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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.26384197,
0.00861772,
0.00558742
],
[
2.12414375,
3.69708479,
0.00558742
],
[
2.12258767,
1.23132374,
5.67595595
]
] |
agm004274659
|
[
[
4.256584228053409,
2.4692658301088484,
1.8456434100200576
],
[
6.382624115058965,
3.7025922174523203,
4.24336841060624
],
[
6.386841312279187,
3.705038633649874,
0.965767907861074
],
[
2.1277961496084385,
1.2343452037889575,
1.4870912965126275
]
] |
[{"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
] |
[
[
3.628356,
0.10987869,
0.03937355
],
[
0.10987869,
3.5026855,
0.02284079
],
[
0.03937375,
0.02284091,
3.3926966
]
] | -28.339078 | -28.339077 |
[
0,
0,
0,
0
] |
[
[
-0.00013427,
-0.00007789,
-0.00176178
],
[
0.00027195,
0.00015776,
-0.00253591
],
[
-0.00091982,
-0.00053359,
0.00198021
],
[
0.00078213,
0.00045372,
0.00231748
]
] | 0.000049 |
[
1.662,
7.993,
11.489,
11.547
] | 3.354043 |
pbe
| true |
db56183c2998c9c94676fb52b970b597_160_Sr1Si1Tc2
| 8 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.6990773,
0.00017332,
-0.00106425
],
[
2.78637218,
4.97147988,
0.00106425
],
[
-3.5889675,
-3.60163398,
2.57430149
]
] |
agm004274660
|
[
[
0.9753281127266948,
-0.9273979313094318,
2.57430149
],
[
1.6973619747707547,
1.9145346415799325,
1.28768287
],
[
8.198998779562592,
4.8038207775893165,
2.983437057901828e-20
],
[
3.163999832939958,
-0.5650924478598158,
1.2866186199999998
]
] |
[{"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
] |
[
[
3.9821043,
0.01251758,
0.06058347
],
[
0.01251758,
3.9680736,
-0.10339681
],
[
0.06058347,
-0.10339681,
3.8402345
]
] | -25.565521 | -25.565521 |
[
0,
0,
0,
0
] |
[
[
0.008088,
0.00473879,
0
],
[
-0.00037936,
-0.00022227,
0
],
[
0.00350793,
0.00205531,
0
],
[
-0.01121657,
-0.00657183,
0
]
] | 0.000047 |
[
1.535,
8.336,
11.257,
11.518
] | 3.288043 |
pbe
| true |
9f50df85bad74640d35a535bea1c3b67_44_Sr1Si1Tc2
| 44 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.63888649,
-0.0185675,
1e-8
],
[
0.0078463,
4.63891701,
1e-8
],
[
-2.32336408,
-2.31017245,
3.28400602
]
] |
agm004274661
|
[
[
2.323366395,
2.3101747550000002,
1e-8
],
[
2.3194444025,
-0.009282597499999934,
1.64200302
],
[
0,
0,
0
],
[
0.003924307499999946,
2.3194596575000004,
1.64200302
]
] |
[{"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
] |
[
[
3.642264,
-0.11486471,
0.00000266
],
[
-0.11486471,
3.6435719,
0.00000264
],
[
0.00000266,
0.00000264,
3.757792
]
] | -25.407035 | -25.407036 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000148 |
[
1.579,
8.383,
11.343,
11.243
] | 3.220603 |
pbe
| true |
5ba8561261c9f29f1c3acda11dffa50a_216_Sr1Si1Tc2
| 119 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSrTc2
|
Sr Si Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.10680797,
0,
0
],
[
0,
3.19948462,
0.02566415
],
[
0,
1.28315437,
6.31663181
]
] |
agm004274662
|
[
[
0,
1.7237620890265153,
2.757128447348163
],
[
2.053403985,
3.2821814821849014,
4.544586313705846
],
[
0,
3.3421639901926947,
0.8984616887813189
],
[
2.053403985,
1.5753355564274316,
1.3389317033309895
]
] |
[{"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
] |
[
[
3.809611,
0,
0
],
[
0,
3.8764493,
0.14125928
],
[
0,
0.14125934,
3.1355035
]
] | -27.176658 | -27.176659 |
[
0,
0,
0,
0
] |
[
[
0,
0.00195197,
-0.01090431
],
[
0,
-0.00221228,
-0.00155884
],
[
0,
-0.00792656,
0.00712652
],
[
0,
0.00818688,
0.00533663
]
] | 0 |
[
1.682,
8.082,
11.426,
11.437
] | 2.273046 |
pbe
| true |
5aa3bdfe0c196e14b375b77584184c42_6_Sr1Si1Tc2
| 6 |
[
"Br",
"Ni",
"Ru"
] | 4 |
A2BC
|
BrNi2Ru
|
Ni2 Ru Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.99073735,
0,
0
],
[
0,
3.74710764,
0
],
[
0,
0,
3.74710764
]
] |
agm004274663
|
[
[
1.995368675,
0,
1.87355382
],
[
0,
0,
0
],
[
0,
1.87355382,
1.87355382
],
[
1.995368675,
1.87355382,
0
]
] |
[{"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",
"Ni",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-6.2657113,
0,
0
],
[
0,
-5.482171,
0
],
[
0,
0,
-5.482171
]
] | -19.111804 | -19.111805 |
[
0.121,
0.776,
0.776,
0.9
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.532173 |
[
4.785,
14.469,
14.469,
12.638
] | 4.885431 |
pbe
| true |
0b7f938c625df2e4dace25bb6a56b0ec_123_Ni2Ru1Br1
| 123 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.38430595,
-0.02293439,
0.04721983
],
[
5.14746947,
3.77669783,
0.04721983
],
[
1.98062588,
0.64472302,
4.62058374
]
] |
agm004274664
|
[
[
10.739383096769991,
3.495828023738725,
3.250011676446537
],
[
2.214079903831827,
0.7207157571326909,
4.510283320335915
],
[
3.2900523785911124,
1.0709607063692104,
1.2203155437317452
],
[
6.005712450807069,
1.9549482227593735,
2.712508299485802
]
] |
[{"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
] |
[
[
2.0019782,
-0.03682644,
0.02534508
],
[
-0.03682644,
2.1031237,
0.0082502
],
[
0.02534513,
0.00825021,
2.0703747
]
] | -18.794722 | -18.794722 |
[
0,
0,
0,
0
] |
[
[
-0.0013227,
-0.00043056,
-0.00052892
],
[
-0.00104408,
-0.00033986,
-0.00076094
],
[
0.00233892,
0.00076135,
-0.00059364
],
[
0.00002785,
0.00000907,
0.00188351
]
] | -0.000003 |
[
1.673,
8.006,
8.039,
11.47
] | 2.810432 |
pbe
| true |
0a634fd3e0699e1142738b27cd3a87ec_44_Sr2Si1Tc1
| 8 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.43908546,
0,
0
],
[
0,
3.43908546,
0
],
[
0,
0,
9.04551601
]
] |
agm004274665
|
[
[
1.71954273,
1.71954273,
6.066460159046674
],
[
0,
0,
8.24667094227898
],
[
1.71954273,
1.71954273,
3.002390478149163
],
[
0,
0,
5.298268445525182
]
] |
[{"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
] |
[
[
1.9337667,
0,
0
],
[
0,
1.9337667,
0
],
[
0,
0,
1.7628576
]
] | -19.139086 | -19.139086 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00493856
],
[
0,
0,
-0.00052015
],
[
0,
0,
-0.00254237
],
[
0,
0,
0.00800109
]
] | 0.000195 |
[
1.625,
8.078,
8.061,
11.412
] | 3.677631 |
pbe
| true |
8414ed21ff2a5ad633ef3d5e4199c70d_99_Sr2Si1Tc1
| 99 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.05205853,
0,
0
],
[
0,
5.05205853,
0
],
[
0,
0,
2.90470588
]
] |
agm004274666
|
[
[
0,
2.526029265,
1.45235294
],
[
0,
0,
0
],
[
2.526029265,
2.526029265,
0
],
[
2.526029265,
0,
1.45235294
]
] |
[{"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
] |
[
[
6.007933,
0,
0
],
[
0,
6.007933,
0
],
[
0,
0,
6.383299
]
] | -21.54896 | -21.54896 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
10.454,
10.427,
10.427,
11.491
] | 2.252756 |
pbe
| true |
c6858ede981462ee557bf60429292989_123_Tl1Cd1Mo2
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.57974622,
-0.0019055,
-0.00531136
],
[
-2.73650503,
4.65437837,
-0.0052011
],
[
0.10673807,
1.0562831,
2.9442604
]
] |
agm004274668
|
[
[
0,
0,
0
],
[
2.8432421449999996,
0.5271888,
1.4694745200000001
],
[
-1.31488348,
2.855330735,
1.4695296500000001
],
[
1.4216205949999998,
2.3262364349999998,
-0.005256230000000001
]
] |
[{"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
] |
[
[
7.4204288,
0.01779155,
0.04959663
],
[
0.01779148,
7.4712553,
-0.09772467
],
[
0.04959641,
-0.09772467,
7.233918
]
] | -27.365793 | -27.365793 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 |
[
11.151,
11.151,
2.459,
3.394
] | 4.3181 |
pbe
| true |
5dbe0b0312240171b1364fe06b168616_12_Re2Sb1Te1
| 12 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.06368765,
-0.00492446,
-0.00290278
],
[
9.44798316,
3.46604206,
-0.00290278
],
[
9.44798316,
1.6759498,
3.03391632
]
] |
agm004274670
|
[
[
21.7197404775,
3.8528005499999995,
2.27108307
],
[
28.938648374589402,
5.133341279532083,
3.0259143501413415
],
[
14.5008325804106,
2.572259820467916,
1.5162517898586585
],
[
7.2399134924999995,
1.28426685,
0.7570276899999999
]
] |
[{"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
] |
[
[
1.5508846,
-0.02313122,
-0.01363499
],
[
-0.02313122,
1.677181,
-0.00241867
],
[
-0.01363499,
-0.00241867,
1.6798586
]
] | -15.940664 | -15.940664 |
[
-0.007,
-0.015,
-0.015,
1.228
] |
[
[
0,
0,
0
],
[
0.00001536,
0.00000272,
0.00000161
],
[
-0.00001536,
-0.00000272,
-0.00000161
],
[
0,
0,
0
]
] | 1.206721 |
[
1.575,
8.112,
8.112,
11.124
] | 2.832636 |
pbe
| true |
c8a23decbba6c4f06513cae66b639730_166_Sr2Si1Tc1
| 166 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.44155235,
0,
0
],
[
0,
3.44155235,
0
],
[
0,
0,
8.83066658
]
] |
agm004274671
|
[
[
1.720776175,
1.720776175,
6.622999935000001
],
[
0,
0,
8.792587950947048
],
[
0,
0,
4.453411919052953
],
[
1.720776175,
1.720776175,
2.207666645
]
] |
[{"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
] |
[
[
1.7996535,
0,
0
],
[
0,
1.7996535,
0
],
[
0,
0,
1.4839906
]
] | -16.796214 | -16.796215 |
[
0.038,
-0.008,
-0.008,
2.044
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00055444
],
[
0,
0,
0.00055444
],
[
0,
0,
0
]
] | 2.37578 |
[
1.583,
8.084,
8.084,
11.162
] | 3.038296 |
pbe
| true |
c8a23decbba6c4f06513cae66b639730_123_Sr2Si1Tc1
| 123 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
SiSr2Tc
|
Sr2 Si Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.82521601,
0.00152828,
0.00091743
],
[
7.83291671,
4.06569253,
0.00091743
],
[
7.83291671,
1.91247136,
3.58780014
]
] |
agm004274672
|
[
[
19.389635347595338,
4.734139751690136,
2.8419245112342
],
[
0.9566473308901731,
0.233573353821587,
0.14021509169850002
],
[
5.166891147966264,
1.2615391851232802,
0.7573074138346501
],
[
11.223400563458721,
2.740286024161918,
1.645005519129
]
] |
[{"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
] |
[
[
1.732739,
0.00237219,
0.00142404
],
[
0.00237219,
1.7236024,
0.00034769
],
[
0.00142404,
0.00034769,
1.7232319
]
] | -19.760073 | -19.760073 |
[
0,
0,
0,
0
] |
[
[
0.00127019,
0.00031013,
0.00018617
],
[
0.00570047,
0.00139182,
0.00083551
],
[
-0.00816308,
-0.00199308,
-0.00119646
],
[
0.00119242,
0.00029114,
0.00017477
]
] | 0.001078 |
[
1.686,
8,
7.999,
11.537
] | 3.766992 |
pbe
| true |
0a634fd3e0699e1142738b27cd3a87ec_160_Sr2Si1Tc1
| 160 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.56806979,
0.0044735,
0.01379448
],
[
3.46194904,
2.9803004,
0.01379448
],
[
1.18297101,
0.43971267,
5.4416056
]
] |
agm004274673
|
[
[
0.0707036793989997,
0.0262806977024535,
0.1126001924985264
],
[
4.535791240601,
1.6859625872975466,
2.6219970875014735
],
[
6.909742380000001,
2.5683649275,
4.10189592
],
[
2.3032474599999997,
0.8561216425,
1.36729864
]
] |
