.01260267,
0.00318294
],
[
2.99272749,
3.22291527,
0.00318294
],
[
2.95158162,
1.29212488,
5.97379058
]
] |
agm004274624
|
[
[
7.588331687583478,
3.321972213118168,
0.8055488365230529
],
[
7.548582726615431,
3.3045711671036444,
5.216575696286031
],
[
5.350513162917899,
2.342314068904334,
2.866470182987319
],
[
2.4170585823990103,
1.0581247337951032,
0.088005913941503
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.4304974,
-0.02963805,
-0.07002954
],
[
-0.02963805,
2.4852242,
-0.03065709
],
[
-0.07002982,
-0.03065722,
2.7261128
]
] | -23.811611 | -23.811611 |
[
0,
0,
0,
0
] |
[
[
-0.0036671,
-0.00160536,
-0.0023261
],
[
0.00274512,
0.00120174,
0.00575379
],
[
-0.00145678,
-0.00063774,
-0.00195877
],
[
0.00237876,
0.00104136,
-0.00146892
]
] | 0.000027 |
[
1.663,
1.628,
8.06,
11.513
] | 2.861228 |
pbe
| true |
72082abd326d42043c6e761f206ed51d_8_Sr1Si2Tc1
| 8 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.987762,
0,
0
],
[
2.493881,
4.3195286,
0
],
[
2.493881,
1.43984287,
4.07249062
]
] |
agm004274625
|
[
[
4.987762,
2.879685735,
2.03624531
],
[
0,
0,
0
],
[
2.493881,
1.4398428675,
1.018122655
],
[
7.481643,
4.3195286025,
3.054367965
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.2607412,
0,
0
],
[
0,
3.2607412,
0
],
[
0,
0,
3.2607412
]
] | -20.631613 | -20.631613 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000093 |
[
10.935,
2.361,
2.393,
3.333
] | 2.21881 |
pbe
| true |
cbc36562533bae08c8bb770d2471b523_216_Re1Sb2Te1
| 216 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.20954377,
0,
0
],
[
0,
3.20954377,
0
],
[
0,
0,
9.52326316
]
] |
agm004274626
|
[
[
1.604771885,
1.604771885,
7.124935136607708
],
[
0,
0,
8.933510709263311
],
[
1.604771885,
1.604771885,
2.2192809622558696
],
[
0,
0,
5.530431091873114
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.9350483,
0,
0
],
[
0,
2.9350483,
0
],
[
0,
0,
3.0475447
]
] | -22.534143 | -22.534143 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00240133
],
[
0,
0,
-0.00198744
],
[
0,
0,
-0.00147044
],
[
0,
0,
0.00585921
]
] | 0.000001 |
[
11.254,
2.382,
2.318,
3.37
] | 1.035647 |
pbe
| true |
1ab807456cacf1843287c9d62d3980eb_99_Re1Sb2Te1
| 99 |
[
"Mn",
"W",
"Y"
] | 3 |
ABC
|
MnWY
|
Y Mn W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36487663,
0,
0
],
[
2.18243831,
3.78009404,
0
],
[
2.18243831,
1.26003135,
3.56390684
]
] |
agm004274627
|
[
[
6.5473149374999995,
3.7800940425,
2.67293013
],
[
0,
0,
0
],
[
4.364876625000001,
2.520062695,
1.78195342
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mn",
"W",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.6830902,
0,
0
],
[
0,
2.6830902,
0
],
[
0,
0,
2.6830902
]
] | -26.339385 | -26.339386 |
[
-0.005,
0.003,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00218 |
[
11.913,
9.976,
9.472
] | 4.908052 |
pbe
| true |
78cfd4a91d05f211465cb5e1b909b91f_216_Y1Mn1W1
| 216 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.75030818,
0,
0
],
[
0,
3.25481603,
0.02778691
],
[
0,
1.56317096,
6.58439284
]
] |
agm004274628
|
[
[
0,
2.174470484686561,
6.281907246155068
],
[
1.87515409,
0.5989608638496885,
1.2213581265869715
],
[
0,
2.210846709107566,
3.110686008057296
],
[
1.87515409,
3.8058734029878942,
5.888711150044592
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.4340453,