[{"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
] |
[
[
8.491949,
0.27759412,
-0.22098239
],
[
0.27759412,
7.848312,
-0.08213959
],
[
-0.22098279,
-0.08213974,
7.8311377
]
] | -29.208801 | -29.208801 |
[
0,
0,
0,
0
] |
[
[
-0.00060369,
-0.00022439,
0.01379605
],
[
0.00060369,
0.00022439,
-0.01379605
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 |
[
11.224,
11.224,
2.449,
3.448
] | 2.983113 |
pbe
| true |
11d97b52f2f91f06259586cf2c316f04_12_Re2Sb1Te1
| 12 |
[
"Ag",
"Mo"
] | 4 |
AB
|
AgMo
|
Ag2 Mo2
| 2 |
[
1,
1,
1
] | 3 |
[
[
2.79908118,
0,
0
],
[
-1.39954059,
2.42407541,
0
],
[
0,
0,
9.9022497
]
] |
agm004274674
|
[
[
0,
0,
9.876488799360457
],
[
-1.3995405953618695e-8,
1.6160502814135846,
2.5013233256395444
],
[
0,
0,
4.995834695665464
],
[
-1.3995405953618695e-8,
1.6160502814135846,
7.381977429334537
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Mo",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
7.0454164,
0,
0
],
[
0,
7.0454164,
0
],
[
0,
0,
7.0324607
]
] | -25.859384 | -25.859385 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00088209
],
[
0,
0,
0.00088209
],
[
0,
0,
0.0062484
],
[
0,
0,
-0.0062484
]
] | 0.000019 |
[
9.556,
9.556,
10.598,
10.598
] | 3.576433 |
pbe
| true |
42630f55be41cfeadb2b0ffd8c5f7804_164_Ag2Mo2
| 164 |
[
"Ag",
"Mn",
"Zr"
] | 3 |
ABC
|
AgMnZr
|
Zr Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.04448418,
-0.10993508,
0.08697792
],
[
5.28421239,
2.89005639,
0.53345229
],
[
0.76027174,
-0.25562836,
3.02224078
]
] |
agm004274677
|
[
[
11.181487176307991,
2.7378358393254096,
0.6538854075149191
],
[
4.334651569555521,
0.7711019770721735,
2.2099169574894275
],
[
7.90152612653377,
1.7956764461586998,
1.399298804773246
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.719714,
0.03488637,
-0.02760131
],
[
0.03488637,
4.463608,
-0.19079185
],
[
-0.02760131,
-0.19079185,
4.3734064
]
] | -20.292349 | -20.292349 |
[
0.032,
3.432,
-0.277
] |
[
[
-0.00214887,
-0.00061726,
0.00048836
],
[
-0.00602492,
-0.00173064,
0.00136924
],
[
0.00817379,
0.0023479,
-0.0018576
]
] | 3.211896 |
[
9.561,
11.501,
9.984
] | 2.243034 |
pbe
| true |
2d9a05fac378c14d63b1a44b7f59cbfb_107_Zr1Mn1Ag1
| 42 |
[
"Si",
"Sr",
"Tc"
] | 4 |
A2BC
|
Si2SrTc
|
Sr Si2 Tc
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.28799446,
0,
0
],
[
0,
3.28799446,
0
],
[
0,
0,
7.13142452
]
] |
agm004274678
|
[
[
0,
0,
6.916778911199309
],
[
1.64399723,
1.64399723,
1.282013618647573
],
[
0,
0,
3.592267188913898
],
[
1.64399723,
1.64399723,
6.0375017238677104
]
] |
[{"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
] |
[
[
2.4946241,
0,
0
],
[
0,
2.4946241,
0
],
[
0,
0,
2.253348
]
] | -23.074787 | -23.074787 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00439301
],
[
0,
0,
-0.00874726
],
[
0,
0,
-0.00355492
],
[
0,
0,
0.0166952
]
] | -0.000327 |
[
1.594,
1.579,
8.116,
11.559
] | 2.858385 |
pbe
| true |
7f48b1eeae7660c9f22972926baf4548_99_Sr1Si2Tc1
| 99 |
[
"Ag",
"Mn",
"Zr"
] | 3 |
ABC
|
AgMnZr
|
Zr Mn Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.56020523,
0,
0
],
[
2.28010262,
3.94925358,
0
],
[
2.28010262,
1.31641786,
3.72339198
]
] |
agm004274679
|
[
[
0,
0,
0
],
[
4.560205235,
2.63283572,
1.86169599
],
[
6.8403078525,
3.94925358,
2.792543985
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Mn",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.7977152,
0,
0
],
[
0,
3.7977152,
0
],
[
0,
0,
3.7977152
]
] | -18.020883 | -18.020884 |
[
0.019,
3.538,
-0.328
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.296309 |
[
9.562,
11.476,
9.989
] | 4.414226 |
pbe
| true |
b538cc50d0da297c8e21588eb925a691_216_Zr1Mn1Ag1
| 216 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.88100739,
0.02500361,
-1e-8
],
[
1.65191965,
4.59304036,
-1e-8
],
[
-3.26646258,
-2.30902132,
2.79705217
]
] |
agm004274680
|
[
[
0.8259602950000002,
2.2965205125,
1.3985260750000001
],
[
2.4405041649999997,
0.012502137500000066,
1.3985260750000001
],
[
0,
0,
0
],
[
3.26646352,
2.3090219849999998,
-1e-8
]
] |
[{"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
] |
[
[
10.603793,
-0.05621157,
0.00000357
],
[
-0.05621157,
10.643578,
0.00000252
],
[
0.00000357,
0.00000252,
10.683326
]
] | -45.025744 | -45.025745 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 |
[
10.751,
12.786,
10.114,
10.114
] | 4.103243 |
pbe
| true |
99e29324081c6d463c0afd574910db7b_139_Mo1Ru1W2
| 139 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.96789304,
-0.05610894,
0
],
[
-0.51488861,
2.92342728,
0
],
[
0,
0,
9.90339802
]
] |
agm004274681
|
[
[
0,
0,
0.1595430488643386
],
[
1.226502215,
1.4336591699999999,
2.65889916037063
],
[
0,
0,
4.833996134192498
],
[
1.226502215,
1.4336591699999999,
7.202658686572532
]
] |
[{"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
] |
[
[
6.2123904,
0.09278029,
0
],
[
0.09278029,
6.2414675,
0
],
[
0,
0,
6.3494096
]
] | -13.072929 | -13.072929 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00042877
],
[
0,
0,
0.00307579
],
[
0,
0,
-0.00051579
],
[
0,
0,
-0.00213123
]
] | 0.000004 |
[
10.301,
10.362,
10.355,
11.343
] | 3.193293 |
pbe
| true |
174e3ad5f8fb5d0040767b729e08f4d0_35_Tl1Cd2Mo1
| 35 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
As2BeCu
|
Be Cu As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.47433175,
0,
0
],
[
0,
4.15313509,
0
],
[
0,
0,
4.15313509
]
] |
agm004274682
|
[
[
1.737165875,
2.076567545,
0
],
[
0,
0,
0
],
[
0,
2.076567545,
2.076567545
],
[
1.737165875,
0,
2.076567545
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-1.64767,
0,
0
],
[
0,
-2.051853,
0
],
[
0,
0,
-2.051853
]
] | -15.42769 | -15.427691 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00001 |
[
2.618,
2.692,
2.692,
15.321
] | 1.928794 |
pbe
| true |
a3e2d27e26636db5bd5812d9cf60417e_123_Be1Cu1As2
| 123 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRuW2
|
Mo Ru W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.74763975,
0.1366181,
0
],
[
-1.38478193,
4.54325068,
0
],
[
0,
0,
2.87532296
]
] |
agm004274683
|
[
[
2.373819875,
0.06830905,
1.43766148
],
[
-0.692390965,
2.27162534,
1.43766148
],
[
0,
0,
0
],
[
1.6814289100000002,
2.33993439,
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",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
10.301648,
0.01995146,
0
],
[
0.01995146,
10.315076,
0
],
[
0,
0,
10.380165
]
] | -45.023564 | -45.023563 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
10.81,
12.78,
10.097,
10.097
] | 4.763862 |
pbe
| true |
30d14ee9da99ac2b402642e78a8f9857_65_Mo1Ru1W2
| 65 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.57416331,
0.00244723,
0.0014331
],
[
9.17300928,
2.74235478,
0.0014331
],
[
9.17300928,
1.34303422,
2.39097697
]
] |
agm004274684
|
[
[
27.917347692338378,
4.087421273744292,
2.393600170979813
],
[
6.862682703807636,
1.0047757970288327,
0.5883982487964733
],
[
13.967476102306437,
2.0449993885611977,
1.197554780456897
],
[
21.052947897345735,
3.082394074787315,
1.805054700828385
]
] |
[{"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
] |
[
[
9.595404,
-0.17894132,
-0.10478832
],
[
-0.17894132,
10.791386,
-0.01534222
],
[
-0.10478832,
-0.01534222,
10.8086
]
] | -42.788419 | -42.788418 |
[
0,
0,
0.002,
0
] |
[
[
-0.00263948,
-0.00038645,
-0.00022631
],
[
0.01134197,
0.0016606,
0.00097245
],
[
-0.00124339,
-0.00018205,
-0.00010661
],
[
-0.0074591,
-0.0010921,
-0.00063953
]
] | 0.002814 |
[
10.674,
10.713,
12.75,
10.152
] | 4.976389 |
pbe
| true |
7e5201d78b87ad5290c090560c7f43b8_160_Mo2Ru1W1
| 160 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
As2BeCu
|
Be Cu As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9593513,
0.01192004,
0.02091309
],
[
-1.8764278,
3.85924644,
-0.04474761
],
[
1.20649693,
1.86609814,
3.27396587
]
] |
agm004274685
|
[
[
-0.3349654350000001,
2.86267229,
1.61460913
],
[
0,
0,
0
],
[
3.082924115,
0.93900909,
1.64743948
],
[
1.5414617499999999,
1.9355832400000001,
-0.01191726
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.0193908,
-0.04193722,
-0.07357758
],
[
-0.04193557,
-2.745226,
0.05744544
],
[
-0.07357467,
0.05744544,
-2.677184
]
] | -15.918447 | -15.918448 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
2.671,
2.74,
2.74,
15.351
] | 1.170319 |
pbe
| true |
a3e2d27e26636db5bd5812d9cf60417e_12_Be1Cu1As2
| 12 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.7378131,
0.01763809,
0
],
[
-0.88902172,
2.58951194,
0
],
[
0,
0,
8.73858866
]
] |
agm004274686
|
[
[
0,
0,
0.0033533460123884
],
[
0.9243956899999999,
1.303575015,
2.2287953013832995
],
[
0,
0,
4.371488676998412
],
[
0.9243956899999999,
1.303575015,
6.504245665605899
]
] |
[{"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
] |
[
[
11.447749,
0.15086941,
0
],
[
0.15086941,
11.553518,
0
],
[
0,
0,
11.224269
]
] | -43.439308 | -43.43931 |
[
-0.007,
-0.003,
0.285,
-0.004
] |
[
[
0,
0,
-0.00741724
],
[
0,
0,
0.00239285
],
[
0,
0,
0.00249023
],
[
0,
0,
0.00253416
]
] | 0.270997 |
[
10.742,
10.688,
12.75,
10.13
] | 4.105607 |
pbe
| true |
7e5201d78b87ad5290c090560c7f43b8_35_Mo2Ru1W1
| 35 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.29382621,
0.01091456,
0.00639809
],
[
8.8794294,
2.74427738,
0.00639809
],
[
8.8794294,
1.34618325,
2.39142007
]
] |
agm004274687
|
[
[
20.188895624034906,
3.060776983700826,
1.7942200898327252
],
[
0.029095162728255,
0.0044110290168450006,
0.002585734576875
],
[
6.741256954480799,
1.0220214375135888,
0.5991065030845251
],
[
13.619780044282887,
2.0648533757824925,
1.2104120715480375
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.300582,
-0.05415026,
-0.03174275
],
[
-0.05415026,
10.649549,
-0.00481242
],
[
-0.03174275,
-0.00481242,
10.654937
]
] | -41.578556 | -41.578556 |
[
0,
0,
0,
0
] |
[
[
0.01209732,
0.00183404,
0.00107511
],
[
-0.01021666,
-0.00154892,
-0.00090797
],
[
0.01459882,
0.00221328,
0.00129742
],
[
-0.01647949,
-0.0024984,
-0.00146456
]
] | -0.000011 |
[
10.768,
12.691,
12.712,
10.192
] | 4.516215 |
pbe
| true |
f6ff3e18f990c6c99247af71fa1afa46_160_Mo1Ru2W1
| 160 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTc2Te
|
Tc2 Te As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.03652628,
0,
0
],
[
0,
4.05849022,
0
],
[
0,
0,
5.6593635
]
] |
agm004274688
|
[
[
1.51826314,
2.02924511,
4.71684687741015
],
[
0,
0,
2.51632573587402
],
[
0,
0,
5.451124333742115
],
[
1.51826314,
2.02924511,
1.464111802973715
]
] |
[{"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",
"Te",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.907422,
0,
0
],
[
0,
2.8186543,
0
],
[
0,
0,
3.6792312
]
] | -27.920117 | -27.920116 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00071285
],
[
0,
0,
-0.00903348
],
[
0,
0,
0.00549982
],
[
0,
0,
0.00282082
]
] | -0.000024 |
[
2.785,
3.411,
11.372,
11.459
] | 3.073698 |
pbe
| true |
08ec8cdbf4cb549a6fd6c1a43da0a486_25_Tc2Te1As1
| 25 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
2.69174323,
-4.37371059,
-0.00852109
],
[
2.69174323,
4.37371059,
-0.00852109
],
[
-4.40655497,
0,
2.63764513
]
] |
agm004274689
|
[
[
0,
0,
0
],
[
-0.85740587,
2.186855295,
1.31456202
],
[
2.69174323,
0,
-0.00852109
],
[
-0.85740587,
-2.186855295,
1.31456202
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
6.794137,
0,
-0.14162382
],
[
0,
6.8469324,
0
],
[
-0.14162382,
0,
6.467029
]
] | -23.07306 | -23.073061 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
2.247,
8.721,
8.721,
8.721
] | 1.786715 |
pbe
| true |
a852ce255395506a2a9057a5fab6c98b_166_P1Pt3
| 166 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
KLi2Sc
|
K Li2 Sc
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.32295716,
0.00301515,
0.00407414
],
[
5.4912278,
3.13467918,
0.00407414
],
[
1.44102394,
0.38271727,
5.80289748
]
] |
agm004274690
|
[
[
9.784251432500904,
2.598570305284825,
4.693734304056583
],
[
12.885807509991654,
3.422303380924864,
5.683791432234538
],
[
3.6776333819890965,
0.9767317373683664,
1.6835324489840704
],
[
6.790329911108104,
1.8034235725947718,
2.4665561566958347
]
] |
[{"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
] |
[
[
1.2406305,
0.03097816,
-0.03000721
],
[
0.03097816,
1.1322175,
-0.00796953
],
[
-0.03000712,
-0.0079695,
1.0375012
]
] | -9.720891 | -9.720891 |
[
0.001,
0.002,
0.001,
0.112
] |
[
[
-0.00167546,
-0.00044498,
0.00154953
],
[
0.00035911,
0.00009537,
-0.00089913
],
[
0.00308078,
0.00081822,
-0.00290025
],
[
-0.00176442,
-0.00046861,
0.00224986
]
] | 0.219976 |
[
7.585,
2.21,
2.211,
9.221
] | 4.359817 |
pbe
| true |
d48ff0a87a3c8d0b3ce8800ffc1dad7c_8_K1Li2Sc1
| 8 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
MoRu2W
|
Mo Ru2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.2229268,
0.01248579,
0.00732077
],
[
8.80624714,
2.7409024,
0.00732077
],
[
8.80624714,
1.34487675,
2.38828517
]
] |
agm004274691
|
[
[
20.12656581,
3.073698705,
1.8021950325
],
[
0.0023191170897336,
0.0003541720561148,
0.0002076609262782
],
[
13.415391422910266,
2.048778297943885,
1.2012556940737218
],
[
6.70885527,
1.024566235,
0.6007316775
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Mo",
"Ru",
"Ru",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.4605255,
-0.10341515,
-0.06063518
],
[
-0.10341515,
11.121894,
-0.00926011
],
[
-0.06063518,
-0.00926011,
11.132258
]
] | -41.783538 | -41.78354 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00441076,
0.0006736,
0.00039495
],
[
-0.00441076,
-0.0006736,
-0.00039495
],
[
0,
0,
0
]
] | -0.000004 |
[
10.741,
12.739,
12.739,
10.184
] | 4.568411 |
pbe
| true |
168c360c7ea4a99f7b04eb99c9792142_166_Mo1Ru2W1
| 166 |
[
"Mo",
"Ru",
"W"
] | 4 |
A2BC
|
Mo2RuW
|
Mo2 Ru W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.46674184,
0,
0
],
[
0,
4.46674184,
0
],
[
0,
0,
3.1153863
]
] |
agm004274692
|
[
[
0,
0,
0
],
[
2.23337092,
2.23337092,
0
],
[
2.23337092,
0,
1.55769315
],
[
0,
2.23337092,
1.55769315
]
] |
[{"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
] |
[
[
11.485683,
0,
0
],
[
0,
11.485683,
0
],
[
0,
0,
10.959316
]
] | -43.275468 | -43.275467 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000094 |
[
10.711,
10.711,
12.726,
10.144
] | 5.587674 |
pbe
| true |
80214696fc7d27614a069391344d4432_123_Mo2Ru1W1
| 123 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55746444,
0,
0
],
[
0,
3.96389313,
-0.00129788
],
[
0,
1.98352641,
5.52528024
]
] |
agm004274693
|
[
[
0,
3.7183043554922848,
2.578156600130389
],
[
2.27873222,
3.7173848132600096,
4.2561471745608275
],
[
0,
5.698189412289795,
5.088119668127222
],
[
2.27873222,
1.7346702293189804,
1.8875324571945409
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.6976917,
0,
0
],
[
0,
2.7623954,
0.03825727
],
[
0,
0.03825719,
2.8154848
]
] | -28.09637 | -28.09637 |
[
0.001,
0,
0,
0
] |
[
[
0,
0.00083238,
-0.00553109
],
[
0,
-0.00212853,
-0.00188509
],
[
0,
-0.00051285,
0.00691556
],
[
0,
0.00180899,
0.00050063
]
] | 0.001103 |
[
10.53,
3.51,
9.13,
9.173
] | 4.258807 |
pbe
| true |
497e1dbaa94a59347ddbd62ef7d62020_38_Y2Te1Mo1
| 6 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.026303,
0,
0
],
[
2.5131515,
4.35290609,
0
],
[
2.5131515,
1.4509687,
4.10395921
]
] |
agm004274694
|
[
[
5.026303,
2.901937395,
2.051979605
],
[
7.539454500000001,
4.3529060925,
3.0779694075000004
],
[
0,
0,
0
],
[
2.5131515,
1.4509686975,
1.0259898025
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.8659506,
0,
0
],
[
0,
2.8659506,
0
],
[
0,
0,
2.8659506
]
] | -26.393833 | -26.393833 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000009 |
[
10.498,
3.349,
9.327,
9.414
] | 4.786983 |
pbe
| true |
bcdb46556b181c072d74756d4354ff48_216_Y2Te1Mo1
| 216 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.91465466,
-0.00674375,
-0.00398703
],
[
8.29218363,
3.27273645,
-0.00398703
],
[
8.29218363,
1.57392141,
2.86942349
]
] |
agm004274695
|
[
[
25.292185838725263,
4.800655001499312,
2.838238697105072
],
[
12.956347041274737,
2.459216163500688,
1.4539354478949278
],
[
6.37475548,
1.2099785275000001,
0.7153623575
],
[
19.12426644,
3.6299355825,
2.1460870725
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.308303,
-0.10940747,
-0.06468378
],
[
-0.10940747,
4.8639483,
-0.01227749
],
[
-0.06468378,
-0.01227749,
4.877456
]
] | -28.986141 | -28.986141 |
[
0.001,
0.001,
0,
0
] |
[
[
0.00348541,
0.00066156,
0.00039113
],
[
-0.00348541,
-0.00066156,
-0.00039113
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001306 |
[
10.502,
10.502,
3.476,
9.319
] | 5.138562 |
pbe
| true |
d2301bf91993d1efadc6d4e7be171d99_166_Y1Te1Mo2
| 166 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.11029766,
-0.01283625,
0
],
[
1.27752665,
4.94805342,
0
],
[
-3.19391245,
-2.46760881,
3.13450746
]
] |
agm004274696
|
[
[
0,
0,
0
],
[
0.6387631775,
2.4740265975,
1.56725373
],
[
3.1939121549999996,
2.467608585,
0
],
[
2.555148682499999,
-0.006418237500000146,
1.56725373
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.5588503,
0.04853075,
-4.1e-7
],
[
0.04853075,
4.5335298,
-3.2e-7
],
[
-4.1e-7,
-3.2e-7,
4.4960337
]
] | -29.963066 | -29.963066 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000052 |
[
10.539,
10.476,
3.42,
9.469
] | 4.131614 |
pbe
| true |
e966adf9084c88ee3af5895b7d15ba28_119_Y1Te1Mo2
| 119 |
[
"P",
"Pb",
"Re"
] | 4 |
A2BC
|
PPb2Re
|
Re P Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.21491871,
-3.89284291,
0
],
[
3.21491871,
3.89284291,
0
],
[
0,
0,
3.34080862
]
] |
agm004274698
|
[
[
3.21491871,
0,
1.67040431
],
[
0,
0,
1.67040431
],
[
1.607459355,
1.946421455,
0
],
[
1.607459355,
-1.946421455,
0
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Re",
"P",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.1756935,
0,
0
],
[
0,
5.751594,
0
],
[
0,
0,
6.4470215
]
] | -21.153102 | -21.153101 |
[
0.679,
0,
-0.006,
-0.006
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.755869 |
[
11.012,
2.397,
12.016,
12.016
] | 3.585609 |
pbe
| true |
6690c000a7de87d6f8de01636dfddc73_65_Re1P1Pb2
| 65 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.71211896,
0,
0
],
[
0,
4.71211896,
0
],
[
0,
0,
2.79047499
]
] |
agm004274699
|
[
[
0,
0,
0
],
[
0,
2.35605948,
1.395237495
],
[
2.35605948,
2.35605948,
0
],
[
2.35605948,
0,
1.395237495
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
6.4304876,
0,
0
],
[
0,
6.4304876,
0
],
[
0,
0,
7.3597655
]
] | -23.264521 | -23.26452 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000015 |
[
2.267,
8.695,
8.744,
8.695
] | 3.234417 |
pbe
| true |
919ba2a27549aa5bedf95afa5ad3488c_123_P1Pt3
| 123 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNi2Tl
|
Tl Fe Ni2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.37113701,
-0.12250163,
0.12607391
],
[
3.34800957,
2.81294816,
0.12607391
],
[
1.02657148,
0.35780324,
4.62324557
]
] |
agm004274700
|
[
[
6.559288545,
2.2861873275,
3.6565450425
],
[
1.074998013314038,
0.37468191929881395,
4.376923805761388
],
[
4.324432496685962,
1.507246205701186,
2.684018459238612
],
[
2.186429515,
0.7620624425,
1.2188483475
]
] |
[{"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",
"Ni",
"Ni",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-4.2666197,
0.08189494,
-0.04181732
],
[
0.08189494,
-4.47304,
-0.01457509
],
[
-0.04181799,
-0.01457532,
-4.503538
]
] | -21.134885 | -21.134886 |
[
2.788,
0.399,
0.399,
-0.049
] |
[
[
0,
0,
0
],
[
-0.00395283,
-0.00137773,
-0.00228578
],
[
0.00395283,
0.00137773,
0.00228578
],
[
0,
0,
0
]
] | 3.452927 |
[
12.626,
14.514,
14.514,
11.402
] | 2.787664 |
pbe
| true |
1c4f97a6bb90abe9c5d271a45bbd02ff_12_Tl1Fe1Ni2
| 12 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
K2LiSc
|
K2 Li Sc
| 3 |
[
1,
1,
1
] | 3 |
[
[
13.33431908,
-0.00866108,
-0.00506451
],
[
12.8293835,
3.6347021,
-0.00506451
],
[
12.8293835,
1.77803087,
3.1701248
]
] |
agm004274701
|
[
[
38.935600912777424,
5.396104991056887,
3.155337187821293
],
[
19.554028207222576,
2.7100028439431134,
1.584656482178707
],
[
9.74827152,
1.3510179725,
0.789998945
],
[
29.244814560000002,
4.0530539175,
2.369996835
]
] |
[{"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",
"K",
"Li",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.1343341,
-0.01068366,
-0.0062472
],
[
-0.01068366,
1.2099413,
-0.0008658
],
[
-0.0062472,
-0.0008658,
1.2109157
]
] | -8.544193 | -8.544192 |
[
-0.002,
-0.002,
-0.03,
0.531
] |
[
[
0.00063517,
0.00008803,
0.00005147
],
[
-0.00063517,
-0.00008803,
-0.00005147
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.731352 |
[
7.572,
7.572,
2.147,
9.155
] | 3.622275 |
pbe
| true |
976aaa7345cd90b9513b17d9d536491d_166_K2Li1Sc1
| 166 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.38572431,
-0.04517644,
0.20205422
],
[
2.74274074,
3.42257094,
0.20205422
],
[
1.70675847,
0.80864487,
6.5236681