0,
0
],
[
0,
2.323818,
0.11358142
],
[
0,
0.11358129,
2.5653813
]
] | -23.27273 | -23.27273 |
[
0,
0,
0,
0
] |
[
[
0,
0.00219527,
-0.00059992
],
[
0,
0.00051128,
-0.00824433
],
[
0,
-0.00103198,
0.00157071
],
[
0,
-0.00167457,
0.00727354
]
] | 0.000196 |
[
1.617,
1.669,
8.085,
11.498
] | 3.607065 |
pbe
| true |
eb42bd0b99c6f28d9d72bc6eae36a390_6_Sr1Si2Tc1
| 6 |
[
"Mo",
"Ru",
"W"
] | 3 |
ABC
|
MoRuW
|
Mo Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.2424455,
0,
0
],
[
2.12122275,
3.67406558,
0
],
[
2.12122275,
1.22468853,
3.46394224
]
] |
agm004274629
|
[
[
4.2424455,
2.4493770550000002,
1.73197112
],
[
6.36366825,
3.6740655825,
2.5979566800000002
],
[
0,
0,
0
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.073661,
0,
0
],
[
0,
9.073661,
0
],
[
0,
0,
9.073661
]
] | -30.779251 | -30.779251 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 |
[
10.594,
13.019,
9.999
] | 2.852424 |
pbe
| true |
e1f1c9df94c54951f397926fcd15ae5e_216_Mo1Ru1W1
| 216 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.234583,
-0.06787998,
-0.03976197
],
[
9.7768417,
3.02731949,
-0.03976197
],
[
9.7768417,
1.44587265,
2.66001816
]
] |
agm004274630
|
[
[
29.576906436702778,
4.374054664046814,
2.5621845555064695
],
[
15.105493163297226,
2.233913575953186,
1.3085567744935303
],
[
7.447066599999999,
1.10132804,
0.645123555
],
[
22.341199800000002,
3.30398412,
1.935370665
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.574917,
0.01658981,
0.00971779
],
[
0.01658981,
6.465192,
0.00143714
],
[
0.00971779,
0.00143714,
6.46358
]
] | -13.189738 | -13.189737 |
[
0,
0,
0,
0
] |
[
[
0.00224606,
0.00033216,
0.00019457
],
[
-0.00224606,
-0.00033216,
-0.00019457
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 |
[
10.349,
10.349,
10.272,
11.316
] | 2.113742 |
pbe
| true |
605bb499af41b13a2b787a123148c8aa_166_Tl1Cd2Mo1
| 166 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.97516885,
0.17811515,
0
],
[
-0.1193319,
2.97810587,
0
],
[
0,
0,
9.80369606
]
] |
agm004274631
|
[
[
0,
0,
0.3499433230095424
],
[
0,
0,
4.551904706990458
],
[
1.427918475,
1.57811051,
2.450924015
],
[
1.427918475,
1.57811051,
7.352772045
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.5104904,
-0.17065205,
0
],
[
-0.17065205,
6.4762993,
0
],
[
0,
0,
6.871645
]
] | -13.410984 | -13.410984 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00047615
],
[
0,
0,
-0.00047615
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000058 |
[
10.353,
10.353,
10.365,
11.296
] | 3.256252 |
pbe
| true |
605bb499af41b13a2b787a123148c8aa_123_Tl1Cd2Mo1
| 65 |
[
"Mo",
"Ru",
"W"
] | 3 |
ABC
|
MoRuW
|
Mo Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.24917461,
0,
0
],
[
2.12458731,
3.67989316,
0
],
[
2.12458731,
1.22663105,
3.46943654
]
] |
agm004274634
|
[
[
6.3737619225,
3.6798931575,
2.6020774049999997
],
[
0,
0,
0
],
[
4.249174614999999,
2.4532621050000003,
1.73471827
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.860848,
0,
0
],
[
0,
8.860848,
0
],
[
0,
0,
8.860848
]
] | -30.331751 | -30.33175 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000012 |
[
10.987,
12.678,
10.052
] | 4.047588 |
pbe
| true |
e1f1c9df94c54951f397926fcd15ae5e_216_Mo1Ru1W1
| 216 |
[
"Ba",
"Ir",
"Ru"
] | 4 |
A2BC
|
Ba2IrRu
|
Ba2 Ir Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.47970786,
-3.1e-7,
0
],
[
0.00013999,
3.47970786,
0
],
[
0,
0,
8.95324995
]
] |
agm004274635
|
[
[
0,
0,
0.128098444594626
],
[
0,
0,
4.348526530405374
],
[
1.739923925,
1.739853775,
2.2383124875
],
[
1.739923925,
1.739853775,
6.7149374625
]
] |
[{"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",
"Ba",
"Ir",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.798285,
0.00011233,
0
],
[
0.00011233,
2.798285,
0
],
[
0,
0,
2.357938
]
] | -19.035074 | -19.035074 |
[
-0.026,
-0.026,
0.006,
1.356
] |
[
[
0,
0,
0.00481488
],
[
0,
0,
-0.00481488
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.349242 |
[
8.101,
8.101,
8.033,
12.427
] | 3.836184 |
pbe
| true |
52639abfde39013ac843b9592a0c9580_123_Ba2Ir1Ru1
| 65 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.47719083,
-0.01681164,
-0.00050335
],
[
-2.31389344,
4.96445356,
-0.00050335
],
[
0.04590298,
0.07179582,
3.02495837
]
] |
agm004274636
|
[
[
0,
0,
0
],
[
1.5816486949999997,
2.47382096,
-0.00050335
],
[
2.761546905,
0.027492089999999997,
1.51222751
],
[
-1.13399523,
2.51812469,
1.51222751
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Cd",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.689833,
-0.03548827,
0.08942343
],
[
-0.03548827,
6.6570168,
0.13986516
],
[
0.08942313,
0.1398647,
6.9212885
]
] | -13.133904 | -13.133904 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000193 |
[
10.353,
10.353,
10.286,
11.359
] | 2.9837 |
pbe
| true |
0e73b48efb23b7693f56839cef3941b6_65_Tl1Cd2Mo1
| 12 |
[
"Mo",
"Ru",
"W"
] | 3 |
ABC
|
MoRuW
|
Mo Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.18790327,
0.01584755,
1e-8
],
[
3.25395324,
4.04059151,
1e-8
],
[
-4.2209297,
-2.02822023,
2.23263675
]
] |
agm004274637
|
[
[
0.0627061945748451,
0.030131269902070594,
1.485602e-10
],
[
-1.4421273381830342,
-0.6929638883242053,
2.232636756583392
],
[
1.3794181691896235,
0.6628311778577434,
2.232636763268048
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
10.687111,
-0.16004063,
-0.00000712
],
[
-0.16004063,
10.94327,
-0.00000342
],
[
-0.00000712,
-0.00000342,
11.020139
]
] | -32.422988 | -32.42299 |
[
0,
0,
0
] |
[
[
-0.01754744,
-0.00843181,
0
],
[
0.00597445,
0.00287081,
0
],
[
0.01157299,
0.005561,
0
]
] | 0.000083 |
[
10.746,
12.71,
10.111
] | 3.372699 |
pbe
| true |
574f291151a6a48d3220e6760ee15d76_107_Mo1Ru1W1
| 107 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
KLi2Sc
|
K Li2 Sc
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.4335106,
-0.00409226,
0.0039183
],
[
4.50217079,
3.04195865,
0.0039183
],
[
0.48057381,
0.14693698,
7.68332542
]
] |
agm004274638
|
[
[
7.812191400000001,
2.3886025275000002,
5.768371515
],
[
9.87997705898397,
3.0208346124152885,
0.6285276348392335
],
[
5.26383193101603,
1.6094334625847118,
3.224889975160767
],
[
2.6040637999999996,
0.7962008425,
1.922790505
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"K",
"Li",
"Li",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.9456082,
-0.09927802,
-0.05198736
],
[
-0.09927802,
1.2399535,
-0.0158953
],
[
-0.05198739,
-0.01589531,
1.029028
]
] | -9.739095 | -9.739095 |
[
0.006,
0.008,
0.008,
0.487
] |
[
[
0,
0,
0
],
[
0.00035592,
0.00010882,
-0.00137353
],
[
-0.00035592,
-0.00010882,