]
] |
agm004274703
|
[
[
1.7054397817997784,
0.8080200886167984,
5.999006534204574
],
[
6.607559868310826,
3.13059490666095,
5.7245708892462615
],
[
4.574142814277227,
2.1671825125272224,
4.066910617857079
],
[
2.0724513568968175,
0.981906450968974,
1.1248448727331688
]
] |
[{"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
] |
[
[
6.483297,
0.09095238,
0.08302642
],
[
0.09095238,
6.334421,
0.03933708
],
[
0.08302653,
0.03933713,
5.9560246
]
] | -30.331207 | -30.331207 |
[
0,
0,
0,
0
] |
[
[
0.00392731,
0.00186072,
0.01474448
],
[
-0.00321418,
-0.00152285,
-0.01396249
],
[
0.0018408,
0.00087215,
-0.00319372
],
[
-0.00255393,
-0.00121003,
0.00241173
]
] | -0 |
[
11.399,
11.394,
2.37,
3.315
] | 2.546423 |
pbe
| true |
3443d2ef0caed84d379ad0841504a191_8_Re2Sb1Te1
| 8 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.96572831,
-0.00209154,
0
],
[
-1.16308979,
2.72814423,
0
],
[
0,
0,
9.97024237
]
] |
agm004274704
|
[
[
0.90131926,
1.363026345,
7.752707722798891
],
[
0,
0,
0.2434526802736941
],
[
0.90131926,
1.363026345,
2.164735334384723
],
[
0,
0,
4.7944678175426905
]
] |
[{"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
] |
[
[
5.7152753,
0.0353338,
0
],
[
0.0353338,
5.745344,
0
],
[
0,
0,
5.940063
]
] | -23.30384 | -23.303839 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00128089
],
[
0,
0,
-0.0115794
],
[
0,
0,
0.01600067
],
[
0,
0,
-0.00314037
]
] | 0.000008 |
[
10.331,
10.592,
10.591,
11.347
] | 2.379583 |
pbe
| true |
169fec861a546ee9198417ea477491da_35_Tl1Cd1Mo2
| 35 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.54243816,
0,
0
],
[
0,
4.57789716,
-0.01427113
],
[
0,
1.45056872,
4.34261938
]
] |
agm004274705
|
[
[
0,
3.3777495100618817,
2.4251057088278674
],
[
0,
5.644395536351255,
4.052423894646765
],
[
2.27121908,
1.7642088060598131,
1.2671357217927783
],
[
2.27121908,
4.284810816253765,
3.0762053433014946
]
] |
[{"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",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.2572637,
0,
0
],
[
0,
1.4502519,
0.10155468
],
[
0,
0.1015545,
1.3796822
]
] | -20.586988 | -20.586988 |
[
0,
0,
0,
0
] |
[
[
0,
0.00244455,
0.00160147
],
[
0,
-0.00230559,
-0.00072081
],
[
0,
0.00288874,
-0.00057489
],
[
0,
-0.0030277,
-0.00030577
]
] | 0.000008 |
[
2.738,
3.339,
3.31,
11.374
] | 2.453002 |
pbe
| true |
e256435c092a3174bde0c72ba3a6f4e0_38_Tc1Te2As1
| 6 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTc2Te
|
Tc2 Te As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.30370804,
0.0021823,
0.00481893
],
[
3.1565846,
2.92538567,
0.00481893
],
[
1.17335013,
0.46044605,
5.47202235
]
] |
agm004274706
|
[
[
6.4752320775,
2.5410105149999995,
4.1112451575
],
[
2.1584106925,
0.8470035049999999,
1.3704150524999998
],
[
1.1470246844059202,
0.450115418774174,
5.254988336281125
],
[
4.34314683059408,
1.7043376412258258,
2.9578641187188746
]
] |
[{"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",
"Te",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.0393167,
-0.10099022,
0.1563889
],
[
-0.10099022,
3.2570386,
0.06137013
],
[
0.15638891,
0.06137013,
3.1851633
]
] | -27.719663 | -27.719664 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00032564,
0.00012779,
0.00060918
],
[
-0.00032564,
-0.00012779,
-0.00060918
]
] | -0.000018 |
[
2.809,
3.398,
11.424,
11.424
] | 3.384693 |
pbe
| true |
08ec8cdbf4cb549a6fd6c1a43da0a486_12_Tc2Te1As1
| 12 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.32039843,
0,
0
],
[
0,
3.32039843,
0
],
[
0,
0,
7.53168451
]
] |
agm004274707
|
[
[
0,
0,
0.7371984931155312
],
[
1.660199215,
1.660199215,
2.0085806556669814
],
[
1.660199215,
1.660199215,
5.077584982553103
],
[
0,
0,
3.47416270898123
]
] |
[{"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
] |
[
[
1.7358617,
0,
0
],
[
0,
1.7358617,
0
],
[
0,
0,
1.7106092
]
] | -22.242883 | -22.242884 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00018492
],
[
0,
0,
0.00774486
],
[
0,
0,
-0.00549073
],
[
0,
0,
-0.0020692
]
] | 0.000017 |
[
2.683,
2.732,
3.331,
11.332
] | 1.971307 |
pbe
| true |
5e95c133fc6f7c7d4233bb7fbf4a64a1_99_Tc1Te1As2
| 99 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
K2LiSc
|
K2 Li Sc
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.41510987,
1.99607301,
-0.28979522
],
[
7.652516,
7.3415133,
0.28979534
],
[
-8.49561131,
-5.71017932,
2.7859014
]
] |
agm004274708
|
[
[
16.383712479016737,
8.467317756732077,
1.0881592920092467e-7
],
[
2.222115015983265,
-0.17111761173207718,
2.785901471184071
],
[
5.4766557475,
0.4773434224999997,
1.24805312
],
[
4.0953588125,
3.1500635675,
1.5378484000000001
]
] |
[{"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",
"K",
"Li",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.2141755,
0.06948533,
0.020707
],
[
0.06948533,
1.1156367,
-0.040067
],
[
0.020707,
-0.040067,
1.0311112
]
] | -8.572788 | -8.572788 |
[
0.004,
0.004,
0.054,
0.695
] |
[
[
-0.001942,
-0.00100365,
0
],
[
0.001942,
0.00100365,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.487145 |
[
7.553,
7.553,
2.259,
9.217
] | 4.155029 |
pbe
| true |
1e7d4bc53b1965392ba4a68f583fed93_71_K2Li1Sc1
| 71 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.59126452,
0.00718954,
-0.00365597
],
[
5.62451746,
3.43651322,
-0.00365597
],
[
1.79000001,
0.50461182,
4.48607172
]
] |
agm004274709
|
[
[
7.125296243196077,
2.008664069157329,
2.1860891495935646
],
[
2.914065438107449,
0.821492656738902,
1.373070276076003
],
[
1.8731780390640163,
0.5280602090352409,
4.4503200677984704
],
[
10.886133152474637,
3.0688667206315,
3.1947318966050813
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.8847458,
0.07375239,
-0.03272642
],
[
0.07375239,
2.6439166,
-0.00922578
],
[
-0.03272635,
-0.00922576,
2.5869718
]
] | -27.640888 | -27.640888 |
[
0,
0,
0,
0
] |
[
[
0.00079673,
0.0002246,
0.00316951
],
[
-0.00193281,
-0.00054487,
-0.00091532
],
[
0.00351784,
0.0009917,
-0.00301734
],
[
-0.00238176,
-0.00067143,
0.00076315
]
] | -0.000013 |
[
10.561,
3.462,
9.209,
9.103
] | 4.029284 |
pbe
| true |
497e1dbaa94a59347ddbd62ef7d62020_44_Y2Te1Mo1
| 8 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.85987954,
-0.00277231,
-0.00163583
],
[
9.22861517,
3.47129576,
-0.00163583
],
[
9.22861517,
1.67690898,
3.03938698
]
] |
agm004274710
|
[
[
13.912964610406142,
2.52809059989515,
1.491725856885785
],
[
21.601846592138607,
3.9252184447530554,
2.3161155095493746
],
[
0.2124522317567868,
0.0386041728036423,
0.0227787891609852
],
[
6.748401668869558,
1.226235479002476,
0.7235528547650089
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.9172633,
-0.01504987,
-0.00888033
],
[
-0.01504987,
2.9973533,
-0.00161362
],
[
-0.00888033,
-0.00161362,
2.999136
]
] | -26.502962 | -26.502962 |
[
-0.019,
-0.002,
0.138,
0.044
] |
[
[
0.00995264,
0.00180847,
0.00106711
],
[
-0.0011422,
-0.00020755,
-0.00012247
],
[
-0.00094298,
-0.00017135,
-0.0001011
],
[
-0.00786746,
-0.00142958,
-0.00084354
]
] | 0.341431 |
[
10.47,
3.459,
9.099,
9.139
] | 4.449498 |
pbe
| true |
d834fdea45845ca0fd5a7d0799680c48_160_Y2Te1Mo1
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.5886897,
0.00389146,
0.00009014
],
[
2.22015413,
5.1287799,
-0.00009016
],
[
-3.35058354,
-3.40895043,
2.89587891
]
] |
agm004274711
|
[
[
7.557710631542817,
4.967604135795264,
-1.9356798000002102e-8
],
[
3.2264260767558532,
-0.31737525976994574,
1.447984519602599
],
[
4.039541307151145,
2.6551482429571966,
-1.0346067600003304e-8
],
[
1.347848175727061,
2.1173509536709116,
1.447894370100266
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.5077972,
0.17742662,
-0.08122933
],
[
0.17742662,
4.3544807,
0.1235743
],
[
-0.08122933,
0.1235743,
4.3408194
]
] | -30.555188 | -30.555187 |
[
0,
0,
0,
0
] |
[
[
0.02664733,
0.01751501,
0
],
[
-0.02493741,
-0.0163911,
0
],
[
0.00064884,
0.00042647,
0
],
[
-0.00235876,
-0.00155039,
0
]
] | -0.000005 |
[
10.588,
10.639,
3.385,
9.311
] | 3.489961 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_44_Y1Te1Mo2
| 44 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
K2LiSc
|
K2 Li Sc
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27133663,
-0.33015579,
-0.10922631
],
[
4.35357634,
2.99037886,
-0.10922631
],
[
0.73439475,
0.20297886,
9.91647371
]
] |
agm004274712
|
[
[
0.7561857060466278,
0.2090016473096497,
9.402660974112719
],
[
2.5447640589303377,
0.7033455866236924,
3.0408310611127862
],
[
5.138871246854192,
1.4203290866619362,
5.419096662711714
],
[
7.833535318168843,
2.1651054344047216,
6.60091664706278
]
] |
[{"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",
"K",
"Li",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.062587,
-0.16232724,
-0.13866565
],
[
-0.16232724,
1.6050353,
-0.0383257
],
[
-0.13866566,
-0.03832571,
1.8379949
]
] | -8.465227 | -8.465227 |
[
0.011,
0.001,
0.025,
0.687
] |
[
[
0.00060466,
0.00016712,
-0.00805972
],
[
-0.00047864,
-0.00013229,
0.00622184
],
[
0.00716007,
0.00197897,
0.00406725
],
[
-0.00728609,
-0.0020138,
-0.00222936
]
] | 1.319765 |
[
7.559,
7.557,
2.214,
9.228
] | 3.387759 |
pbe
| true |
1133fe2313971f19644bf7d4f099b884_8_K2Li1Sc1
| 8 |
[
"As",
"Au",
"Ni"
] | 4 |
A2BC
|
AsAuNi2
|
Ni2 As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42039731,
0,
0
],
[
0,
4.41837933,
0
],
[
0,
0,
2.87374837
]
] |
agm004274713
|
[
[
2.210198655,
0,
1.436874185
],
[
0,
2.209189665,
1.436874185
],
[
0,
0,
0
],
[
2.210198655,
2.209189665,
0
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"As",
"Au",
"Ni",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-6.903523,
0,
0
],
[
0,
-6.2390766,
0
],
[
0,
0,
-5.5135837
]
] | -19.248475 | -19.248474 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
2.662,
9.772,
14.503,
14.503
] | 2.369836 |
pbe
| true |
5e38e3b0d4e07b397eb21a071dbe124c_123_Ni2As1Au1
| 47 |
[
"Mo",
"Te",
"Y"
] | 3 |
ABC
|
MoTeY
|
Y Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.63935578,
0,
0
],
[
-2.31967789,
4.01779996,
0
],
[
0,
0,
3.73054799
]
] |
agm004274714
|
[
[
0,
0,
0.6208122795475484
],
[
2.319677913196779,
1.3392666399406665,
0.6214716912102608
],
[
-2.319677896694349e-8,
2.678533320059333,
2.4882640192421905
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.8214114,
0,
0
],
[
0,
2.8214114,
0
],
[
0,
0,
3.0733755
]
] | -20.67793 | -20.67793 |
[
0,
0,
0
] |
[
[
0,
0,
0.00321767
],
[
0,
0,
0.00046135
],
[
0,
0,