0.00137353
],
[
0,
0,
0
]
] | 0.892498 |
[
7.565,
2.215,
2.215,
9.262
] | 4.191412 |
pbe
| true |
d48ff0a87a3c8d0b3ce8800ffc1dad7c_12_K1Li2Sc1
| 12 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.3942742,
0.00217328,
0.00718185
],
[
-2.64116479,
4.83727766,
-0.00608456
],
[
0.11195166,
0.81039832,
2.67804131
]
] |
agm004274639
|
[
[
-1.264606565,
2.82383799,
1.3359783749999998
],
[
1.376554705,
2.41972547,
0.000548645
],
[
0,
0,
0
],
[
2.75311293,
0.40628580000000003,
1.3426115799999998
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Sr",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.492368,
0.00024293,
0.00081358
],
[
0.00024254,
4.09103,
-0.06819972
],
[
0.0008123,
-0.06819972,
3.8862963
]
] | -24.783921 | -24.78392 |
[
0,
0,
0.001,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001409 |
[
1.557,
8.467,
11.296,
11.296
] | 5.213035 |
pbe
| true |
5aa3bdfe0c196e14b375b77584184c42_12_Sr1Si1Tc2
| 12 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.30312352,
0,
0
],
[
0,
4.08675616,
0
],
[
0,
0,
4.08675616
]
] |
agm004274640
|
[
[
2.15156176,
2.04337808,
0
],
[
2.15156176,
0,
2.04337808
],
[
0,
0,
0
],
[
0,
2.04337808,
2.04337808
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Sr",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.200457,
0,
0
],
[
0,
3.9416635,
0
],
[
0,
0,
3.9416635
]
] | -24.544475 | -24.544476 |
[
0,
0,
0.001,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001874 |
[
1.577,
8.42,
11.274,
11.274
] | 5.600505 |
pbe
| true |
db56183c2998c9c94676fb52b970b597_123_Sr1Si1Tc2
| 123 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.79364009,
0,
0
],
[
0,
3.84940185,
0
],
[
0,
0,
5.60801636
]
] |
agm004274641
|
[
[
1.396820045,
1.924700925,
4.294222890372657
],
[
0,
0,
5.563368193830023
],
[
1.396820045,
1.924700925,
1.4413746641339074
],
[
0,
0,
2.7210750395030847
]
] |
[{"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
] |
[
[
11.038602,
0,
0
],
[
0,
10.956253,
0
],
[
0,
0,
10.416392
]
] | -41.811843 | -41.811844 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01726637
],
[
0,
0,
0.00610652
],
[
0,
0,
-0.00535135
],
[
0,
0,
0.0165112
]
] | 0.000002 |
[
10.725,
12.751,
12.773,
10.107
] | 3.985465 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_25_Mo1Ru2W1
| 25 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.74580689,
0,
0
],
[
0,
4.00475833,
0
],
[
0,
0,
5.70189933
]
] |
agm004274643
|
[
[
0,
0,
2.8949752271257894
],
[
1.372903445,
2.002379165,
4.278364910860992
],
[
0,
0,
5.64844453695219
],
[
1.372903445,
2.002379165,
1.4329636500610288
]
] |
[{"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
] |
[
[
11.501532,
0,
0
],
[
0,
10.529875,
0
],
[
0,
0,
10.714433
]
] | -45.071178 | -45.07118 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00874901
],
[
0,
0,
-0.00129076
],
[
0,
0,
0.01137368
],
[
0,
0,
-0.00133391
]
] | 0.000003 |
[
10.722,
12.77,
10.122,
10.134
] | 3.304055 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_25_Mo1Ru1W2
| 25 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.84028751,
0,
0
],
[
0,
2.84028751,
0
],
[
0,
0,
9.25269074
]
] |
agm004274644
|
[
[
1.420143755,
1.420143755,
6.939518055000001
],
[
0,
0,
9.204016312673879
],
[
0,
0,
4.675019797326122
],
[
1.420143755,
1.420143755,
2.313172685