-0.00367902
]
] | 0.000188 |
[
10.609,
3.47,
9.097
] | 3.334041 |
pbe
| true |
a0be815f398babef91293b8e53afb816_187_Y1Te1Mo1
| 156 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.53100522,
-0.00089279,
0.0009925
],
[
2.591032,
4.88657065,
-0.0009925
],
[
-3.66519796,
-3.10085639,
2.74645847
]
] |
agm004274715
|
[
[
1.493426325,
2.1142765949999998,
1.3727329849999999
],
[
8.10915160795047,
4.87792673207511,
1.0814594157693147e-19
],
[
0.40870626204953053,
-0.6502663320751099,
2.74645847
],
[
2.963412934999999,
-0.32945512499999996,
1.373725485
]
] |
[{"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
] |
[
[
6.336494,
0.15992782,
0.08430855
],
[
0.15992782,
6.166829,
-0.14015213
],
[
0.08430855,
-0.14015213,
5.979298
]
] | -22.218988 | -22.218988 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00318578,
-0.00191635,
0
],
[
0.00318578,
0.00191635,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
10.447,
10.437,
10.437,
11.437
] | 2.934526 |
pbe
| true |
b18471d14de353a7a3dc83c1d4ec3a6e_71_Tl1Cd1Mo2
| 71 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.11936373,
0.01332515,
0
],
[
-1.46410769,
2.75445027,
0
],
[
0,
0,
8.88053218
]
] |
agm004274716
|
[
[
0,
0,
0.09196501514964399
],
[
0,
0,
4.348301074850355
],
[
0.8276280199999999,
1.38388771,
2.220133045
],
[
0.8276280199999999,
1.38388771,
6.660399135
]
] |
[{"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
] |
[
[
7.153723,
0.29799497,
0
],
[
0.29799497,
7.473789,
0
],
[
0,
0,
7.8388705
]
] | -27.466488 | -27.466488 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.016939
],
[
0,
0,
0.016939
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 |
[
11.141,
11.141,
2.492,
3.359
] | 3.714591 |
pbe
| true |
c79d08d8a9c8271b4c32c9a9d3eec435_65_Re2Sb1Te1
| 65 |
[
"K",
"Li",
"Sc"
] | 4 |
A2BC
|
KLiSc2
|
K Li Sc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.9294699,
0.00246437,
0
],
[
-4.18810875,
5.52062535,
0
],
[
0,
0,
3.09382172
]
] |
agm004274717
|
[
[
3.46473495,
0.001232185,
1.54691086
],
[
-2.094054375,
2.760312675,
1.54691086
],
[
0,
0,
0
],
[
1.3706805750000002,
2.7615448600000003,
0
]
] |
[{"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",
"Sc",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.0042148,
-0.06529832,
0
],
[
-0.06529832,
1.9050672,
0
],
[
0,
0,
1.8146974
]
] | -13.309757 | -13.309757 |
[
0,
0,
0.2,
0.2
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.549134 |
[
7.603,
2.187,
9.315,
9.315
] | 5.329999 |
pbe
| true |
497048f4e0d775a0221e4c228068c9b0_65_K1Li1Sc2
| 65 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.04084676,
0.00052998,
0
],
[
-1.27310009,
2.76151507,
0
],
[
0,
0,
9.6008518
]
] |
agm004274718
|
[
[
0,
0,
0.192274530845276
],
[
0.883873335,
1.3810225250000001,
2.7550465112928895
],
[
0.883873335,
1.3810225250000001,
6.861261892036966
],
[
0,
0,
4.592694765824867
]
] |
[{"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
] |
[
[
1.6098475,
0.1432525,
0
],
[
0.1432525,
1.7419913,
0
],
[
0,
0,
1.6048173
]
] | -20.981021 | -20.98102 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00438141
],
[
0,
0,
0.00032254
],
[
0,
0,
-0.00352171
],
[
0,
0,
-0.00118225
]
] | 0.000045 |
[
2.569,
2.704,
3.335,
11.367
] | 2.916409 |
pbe
| true |
8ee2b4fa5264b53116971b6c32a85c91_35_Tc1Te1As2
| 35 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.99758286,
0.12087203,
-0.01787601
],
[
4.96618375,
4.93130761,
0.01787601
],
[
-5.70064443,
-3.19207504,
2.50886538
]
] |
agm004274719
|
[
[
5.917690552104479,
1.7142322594273343,
2.50886538
],
[
3.718277396387895,
2.5948855649597675,
1.263370695
],
[
2.808806750023509,
-0.6233124520816097,
1.245494685
],
[
0.36270853648411716,
-0.6315813923054918,
2.50886538
]
] |
[{"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
] |
[
[
1.2803704,
0.04013031,
-0.00713564
],
[
0.04013031,
1.2022868,
0.01689742
],
[
-0.00713564,
0.01689742,
1.1961833
]
] | -22.040122 | -22.040123 |
[
0,
0,
0,
0
] |
[
[
0.00137726,
0.0005816,
0
],
[
0.00757229,
0.0031977,
0
],
[
-0.00691189,
-0.00291882,
0
],
[
-0.00203766,
-0.00086048,
0
]
] | -0.000006 |
[
2.717,
2.664,
3.322,
11.411
] | 3.229769 |
pbe
| true |
3f86e4dd724a735748aa8a4aecaca14b_44_Tc1Te1As2
| 44 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.14698193,
0.02787917,
0
],
[
-1.10175002,
2.94795173,
0
],
[
0,
0,
8.89954762
]
] |
agm004274720
|
[
[
0,
0,
0.1729935004294652
],
[
0,
0,
4.276780309570535
],
[
1.022615955,
1.48791545,
2.224886905
],
[
1.022615955,
1.48791545,
6.674660715
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.520623,
0.04908131,
0
],
[
0.04908131,
4.5583043,
0
],
[
0,
0,
4.3269243
]
] | -28.651733 | -28.651733 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00551867
],
[
0,
0,
0.00551867
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000038 |
[
10.46,
10.46,
3.428,
9.358
] | 5.300292 |
pbe
| true |
a3363a233691063ee6696fa1ce23b32e_65_Y1Te1Mo2
| 65 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.22679059,
0,
0
],
[
0,
3.19370079,
-0.04237852
],
[
0,
0.07901581,
7.0370156
]
] |
agm004274721
|
[
[
0,
2.802407514657828,
0.6399357218437888
],
[
2.113395295,
1.209182218987718,
1.0532467485265764
],
[
0,
1.2363312395665171,
2.9269398346373268
],
[
2.113395295,
2.854854716787937,
5.829454794992309
]
] |
[{"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
] |
[
[
7.6242785,
0,
0
],
[
0,
6.7622395,
0.08433915
],
[
0,
0.08433887,
5.908587
]
] | -30.452085 | -30.452085 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00108057,
-0.01785922
],
[
0,
0.00248501,
0.01132898
],
[
0,
-0.00232172,
0.00658744
],
[
0,
0.00091728,
-0.0000572
]
] | 0.000001 |
[
11.292,
11.288,
2.429,
3.371
] | 3.494613 |
pbe
| true |
9f4cdafdf07d4c1251bb0dd85bcdb6da_6_Re2Sb1Te1
| 6 |
[
"Ba",
"Ir",
"Ru"
] | 4 |
A2BC
|
BaIrRu2
|
Ba Ir Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.1046848,
-0.00468461,
-0.00274329
],
[
9.67951336,
2.90029275,
-0.00274329
],
[
9.67951336,
1.4166901,
2.53074984
]
] |
agm004274722
|
[
[
14.745499520893567,
2.158146015945997,
1.2638010036578082
],
[
7.781096914108707,
1.1388385507780865,
0.6668989460598035
],
[
0.030776614505331194,
0.0045044542495744,
0.0026377889908656
],
[
21.63819393585528,
3.1669582959033606,
1.85455712603889
]
] |
[{"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
] |
[
[
5.8241377,
0.03603982,
0.02110476
],
[
0.03603982,
5.583171,
0.00308889
],
[
0.02110476,
0.00308889,
5.579705
]
] | -25.72279 | -25.72279 |
[
0,
0.05,
0.044,
0.047
] |
[
[
0.0009436,
0.0001381,
0.00008087
],
[
-0.01043687,
-0.00152754,
-0.00089452
],
[
-0.00931838,
-0.00136383,
-0.00079866
],
[
0.01881165,
0.00275327,
0.0016123
]
] | 0.146528 |
[
8.65,
8.002,
12.552,
12.519
] | 6.521619 |
pbe
| true |
39ad7e24095eb7bce8ed5dc1bd2760e9_160_Ba1Ir1Ru2
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48448048,
0,
0
],
[
0,
3.48448048,
0
],
[
0,
0,
7.37347836
]
] |
agm004274724
|
[
[
1.74224024,
1.74224024,
5.53010877
],
[
0,
0,
7.168084074029945
],
[
0,
0,
3.892133465970055
],
[
1.74224024,
1.74224024,
1.84336959
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.859097,
0,
0
],
[
0,
2.859097,
0
],
[
0,
0,
2.2635145
]
] | -24.481845 | -24.481846 |
[
0.001,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00344772
],
[
0,
0,
-0.00344772
],
[
0,
0,
0
]
] | 0.001045 |
[
10.397,
3.424,
3.424,
9.195
] | 4.360822 |
pbe
| true |
4e8230c999aeb766d2f2dbd4021a56f3_123_Y1Te2Mo1
| 123 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.25935286,
-0.00430684,
0.00550872
],
[
3.28533938,
5.32785717,
-0.00550872
],
[
-4.33736846,
-3.44165658,
2.91920914
]
] |
agm004274726
|
[
[
1.556594737440609,
2.104675233971528,
1.45685021
],
[
0.30736237917706555,
0.1714313100888052,
6.0649825812220114e-21
],
[
3.32625799343597,
-0.40375515155585195,
1.46235893
],
[
0.45208623449943275,
-0.7703391107399851,
2.91920914
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.0696049,
0.00369143,
-0.10270356
],
[
0.00369143,
2.065045,
0.1841377
],
[
-0.10270356,
0.1841377,
2.1911454
]
] | -24.36382 | -24.363821 |
[
0.986,
0.005,
-0.02,
0.081
] |
[
[
-0.00077066,
-0.00042983,
0
],
[
-0.00186679,
-0.0010412,
0
],
[
0.00238891,
0.00133241,
0
],
[
0.00024854,
0.00013862,
0
]
] | 1.39427 |
[
10.413,
3.496,
3.354,
9.111
] | 3.308958 |
pbe
| true |
17f805c476e8d24549daf3f486fbc011_44_Y1Te2Mo1
| 44 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.52255068,
0.00131137,
0.00253357
],
[
2.87102332,
3.49437999,
0.00253357
],
[
1.59355351,
0.75343416,
6.18719245
]
] |
agm004274727
|
[
[
2.2467818775,
1.06228138,
1.5480648975000002
],
[
7.382794822654971,
3.490594950886856,
0.246083211757875
],
[
4.50434293234503,
2.129659169113144,
2.855113723242125
],
[
6.7403456324999995,
3.1868441400000003,
4.6441946925
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.9609752,
0.02925885,
-0.2120782
],
[
0.02925885,
1.9129248,
-0.10027085
],
[
-0.21207817,
-0.10027083,
2.0664055
]
] | -24.904028 | -24.904028 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00304844,
0.00144131,
0.00094022
],
[
-0.00304844,
-0.00144131,
-0.00094022
],
[
0,
0,
0
]
] | -0.000009 |
[
10.494,
3.48,
3.48,
9.047
] | 2.312037 |
pbe
| true |
34f3ba5961aad47d9ed2409965913ee2_12_Y1Te2Mo1
| 12 |
[
"Ba",
"Ir",
"Ru"
] | 4 |
A2BC
|
BaIrRu2
|
Ba Ir Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.90186154,
-0.00778775,
-0.00104111
],
[
2.98015226,
5.0941852,
0.00104111
],
[
-3.70830853,
-3.82265732,
2.54318113
]
] |
agm004274729
|
[
[
4.451818176017498,
2.5493899388401142,
3.777324916601765e-20
],
[
1.5756632600195157,
1.746581363553959,
1.27211112
],
[
8.847665276232641,
5.06672733378136,
1.9501731037152583e-20
],
[
3.6215791689102073,
-0.46936238203940794,
1.2710700099999999
]
] |
[{"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
] |
[
[
5.475315,
0.462852,
-0.28438374
],
[
0.462852,
4.932128,
0.4965999
],
[
-0.28438374,
0.4965999,
5.3311496
]
] | -25.851363 | -25.851362 |
[
0,
0,
0,
0
] |
[
[
0.00203886,
0.00116758,
0
],
[
0.00877912,
0.00502748,
0
],
[
0.00478559,
0.00274053,
0
],
[
-0.01560357,
-0.00893558,
0
]
] | 0.000068 |
[
8.41,
7.949,
12.727,
12.469
] | 6.068799 |
pbe
| true |
49cfcb4b499329fdcca7bf111085e1bc_44_Ba1Ir1Ru2
| 44 |
[
"Ba",
"Ir",
"Ru"
] | 3 |
ABC
|
BaIrRu
|
Ba Ir Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.73926803,
0,
0
],
[
2.36963402,
4.10432651,
0
],
[
2.36963402,
1.36810884,
3.86959615
]
] |
agm004274730
|
[
[
2.3696340174999997,
1.3681088375,
0.9673990375
],
[
0,
0,
0
],
[
4.739268034999999,
2.736217675,
1.934798075
]
] |
[{"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
] |
[
[
3.8310075,
0,
0
],
[
0,
3.8310075,
0
],
[
0,
0,
3.8310075
]
] | -14.569889 | -14.569889 |
[
-0.004,
0.664,
1.612
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.372568 |
[
8.41,
8.015,
12.472
] | 5.385591 |
pbe
| true |
675b3bffd3df36b96ab3cc90ce7cd21d_216_Ba1Ir1Ru1
| 216 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTc2Te
|
Tc2 Te As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.08320604,
0,
0
],
[
0,
3.08320604,
0
],
[
0,
0,
8.0341545
]
] |
agm004274731
|
[
[
1.54160302,
1.54160302,
6.692300218786214
],
[
0,
0,
3.4791594337055396
],
[
0,
0,
0.044869226393145
],
[
1.54160302,
1.54160302,
1.8349029514566448
]
] |
[{"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",
"Te",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.033664,
0,
0
],
[
0,
3.033664,
0
],
[
0,
0,
2.5156775
]
] | -28.384524 | -28.384523 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.01055145
],
[
0,
0,
-0.01290003
],
[
0,
0,
-0.00446283
],
[
0,
0,
0.0068114
]
] | 0.000001 |
[
2.743,
3.399,
11.394,
11.407
] | 2.645645 |
pbe
| true |
dc459dd086124f98553cd4ca6f57e054_99_Tc2Te1As1
| 99 |
[
"In",
"Sc",
"Tc"
] | 4 |
A2BC
|
InScTc2
|
Sc In Tc2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.07947084,
0,
0
],
[
0,
3.03126426,
0.20431432
],
[
0,
2.02857375,
5.85914532
]
] |
agm004274732
|
[
[
0,
2.472058144244059,
2.992156157429065
],
[
2.03973542,
3.8800769204731367,
4.698725777330407
],
[
0,
0.0996468244163505,
0.10206313157939641
],
[
2.03973542,
1.1379751055807168,
1.302244335069678
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"In",
"Sc",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.573578,
0,
0
],
[
0,
6.978,
0.36344513
],
[
0,
0.36344492,
6.9369965
]
] | -29.820036 | -29.820036 |
[
0,
0,
0,
0
] |
[
[
0,
0.00312369,
-0.00211676
],
[
0,
-0.00275655,
0.0018849
],
[
0,
-0.00910068,
-0.00696506
],
[
0,
0.00873354,
0.00719692
]
] | -0.000001 |
[
11.597,
9.638,
11.386,
11.362
] | 2.960585 |
pbe
| true |
ad041b297b7815780ef418d5d19262aa_6_Sc1In1Tc2
| 6 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.78283855,
-0.00812965,
0
],
[
0.00687344,
3.78284104,
0
],
[
0,
0,
6.79526501
]
] |
agm004274733
|
[
[
1.8948559950000001,
1.887355695,
1.6988162525
],
[
1.8948559950000001,
1.887355695,
5.096448757499999
],
[
0,
0,
0.09437671761788599
],
[
0,
0,
3.303255787382114
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.5275185,
0.12795755,
0
],
[
0.12795755,
2.5265033,
0
],
[
0,
0,
2.46147
]
] | -28.101417 | -28.101418 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00708425
],
[
0,
0,
-0.00708425
]
] | 0.000006 |
[
10.427,
3.461,
9.199,
9.199
] | 3.47458 |
pbe
| true |
4454cea565938cc9f06876525bb69754_123_Y2Te1Mo1
| 65 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.0009692,
-0.00180577,
0
],
[
2.85073598,
5.28061918,
0
],
[
-4.42585489,
-2.63940808,
3.07521837
]
] |
agm004274734
|
[
[
4.42585259,
2.6394067050000003,
0
],
[
3.00048345,
-0.0009035724999999495,
1.537609185
],
[
0,
0,
0
],
[
1.4253668400000001,
2.6403089025,
1.537609185
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.558282,
-0.17971212,
-0.00000214
],
[
-0.17971212,
2.7524564,
-0.00000128
],
[
-0.00000214,
-0.00000128,
2.8596213
]
] | -27.065854 | -27.065853 |
[
1.567,
0.022,
-0.041,
-0.006
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.810168 |
[
10.418,
3.415,
9.225,
9.227
] | 3.108854 |
pbe
| true |
bcdb46556b181c072d74756d4354ff48_119_Y2Te1Mo1
| 119 |
[
"As",
"Au",
"Ni"
] | 4 |
A2BC
|
AsAuNi2
|
Ni2 As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.16000813,
0,
0
],
[
0,
3.16000813,
0
],
[
0,
0,
5.80647699
]
] |
agm004274735
|
[
[
0,
0,
2.5244416459272196
],
[
1.580004065,
1.580004065,
4.528659302096396
],
[
0,
0,
0.17768557011977731
],
[
1.580004065,
1.580004065,
1.4789289668566068
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"As",
"Au",
"Ni",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-6.055527,
0,
0
],
[
0,
-6.055527,
0
],
[
0,
0,
-5.960896
]
] | -19.340658 | -19.340658 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00062008
],
[
0,
0,
0.00020364
],
[
0,
0,
0.01582276
],
[
0,
0,
-0.01664649
]
] | 0 |
[
2.728,
9.635,
14.503,
14.541
] | 4.1399 |
pbe
| true |
6992a5ee919f55e038f779b0a81747f1_99_Ni2As1Au1
| 99 |
[
"Mo",
"Te",
"Y"
] | 3 |
ABC
|
MoTeY
|
Y Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.971102,
0,
0
],
[
2.485551,
4.30510062,
0
],
[
2.485551,
1.43503354,
4.05888779
]
] |
agm004274736
|
[
[
0,
0,
0
],
[
4.971102,
2.87006708,
2.029443895
],
[
7.456653,
4.30510062,
3.0441658425
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.0774033,
0,
0
],
[
0,
2.0774033,
0
],
[
0,
0,
2.0774033
]
] | -18.090538 | -18.090538 |
[
2.593,
0.005,
0.117
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.296063 |
[
10.347,
3.374,
9.267
] | 4.228127 |
pbe
| true |
67e401ced1cbb98194d4fd8356c51845_216_Y1Te1Mo1
| 216 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
As2BeCu
|
Be Cu As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42623485,
0,
0
],
[
2.21311743,
3.83323183,
0
],
[
2.21311743,
1.27774394,
3.61400562
]
] |
agm004274737
|
[
[
4.426234855000001,
2.555487885,
1.80700281
],
[
0,
0,
0
],
[
6.639352282500001,
3.8332318275,
2.710504215
],
[
2.2131174275000003,
1.2777439425,
0.903501405
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.6117675,
0,
0
],
[
0,
-2.6117675,
0
],
[
0,
0,
-2.6117675
]
] | -14.826466 | -14.826466 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000068 |
[
2.621,
2.68,
2.679,
15.312
] | 3.406987 |
pbe
| true |
a3e2d27e26636db5bd5812d9cf60417e_216_Be1Cu1As2
| 216 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.65070064,
0,
0
],
[
0,
4.65070064,
0
],
[
0,
0,
3.29000699
]
] |
agm004274738
|
[
[
0,
0,
0
],
[
2.32535032,
2.32535032,
0
],
[
2.32535032,
0,
1.645003495
],
[
0,
2.32535032,
1.645003495
]
] |
[{"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
] |
[
[
8.211448,
0,
0
],
[
0,
8.211448,
0
],
[
0,
0,
8.180555
]
] | -29.299417 | -29.299417 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
11.222,
11.222,
2.456,
3.391
] | 2.340411 |
pbe
| true |
da7f60429ae33dddf59b828a65a37095_123_Re2Sb1Te1
| 123 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.22988735,
0,
0
],
[
0,
5.42149276,
0
],
[
0,
0,
4.37716278
]
] |
agm004274739
|
[
[
0,
0,
0
],
[
1.614943675,
2.71074638,
0
],
[
1.614943675,
0,
2.18858139
],
[
0,
2.71074638,
2.18858139
]
] |
[{"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
] |
[
[
7.4086237,
0,
0
],
[
0,
6.7577267,
0
],
[
0,
0,
7.613766
]
] | -27.419131 | -27.41913 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000022 |
[
11.158,
11.15,
2.446,
3.415
] | 3.533081 |
pbe
| true |
101e2f096e65f302896f07bd3a7c3f2f_47_Re2Sb1Te1
| 47 |
[
"As",
"Be",
"Cu"
] | 4 |
A2BC
|
As2BeCu
|
Be Cu As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.6965433,
1.31903547,
-0.26815141
],
[
2.33693459,
5.35996237,
0.26815142
],
[
-3.71742179,
-3.69951675,
2.5993685
]
] |
agm004274740
|
[
[
2.9979302274999995,
0.47950881999999995,
1.1656085475000002
],
[
7.135815142536706,
5.932685018398918,
8.882597605988063e-9
],
[
1.1969799024632937,
0.3862949916010816,
2.5993685061174028
],
[
1.3181258724999998,
2.49997227,
1.4337599625000002
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"As",
"As",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.52164,
-0.12332006,
0.18273932
],
[
-0.12332006,
-2.4758387,
-0.2197982
],
[
0.18273932,
-0.2197982,
-2.5376437
]
] | -16.489683 | -16.489683 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00436516,
-0.00362918,
0
],
[
0.00436516,
0.00362918,
0
],
[
0,
0,
0
]
] | 0 |
[
2.821,
2.733,
2.733,
15.363
] | 0.94552 |
pbe
| true |
615618ed344315f2e5ff9bee23b7e302_71_Be1Cu1As2
| 71 |
[
"Li",
"Rh",
"Te"
] | 4 |
A2BC
|
LiRhTe2
|
Li Te2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.65598274,
-0.0176923,
-0.01052819
],
[
7.88688222,
3.56699298,
-0.01052819
],
[
7.88688222,
1.69214441,
3.14009507
]
] |
agm004274741
|
[
[
12.068381588225018,
2.589292429175619,
1.5408161542569627
],
[
18.208893329337076,
3.9067499893540685,
2.32479863085858
],
[
0.6166087732029745,
0.13229449338720722,
0.0787247860586952
],
[
5.750737079234933,
1.2338307230831063,
0.7342184638257624
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Li",
"Rh",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.2459514,
-0.0183372,
-0.01091196
],
[
-0.0183372,
2.3274846,
-0.00234118
],
[
-0.01091196,
-0.00234118,
2.3300257
]
] | -16.127212 | -16.127213 |
[
0,
0,
0,
0
] |
[
[
-0.00227717,
-0.00048857,
-0.00029074
],
[
0.00125183,
0.00026858,
0.00015983
],
[
-0.00097356,
-0.00020888,
-0.0001243
],
[
0.0019989,
0.00042887,
0.00025521
]
] | 0.000012 |
[
2.221,
13.477,
3.365,
3.288
] | 3.321245 |
pbe
| true |
5e50eb733b252dc53e79bfbb66096f6b_160_Li1Te2Rh1
| 160 |
[
"Mo",
"Te",
"Y"
] | 3 |
ABC
|
MoTeY
|
Y Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.73757146,
0,
0
],
[
2.36878573,
4.10285724,
0
],
[
2.36878573,
1.36761908,
3.8682109
]
] |
agm004274743
|
[
[
4.73757146,
2.7352381599999998,
1.93410545
],
[
7.10635719,
4.10285724,
2.901158175
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.8559077,
0,
0
],
[
0,
2.8559077,
0
],
[
0,
0,
2.8559077
]
] | -19.732086 | -19.732086 |
[
1.128,
-0.013,
0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.391139 |
[
10.449,
3.507,
9.256
] | 3.591496 |
pbe
| true |
6360123126fbab1f86f11113bcf52542_216_Y1Te1Mo1
| 216 |
[
"Mo",
"Te",
"Y"
] | 3 |
ABC
|
MoTeY
|
Y Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.08612528,
-0.00163434,
0.00179291
],
[
5.07471669,
3.35976708,
-0.00126239
],
[
1.01140841,
0.30732277,
3.34732449
]
] |
agm004274744
|
[
[
10.93388886225547,
3.289913090131235,
0.07536871545020521
],
[
4.7249816104383315,
1.423582714680309,
2.1227670483548913
],
[
7.674221877306198,
2.3100924451884564,
1.1502497661949038
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.9548614,
-0.10486289,
0.11503631
],
[
-0.10486289,
3.2791004,
0.04087078
],
[
0.11503631,
0.04087078,
3.2715206
]
] | -20.798413 | -20.798414 |
[