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}]
|
[
"Cd",
"Mo",
"Mo",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.039217,
0,
0
],
[
0,
6.039217,
0
],
[
0,
0,
6.589689
]
] | -21.919198 | -21.919197 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00378286
],
[
0,
0,
0.00378286
],
[
0,
0,
0
]
] | 0.000632 |
[
10.434,
10.442,
10.442,
11.455
] | 3.748134 |
pbe
| true |
c6858ede981462ee557bf60429292989_123_Tl1Cd1Mo2
| 123 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.34994127,
0.0371404,
0
],
[
-2.02164308,
4.95340391,
0
],
[
0,
0,
2.6612896
]
] |
agm004274645
|
[
[
2.674970635,
0.0185702,
1.3306448
],
[
-1.01082154,
2.476701955,
1.3306448
],
[
0,
0,
0
],
[
1.6641490950000002,
2.495272155,
0
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Sr",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.6373196,
0.1463756,
0
],
[
0.1463756,
3.7591784,
0
],
[
0,
0,
4.1195097
]
] | -24.229237 | -24.229237 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000254 |
[
1.502,
8.453,
11.352,
11.352
] | 4.368592 |
pbe
| true |
86e3212308ead73c55bb92932152e590_65_Sr1Si1Tc2
| 65 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.44495154,
0,
0
],
[
2.22247577,
3.84944096,
0
],
[
2.22247577,
1.28314699,
3.62928774
]
] |
agm004274646
|
[
[
0,
0,
0
],
[
2.22247577,
1.2831469875,
0.907321935
],
[
4.44495154,
2.566293975,
1.81464387
],
[
6.66742731,
3.8494409625,
2.721965805
]
] |
[{"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",
"Mo",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.787884,
0,
0
],
[
0,
11.787884,
0
],
[
0,
0,
11.787884
]
] | -43.263556 | -43.263557 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000009 |
[
10.811,
10.658,
12.745,
10.056
] | 3.657923 |
pbe
| true |
c790ff997c8b60987f6aa9ea06296bbd_216_Mo2Ru1W1
| 216 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.59090286,
-0.01254786,
-0.00740214
],
[
8.98032656,
3.36738921,
-0.00740214
],
[
8.98032656,
1.62227121,
2.95086445
]
] |
agm004274647
|
[
[
6.90786277102326,
1.2478863475214974,
0.7361435686808432
],
[
27.166573680042504,
4.9075665698611095,
2.895034131474963
],
[
20.50587701977806,
3.704330098199875,
2.1852300760215964
],
[
14.298576754671736,
2.5829984341886423,
1.5237426781831993
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.838776,
0.0079181,
0.00467098
],
[
0.0079181,
2.7963746,
0.0008438
],
[
0.00467098,
0.0008438,
2.795442
]
] | -22.408792 | -22.408792 |
[
0,
0,
0,
0
] |
[
[
-0.00066948,
-0.00012094,
-0.00007134
],
[
0.00319439,
0.00057706,
0.00034041
],
[
0.00230107,
0.00041568,
0.00024522
],
[
-0.00482598,
-0.0008718,
-0.00051429
]
] | 0.000002 |
[
11.196,
2.416,
2.317,
3.394
] | 3.839063 |
pbe
| true |
28f24b03f31fceae8e493c8f71ecf3cd_160_Re1Sb2Te1
| 160 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4408298,
0,
0
],
[
0,
4.49242602,
0
],
[
0,
0,
6.56922897
]
] |
agm004274648
|
[
[
1.7204149,
2.24621301,
4.9269217275
],
[
0,
0,
6.533965086119881
],
[
0,
0,
3.319878368880119
],
[
1.7204149,
2.24621301,
1.6423072425
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Sr",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.107659,
0,
0
],
[
0,
1.98664,
0
],
[
0,
0,
1.7283266
]
] | -16.824376 | -16.824375 |
[
0.009,
-0.015,
-0.015,
1.864