0,
0,
0
] |
[
[
0.00280954,
0.00084452,
-0.00092645
],
[
-0.0049428,
-0.00148575,
0.0016299
],
[
0.00213326,
0.00064124,
-0.00070345
]
] | -0.000315 |
[
10.569,
3.456,
9.12
] | 3.905832 |
pbe
| true |
a0be815f398babef91293b8e53afb816_107_Y1Te1Mo1
| 107 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.2678641,
-0.00357264,
0.00548381
],
[
4.08923044,
3.3209335,
0.00548381
],
[
1.19163746,
0.42246997,
4.86206896
]
] |
agm004274745
|
[
[
1.2194105536301711,
0.4323163357537663,
4.497526064373047
],
[
5.246592906369829,
1.8600690492462337,
2.801061185626953
],
[
7.911548999999999,
2.8048731225,
3.654777435
],
[
2.6371829999999994,
0.9349577075000001,
1.218259145
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.37874,
-0.08178561,
0.15280499
],
[
-0.08178561,
4.5804324,
0.05417379
],
[
0.1528048,
0.05417373,
4.737246
]
] | -30.605327 | -30.605326 |
[
0,
0,
0,
0
] |
[
[
0.00790066,
0.00280101,
0.02753817
],
[
-0.00790066,
-0.00280101,
-0.02753817
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 |
[
10.602,
10.602,
3.469,
9.258
] | 3.390939 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_12_Y1Te1Mo2
| 12 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.61431341,
0,
0
],
[
0,
3.61504408,
0
],
[
0,
0,
6.2793665
]
] |
agm004274746
|
[
[
0,
0,
0.25376226134732
],
[
0,
0,
2.8859209886526798
],
[
1.807156705,
1.80752204,
1.569841625
],
[
1.807156705,
1.80752204,
4.709524875
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.223479,
0,
0
],
[
0,
4.083979,
0
],
[
0,
0,
5.021634
]
] | -29.878342 | -29.878342 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02014888
],
[
0,
0,
0.02014888
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000396 |
[
10.56,
10.56,
3.426,
9.276
] | 3.710717 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_123_Y1Te1Mo2
| 47 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.81280924,
0,
0
],
[
0,
2.87711106,
0.0019097
],
[
0,
0.8733473,
5.50345059
]
] |
agm004274748
|
[
[
2.40640462,
2.8128437699999997,
4.1290202175
],
[
0,
1.0261115590467162,
5.341800380846525
],
[
0,
1.7224649209532836,
2.9143303541534746
],
[
2.40640462,
0.9376145899999999,
1.3763400725
]
] |
[{"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
] |
[
[
5.6018605,
0,
0
],
[
0,
5.7916694,
0.20748673
],
[
0,
0.20748699,
6.14886
]
] | -22.341457 | -22.341457 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00451096,
0.01377883
],
[
0,
0.00451096,
-0.01377883
],
[
0,
0,
0
]
] | -0.000003 |
[
10.437,
10.476,
10.476,
11.415
] | 2.462489 |
pbe
| true |
1a0edda40de95de0443e43892f388313_10_Tl1Cd1Mo2
| 10 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTc2Te
|
Tc2 Te As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.6196983,
0,
0
],
[
2.30984915,
4.00077608,
0
],
[
2.30984915,
1.33359203,
3.77196786
]
] |
agm004274749
|
[
[
4.6196983,
2.667184055,
1.88598393
],
[
2.30984915,
1.3335920275,
0.942991965
],
[
0,
0,
0
],
[
6.929547449999999,
4.0007760825,
2.828975895
]
] |
[{"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",
"Te",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.3563697,
0,
0
],
[
0,
3.3563697,
0
],
[
0,
0,
3.3563697
]
] | -25.499614 | -25.499613 |
[
0.022,
0.024,
0.214,
0.308
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.648148 |
[
2.712,
3.349,
11.346,
11.283
] | 7.021365 |
pbe
| true |
dc5b1fc6eda361f33c09e0e1e04a8aef_216_Tc2Te1As1
| 216 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTc2Te
|
Tc2 Te As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.95691456,
0.00007861,
0
],
[
1.52997114,
4.71489027,
0
],
[
-3.24344514,
-2.3574861,
2.91433095
]
] |
agm004274750
|
[
[
2.478456135,
0.00003847499999998227,
1.457165475
],
[
3.24344285,
2.35748444,
0
],
[
0,
0,
0
],
[
0.764984425,
2.3574443049999996,
1.457165475
]
] |
[{"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",
"Te",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.7408102,
0.12689808,
-0.0000028
],
[
0.12689808,
3.6584582,
-0.00000204
],
[
-0.0000028,
-0.00000204,
3.5662134
]
] | -26.435119 | -26.43512 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000422 |
[
2.722,
3.378,
11.324,
11.331
] | 3.914876 |
pbe
| true |
dc5b1fc6eda361f33c09e0e1e04a8aef_119_Tc2Te1As1
| 119 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMo2Tl
|
Tl Cd Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.64040958,
0.0059097,
0.0201791
],
[
-2.49420242,
4.93543645,
-0.0067888
],
[
0.65200256,
0.78198056,
2.6701281
]
] |
agm004274751
|
[
[
1.57310358,
2.470673075,
0.006695149999999999
],
[
0,
0,
0
],
[
3.14620607,
0.39394513000000003,
1.3451536
],
[
-0.92109993,
2.858708505,
1.33166965
]
] |
[{"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
] |
[
[
6.1990747,
-0.01457998,
-0.0497894
],
[
-0.01457941,
6.1803093,
0.0051091
],
[
-0.04978745,
0.0051091,
6.196257
]
] | -22.195591 | -22.195591 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000031 |
[
10.437,
10.435,
10.435,
11.45
] | 2.61125 |
pbe
| true |
1a0edda40de95de0443e43892f388313_12_Tl1Cd1Mo2
| 12 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.04968434,
0,
0
],
[
0,
5.60530176,
0
],
[
0,
0,
5.23114357
]
] |
agm004274752
|
[
[
1.52484217,
0,
2.615571785
],
[
0,
2.80265088,
2.615571785
],
[
0,
0,
0
],
[
1.52484217,
2.80265088,
0
]
] |
[{"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
] |
[
[
6.184625,
0,
0
],
[
0,
6.211511,
0
],
[
0,
0,
5.9096494
]
] | -13.864802 | -13.864802 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000152 |
[
10.32,
10.232,
11.318,
11.332
] | 1.75315 |
pbe
| true |
3ad70eaf8baf082dba0058b3a52cca47_47_Tl2Cd1Mo1
| 47 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.15742615,
-0.01982688,
-0.01171168
],
[
8.53655848,
3.31451599,
-0.01171168
],
[
8.53655848,
1.58954056,
2.9085244
]
] |
agm004274753
|
[
[
6.5576357775,
1.2210574175,
0.7212752600000001
],
[
0.3255470082327789,
0.0606181255920733,
0.035806960156429604
],
[
12.78972454676722,
2.3814967094079265,
1.4067435598435705
],
[
19.6729073325,
3.6631722525,
2.1638257800000003
]
] |
[{"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",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.9787361,
-0.00964681,
-0.00569834
],
[
-0.00964681,
1.0287477,
-0.00106105
],
[
-0.00569834,
-0.00106105,
1.0299171
]
] | -20.189677 | -20.189676 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00666855,
0.00124171,
0.00073347
],
[
-0.00666855,
-0.00124171,
-0.00073347
],
[
0,
0,
0
]
] | 0.000006 |
[
2.558,
3.354,
3.354,
11.369
] | 1.929138 |
pbe
| true |
b86e49a599742e0742fce6d9c6445143_166_Tc1Te2As1
| 166 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.11537263,
-0.00120337,
0
],
[
-1.35148652,
2.80696139,
0
],
[
0,
0,
10.13304636
]
] |
agm004274754
|
[
[
0.881943055,
1.4028790100000001,
2.53326159
],
[
0,
0,
9.765783417084451
],
[
0,
0,
5.433786122915548
],
[
0.881943055,
1.4028790100000001,
7.599784769999999
]
] |
[{"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",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.97047025,
0.1570664,
0
],
[
0.1570664,
1.1215684,
0
],
[
0,
0,
0.84391505
]
] | -19.062701 | -19.062702 |
[
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00538654
],
[
0,
0,
0.00538654
],
[
0,
0,
0
]
] | 0.001333 |
[
2.558,
3.329,
3.329,
11.305
] | 4.224567 |
pbe
| true |
752e3ca4ba934f49e73b7c173d94db20_65_Tc1Te2As1
| 65 |
[
"Cd",
"Mo",
"Tl"
] | 3 |
ABC
|
CdMoTl
|
Tl Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.77501104,
-0.05236898,
0.04369356
],
[
7.07354082,
2.82904407,
-0.03345317
],
[
0.7014703,
-0.59212971,
2.82097094
]
] |
agm004274755
|
[
[
0.8798675449462808,
-0.549648475087136,
2.785527121833001
],
[
10.083993468232103,
1.642104181364624,
0.9568589397131534
],
[
5.287631446821616,
0.49995996372251206,
1.9097962084538456
]
] |
[{"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
] |
[
[
6.497811,
0.00813048,
-0.00678341
],
[
0.00813048,
6.2973475,
-0.20327899
],
[
-0.00678341,
-0.20327899,
6.2233124
]
] | -12.236701 | -12.236701 |
[
0,
0,
0
] |
[
[
-0.0025487,
-0.00060691,
0.00050637
],
[
0.00220835,
0.00052587,
-0.00043875
],
[
0.00034035,
0.00008105,
-0.00006762
]
] | 0.000005 |
[
10.346,
10.353,
11.363
] | 2.298381 |
pbe
| true |
4e585c0211d11c26adc4e4b4f9e1fc62_42_Tl1Cd1Mo1
| 42 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.65142175,
-0.02506845,
-0.01476361
],
[
9.07917477,
3.27401219,
-0.01476361
],
[
9.07917477,
1.57484189,
2.87040882
]
] |
agm004274756
|
[
[
13.4461904430496,
2.332329150105211,
1.373583213663152
],
[
0.6565364177868748,
0.1138805100073156,
0.067067873718592
],
[
6.5564747844759,
1.1372631769965265,
0.66977064938248
],
[
21.05545501158991,
3.6522055596530905,
2.1509006348269604
]
] |
[{"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",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.1522247,
-0.03272359,
-0.01927197
],
[
-0.03272359,
1.3352044,
-0.00334285
],
[
-0.01927197,
-0.00334285,
1.3389118
]
] | -20.992736 | -20.992735 |
[
0,
0,
0,
0
] |
[
[
-0.00477025,
-0.00082743,
-0.0004873
],
[
0.00705605,
0.00122392,
0.0007208
],
[
-0.00017425,
-0.00003022,
-0.0000178
],
[
-0.00211155,
-0.00036626,
-0.0002157
]
] | 0 |
[
2.709,
3.373,
3.251,
11.384
] | 1.981611 |
pbe
| true |
cbe9c1df401d563f84336284f9646c7e_160_Tc1Te2As1
| 160 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.40860892,
-0.01235486,
0.0159567
],
[
2.21158663,
3.8137737,
0.0159567
],
[
2.19195335,
1.25865357,
5.3809841
]
] |
agm004274758
|
[
[
2.193790143707022,
1.2597082853628296,
4.710401805075456
],
[
6.609456300576134,
3.7952521968598294,
4.3301840067684125
],
[
4.4050547528542054,
2.529450679129738,
3.1873628993276717
],
[
2.201875569064593,
1.2643510616617915,
1.2723816391475942
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.4077897,
-0.10679199,
-0.00618154
],
[
-0.10679199,
4.5324473,
-0.00354954
],
[
-0.00618149,
-0.00354951,
3.9432507
]
] | -31.253003 | -31.253002 |
[
0,
0,
0,
0
] |
[
[
-0.00086731,
-0.00049802,
0.01042005
],
[
0.00199453,
0.00114529,
-0.01099077
],
[
-0.0012516,
-0.00071869,
-0.00101274
],
[
0.00012437,
0.00007142,
0.00158346
]
] | -0.000011 |
[
10.741,
10.767,
3.456,
9.002
] | 3.140115 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_160_Y1Te1Mo2
| 8 |
[
"Cd",
"Mo",
"Tl"
] | 3 |
ABC
|
CdMoTl
|
Tl Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.66416558,
0.01055005,