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00466721
],
[
0,
0,
0.00466721
],
[
0,
0,
0
]
] | 2.065475 |
[
1.58,
8.109,
8.109,
11.181
] | 4.159143 |
pbe
| true |
ec0ef5c5c9b3c7caf0b062374c9d32ea_47_Sr2Si1Tc1
| 47 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.6974586,
0.01046315,
0.00034151
],
[
1.79714926,
5.40660693,
-0.00034151
],
[
-2.63996014,
-4.24056308,
2.74032468
]
] |
agm004274649
|
[
[
-2.2782091337301837,
-3.9790910204766465,
2.74032468
],
[
3.385552923730184,
2.4470629804766464,
9.421320013876244e-21
],
[
3.4024011950000004,
-0.7607824450000003,
1.3703330950000001
],
[
1.4522465250000003,
1.9372894449999998,
1.369991585
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.2830055,
-0.19317009,
0.17514133
],
[
-0.19317009,
2.410637,
-0.24231037
],
[
0.17514133,
-0.24231037,
2.1378686
]
] | -22.241167 | -22.241167 |
[
0,
0,
0,
0
] |
[
[
0.00419145,
0.00302956,
0
],
[
-0.00419145,
-0.00302956,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 |
[
1.6,
1.6,
8.12,
11.519
] | 2.548154 |
pbe
| true |
7f48b1eeae7660c9f22972926baf4548_71_Sr1Si2Tc1
| 71 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.23700325,
0,
0
],
[
0,
4.23700325,
0
],
[
0,
0,
4.20429077
]
] |
agm004274651
|
[
[
0,
0,
0
],
[
2.118501625,
2.118501625,
0
],
[
2.118501625,
0,
2.102145385
],
[
0,
2.118501625,
2.102145385
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.499625,
0,
0
],
[
0,
2.499625,
0
],
[
0,
0,
2.5742564
]
] | -20.639752 | -20.639751 |
[
-0.018,
-0.018,
-0.012,
1.244
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.313961 |
[
1.551,
1.551,
8.341,
11.226
] | 3.071089 |
pbe
| true |
0f9dc0cf4dcdd08259af4482e55b590f_123_Sr1Si2Tc1
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.19810936,
0,
0
],
[
0,
4.2095784,
0
],
[
0,
0,
4.2095784
]
] |
agm004274652
|
[
[
2.59905468,
0,
2.1047892
],
[
0,
0,
0
],
[
0,
2.1047892,
2.1047892
],
[
2.59905468,
2.1047892,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.7252777,
0,
0
],
[
0,
2.8694222,
0
],
[
0,
0,
2.8694222
]
] | -19.663495 | -19.663494 |
[
0.507,
-0.008,
-0.008,
-0.018
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.522602 |
[
10.968,
2.373,
2.373,
3.304
] | 4.314912 |
pbe
| true |
cbc36562533bae08c8bb770d2471b523_123_Re1Sb2Te1
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.18574862,
-0.00368303,
-0.00210136
],
[
-1.17408691,
5.0510912,
-0.00210136
],
[
0.55960281,
0.70408324,
3.45906987
]
] |
agm004274653
|
[
[
-0.30724205,
2.87758722,
1.728484255
],
[
0,
0,
0
],
[
2.005830855,
2.523704085,
-0.00210136
],
[
2.872675715,
0.350200105,
1.728484255
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.826101,
-0.02788797,
-0.08514232
],
[
-0.02788797,
2.813178,
-0.1071247
],
[
-0.08514233,
-0.10712471,
3.1177135
]
] | -20.295683 | -20.295683 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000022 |
[
10.966,
2.366,
2.366,
3.392
] | 2.076628 |
pbe
| true |
75a89b4ad045fdb41b067c7a8dd12ea8_12_Re1Sb2Te1
| 12 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.67799382,
0,
0
],
[
2.33899691,
4.05126148,
0
],
[
2.33899691,
1.35042049,
3.81956596
]
] |
agm004274654
|
[
[
0,
0,
0
],
[
2.33899691,
1.3504204925,
0.95489149
],
[
4.67799382,
2.700840985,
1.90978298
],
[
7.01699073,
4.0512614775,
2.8646744699999998