0
],
[
6.53367635,
4.00632234,
0
],
[
-7.09892049,
-2.00843606,
2.07630868
]
] |
agm004274759
|
[
[
13.948290295813711,
3.946268908556515,
0
],
[
-2.285209339425829,
-0.6465344759769049,
2.07630868
],
[
9.633682413612117,
2.725574287420389,
0
]
] |
[{"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
] |
[
[
6.2258983,
-0.04137302,
0.00000145
],
[
-0.04137302,
6.3604283,
4.1e-7
],
[
0.00000145,
4.1e-7,
6.372144
]
] | -12.243663 | -12.243663 |
[
0,
0,
0
] |
[
[
-0.00237682,
-0.00067245,
0
],
[
0.00032651,
0.00009238,
0
],
[
0.00205031,
0.00058008,
0
]
] | 0.000033 |
[
10.352,
10.385,
11.355
] | 2.002027 |
pbe
| true |
136068491b7a4ce232c09c1a9cd2381a_107_Tl1Cd1Mo1
| 107 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.71751574,
0,
0
],
[
0,
3.71751574,
0
],
[
0,
0,
6.30618798
]
] |
agm004274760
|
[
[
1.85875787,
1.85875787,
1.576546995
],
[
1.85875787,
1.85875787,
4.729640985
],
[
0,
0,
6.207553839733016
],
[
0,
0,
3.251728130266983
]
] |
[{"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
] |
[
[
6.2785892,
0,
0
],
[
0,
6.2785892,
0
],
[
0,
0,
6.295484
]
] | -13.798297 | -13.798297 |
[
0,
-0.001,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00156627
],
[
0,
0,
-0.00156627
]
] | -0.000588 |
[
10.321,
10.314,
11.326,
11.326
] | 3.576646 |
pbe
| true |
0f153b3b8f5a214bca86c8cb001a37bd_123_Tl2Cd1Mo1
| 123 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNi2Tl
|
Tl Fe Ni2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.61547204,
-0.02195845,
0.06050056
],
[
3.63074604,
2.84969253,
0.06050056
],
[
1.00293765,
0.3439202,
4.3576829
]
] |
agm004274761
|
[
[
6.89424684835029,
2.3641257820860826,
3.6214287191777146
],
[
0.9955746428094273,
0.34139533028043884,
4.273471275778436
],
[
2.36279865821611,
0.8102340036138975,
1.0146581528651824
],
[
4.624051095624172,
1.5856465040195808,
2.1661507821786676
]
] |
[{"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",
"Ni",
"Ni",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-4.647966,
-0.19002733,
0.08719758
],
[
-0.19002733,
-4.1589727,
0.02990117
],
[
0.08719761,
0.02990118,
-5.0235643
]
] | -21.093407 | -21.093407 |
[
2.827,
0.409,
0.412,
-0.037
] |
[
[
-0.00072854,
-0.00024983,
0.00234223
],
[
-0.00001225,
-0.0000042,
0.00237642
],
[
0.00165886,
0.00056885,
-0.00279002
],
[
-0.00091808,
-0.00031482,
-0.00192863
]
] | 3.526095 |
[
12.575,
14.518,
14.5,
11.438
] | 3.414529 |
pbe
| true |
1c4f97a6bb90abe9c5d271a45bbd02ff_8_Tl1Fe1Ni2
| 8 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
CdMoTl2
|
Tl2 Cd Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.04529173,
-0.04134476,
0.22179187
],
[
5.30053857,
2.90715537,
0.22179187
],
[
1.23437422,
0.31178703,
5.0514726
]
] |
agm004274762
|
[
[
6.7135501360801495,
1.6957562998710303,
2.904938402843911
],
[
2.9045341738759194,
0.7336479245373964,
1.1137268921692671
],
[
11.120128316227914,
2.8088011957039667,
0.8020133785405993
],
[
9.477924567274316,
2.3940016785457128,
3.865489580882061
]
] |
[{"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
] |
[
[
6.3645434,
-0.03251009,
0.03457334
],
[
-0.03251009,
6.48504,
0.00873278
],
[
0.0345733,
0.00873277,
6.412232
]
] | -14.210833 | -14.210834 |
[
0,
0,
0,
0
] |
[
[
0.0086119,
0.00217526,
0.0015341
],
[
-0.00767162,
-0.00193775,
-0.00107481
],
[
0.00123519,
0.00031199,
0.0012754
],
[
-0.00217547,
-0.0005495,
-0.00173469
]
] | 0 |
[
10.36,
10.327,
11.296,
11.307
] | 2.099379 |
pbe
| true |
1a1f23154f968464104aa05e33d8601e_8_Tl2Cd1Mo1
| 8 |
[
"Br",
"Li",
"Rh"
] | 4 |
A2BC
|
Br2LiRh
|
Li Rh Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.62942063,
0,
0
],
[
0,
5.89084822,
0.58134138
],
[
0,
4.72716675,
5.6127963
]
] |
agm004274763
|
[
[
0,
9.116132108046594,
5.890202832587068
],
[
0,
6.810890346953405,
3.401003687412932
],
[
1.814710315,
2.6545037425,
1.5485344200000002
],
[
1.814710315,
7.9635112275,
4.645603260000001
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Br",
"Br",
"Li",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.5148866,
0,
0
],
[
0,
5.1782928,
0.3575707
],
[
0,
0.35757092,
2.1303456
]
] | -14.593896 | -14.593896 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00163016,
-0.00566325
],
[
0,
0.00163016,
0.00566325
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
4.856,
4.856,
2.191,
13.44
] | -0.135135 |
pbe
| true |
7e20bf242cce0754288262ebeaeeeaf5_10_Li1Rh1Br2
| 10 |
[
"Br",
"Li",
"Rh"
] | 4 |
A2BC
|
Br2LiRh
|
Li Rh Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.71523191,
-0.12648039,
-0.24464278
],
[
-3.52228339,
4.16031485,
0.15215505
],
[
-0.32932939,
1.7526024,
3.38994648
]
] |
agm004274764
|
[
[
0,
0,
0
],
[
3.19295126,
0.813061005,
1.57265185
],
[
-1.92580639,
2.956458625,
1.771050765
],
[
1.59647426,
2.01691723,
-0.04624386500000001
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Br",
"Br",
"Li",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.006516,
-0.02545034,
-0.04922208
],
[
-0.02544589,
2.9618099,
0.05349583
],
[
-0.04921346,
0.05349583,
3.0376256
]
] | -14.046142 | -14.046143 |
[
0.03,
0.03,
0,
0.641
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.76419 |
[
4.88,
4.88,
2.178,
13.286
] | 3.718796 |
pbe
| true |
f6ffd8b75403b1d2736fc1c2bd3c44fe_12_Li1Rh1Br2
| 12 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.90446112,
0,
0
],
[
0,
3.53395921,
0.00520099
],
[
0,
0.21040987,
5.09569191
]
] |
agm004274765
|
[
[
0,
0.7965088947288572,
4.9550595388182925
],
[
0,
1.2860855152711428,
2.691078821181708
],
[
2.45223056,
0.93609227,
1.275223225
],
[
2.45223056,
2.80827681,
3.8256696750000003
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.0823035,
0,
0
],
[
0,
3.9869905,
-0.04285539
],
[
0,
-0.04285544,
3.9612596
]
] | -30.349808 | -30.349808 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00590267,
0.00519705
],
[
0,
0.00590267,
-0.00519705
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
10.633,
10.633,
3.473,
9.265
] | 3.335998 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_10_Y1Te1Mo2
| 10 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.3225065,
0,
0
],
[
0,
3.3225065,
0
],
[
0,
0,
7.70813168
]
] |
agm004274766
|
[
[
0,
0,
0.3453734000628016
],
[
1.66125325,
1.66125325,
1.716802955267333
],
[
0,
0,
3.443003587597605
],
[
1.66125325,
1.66125325,
6.057017499990945
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"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"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.639432,
0,
0
],
[
0,
4.639432,
0
],
[
0,
0,
4.212844
]
] | -31.103948 | -31.103949 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02757955
],
[
0,
0,
0.02271256
],
[
0,
0,
-0.00284705
],
[
0,
0,
0.00771404
]
] | 0.000002 |
[
10.613,
10.62,
3.402,
9.213
] | 4.310338 |
pbe
| true |
b1c3da38d6e1ce5bc4ccdfadea7fa7d0_99_Y1Te1Mo2
| 99 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.9503684,
0,
0
],
[
0,
3.12301234,
-0.00897472
],
[
0,
0.01931585,
6.64751205
]
] |
agm004274767
|
[
[
0,
2.3440676640714013,
0.42204942021999275
],
[
0,
2.3501087709285984,
2.888244524780007
],
[
1.9751842,
0.7855820474999999,
1.6596343324999998
],
[
1.9751842,
2.3567461425,
4.9789029975
]
] |
[{"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
] |
[
[
6.2761793,
0,
0
],
[
0,
6.2544274,
0.01844112
],
[
0,
0.01844137,
6.697302
]
] | -28.924227 | -28.924227 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00288714,
-0.01322062
],
[
0,
0.00288714,
0.01322062
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000026 |
[
11.271,
11.271,
2.468,
3.359
] | 3.402101 |
pbe
| true |
fe41f8577d1c13b43cd14a24f29e160a_47_Re2Sb1Te1
| 10 |
[
"Br",
"Li",
"Rh"
] | 4 |
A2BC
|
Br2LiRh
|
Li Rh Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.88166743,
-0.00096264,
-0.00058028
],
[
6.90388386,
3.80224538,
-0.00058028
],
[
6.90388386,
1.77495002,
3.36253219
]
] |
agm004274768
|
[
[
0.6805125346617951,
0.17495597571482802,
0.10546404330273901
],
[
4.680855994985109,
1.2034219592887072,
0.7254267544011337
],
[
11.172125020948037,
2.87229100757039,
1.7314265600977576
],
[
16.000659174405058,
4.113680197426075,
2.47974008719837
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Br",
"Br",
"Li",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.5727434,
-0.03603347,
-0.0217211
],
[
-0.03603347,
2.703636,
-0.00558437
],
[
-0.0217211,
-0.00558437,
2.7095337
]
] | -14.115275 | -14.115275 |
[
0,
0,
0,
0
] |
[
[
-0.00252277,
-0.00064859,
-0.00039097
],
[
0.00308751,
0.00079378,
0.00047849
],
[
0.0006837,
0.00017577,
0.00010596
],
[
-0.00124844,
-0.00032097,
-0.00019348
]
] | -0.000215 |
[
4.82,
4.923,
2.265,
13.337
] | 2.222843 |
pbe
| true |
fa5a8294e9edc3a69ff5e32003d85a09_160_Li1Rh1Br2
| 160 |
[
"Cd",
"Mo",
"Tl"
] | 4 |
A2BC
|
Cd2MoTl
|
Tl Cd2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.74371507,
0.00026948,
0
],
[
2.84364222,
4.99038694,
0
],
[
-4.29367848,
-2.49532812,
2.88581455
]
] |
agm004274769
|
[
[
0,
0,
0
],
[
4.293678645,
2.49532821,
0
],
[
1.4218211925000004,
2.4951935149999995,
1.442907275
],
[
2.8718576175000003,
0.00013478499999997062,
1.442907275
]
] |
[{"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
] |
[
[
6.66573,
-0.0341873,
3.9e-7
],
[
-0.0341873,
6.704687,
2.3e-7
],
[
3.9e-7,
2.3e-7,
6.724557
]
] | -12.924321 | -12.924321 |
[
0.005,
0.005,
0.772,
-0.025
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.891405 |
[
10.348,
10.348,
10.311,
11.376
] | 1.434141 |
pbe
| true |
e7b1c9f8b419b369cfc2222fbc9493bf_139_Tl1Cd2Mo1
| 139 |
[
"P",
"Pt"
] | 4 |
AB
|
PPt
|
P2 Pt2
| 2 |
[
1,
1,
1
] | 3 |
[
[
1.69626407,
-2.93801556,
0
],
[
1.69626407,
2.93801556,
0
],
[
0,
0,
7.6794278
]
] |
agm004274771
|
[
[
1.69626407,
-0.9793385395867706,
6.158874831956924
],
[
1.69626407,
0.9793385395867706,
1.520552968043076
],
[
1.69626407,
-0.9793385395867706,
2.7565747655198503
],
[
1.69626407,
0.9793385395867706,
4.92285303448015
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
4.055391,
0,
0
],
[
0,
4.055391,
0
],
[
0,
0,
3.7441747
]
] | -23.675092 | -23.67509 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00296822
],
[
0,
0,
0.00296822
],
[
0,
0,
-0.00189071
],
[
0,
0,
0.00189071
]
] | 0.000001 |
[
2.396,
2.396,
8.866,
8.866
] | 1.341876 |
pbe
| true |
bc489b17cd0392600f9275a7d3cdff16_164_P2Pt2
| 164 |
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