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Si",
"Sr",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.6067088,
0,
0
],
[
0,
2.6067088,
0
],
[
0,
0,
2.6067088
]
] | -20.214712 | -20.214712 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000059 |
[
1.488,
1.577,
8.341,
11.366
] | 2.340894 |
pbe
| true |
a915cda8d53ff4e7bcdbdd396d780332_216_Sr1Si2Tc1
| 216 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.79512115,
-0.00438638,
-0.00898709
],
[
3.98828007,
2.66210971,
-0.00898709
],
[
0.78418483,
0.23728238,
4.70203101
]
] |
agm004274656
|
[
[
2.437163392029548,
0.7374484952083642,
1.0740450690018573
],
[
0.0599841013275251,
0.0181502747981511,
0.046186754383479696
],
[
7.1176623336309754,
2.1536961350492585,
3.4728048790384323
],
[
4.736569335845964,
1.4332136865214598,
2.4330485423964885
]
] |
[{"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
] |
[
[
11.151035,
0.00094185,
0.26407272
],
[
0.00094185,
11.148208,
0.07990438
],
[
0.26407263,
0.07990435,
11.036631
]
] | -42.000433 | -42.00043 |
[
0,
0,
0,
0
] |
[
[
-0.00619405,
-0.00187422,
0.00626917
],
[
-0.00623237,
-0.00188582,
0.00130522
],
[
0.0074776,
0.00226261,
-0.00243625
],
[
0.00494882,
0.00149744,
-0.00513814
]
] | 0.000001 |
[
10.689,
12.798,
12.796,
10.085
] | 3.710345 |
pbe
| true |
ca70058dccbf435d2cd5e3a1a03d745d_8_Mo1Ru2W1
| 8 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSb2Te
|
Re Sb2 Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.89868766,
0.15997701,
0.09410773
],
[
10.35042736,
3.41696341,
0.09410773
],
[
10.35042736,
1.74232489,
2.94088408
]
] |
agm004274657
|
[
[
7.899885594999999,
1.3298163275000001,
0.782274885
],
[
30.916385553378305,
5.204267049410048,
3.0614509112248323
],
[
16.482928016621692,
2.774630915589952,
1.6321983987751678
],
[
23.699656785,
3.9894489825,
2.346824655
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.740098,
-0.00149058,
-0.00087684
],
[
-0.00149058,
2.748702,
-0.0001476
],
[
-0.00087684,
-0.0001476,
2.748866
]
] | -22.479886 | -22.479885 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00065115,
0.00010961,
0.00006448
],
[
-0.00065115,
-0.00010961,
-0.00006448
],
[
0,
0,
0
]
] | 0.000025 |
[
11.203,
2.43,
2.43,
3.236
] | 2.683748 |
pbe
| true |
7dd016903d76b458a15a4c72475752d2_166_Re1Sb2Te1
| 166 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.71189343,
-0.00722408,
-0.00644481
],
[
2.63688844,
5.06681339,
0.0064448
],
[
-3.35398886,
-3.88353567,
2.50892995
]
] |
agm004274658
|
[
[
3.2661477525000002,
-0.6804825475,
1.2512425675
],
[
1.7286452575,
1.8565361875,
1.2576873725000002
],
[
7.9701474971926665,
4.8301265626334144,
-9.546479500263525e-9
],
[
1.1990364478073334,
-1.1242782676334149,
2.50892994454648
]
] |
[{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Si",
"Sr",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.1992564,
-0.03553019,
-0.03685559
],
[
-0.03553019,
4.236352,
0.06080971
],
[
-0.03685559,
0.06080971,
4.348031
]
] | -25.998683 | -25.998682 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00701537,
-0.00425151,
0
],
[
0.00701537,
0.00425151,
0
]
] | 0.000086 |
[
1.683,
8.269,
11.311,
11.311
] | 3.817945 |
pbe
| true |
5aa3bdfe0c196e14b375b77584184c42_71_Sr1Si1Tc2
| 71 |
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