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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.11275853,
0.02844931,
0
],
[
-1.31023555,
4.942104,
0
],
[
0,
0,
3.81761586
]
] |
agm004275626
|
[
[
-0.655117775,
2.471052,
1.90880793
],
[
0,
0,
0
],
[
1.90126149,
2.485276655,
0
],
[
2.556379265,
0.014224655,
1.90880793
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.9426527,
0.02238226,
0
],
[
0.02238226,
0.9547875,
0
],
[
0,
0,
1.1021647
]
] | -16.408315 | -16.408316 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.553,
2.304,
2.304,
3.31
] | 2.549167 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_65_Sb2Te1Pt1
| 65 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.63643563,
-0.0136701,
0.00320029
],
[
3.86842195,
5.39238131,
-0.00320027
],
[
-4.91981437,
-3.33895923,
2.9477539
]
] |
agm004275627
|
[
[
0.34581608461793767,
-0.6428440910481688,
2.9477539100251344
],
[
2.9379625949660535,
2.800178247909173,
1.4722768215943947
],
[
5.506368654883228,
1.9994689291993875,
2.947753919850213
],
[
2.712553400484207,
-0.726902804847503,
1.4754770985302577
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.95120394,
0.02322753,
-0.13823709
],
[
0.02322753,
0.9177334,
0.2699855
],
[
-0.13823709,
0.2699855,
1.0553576
]
] | -16.585527 | -16.585527 |
[
0,
0,
0,
0
] |
[
[
0.00032331,
0.00016554,
0
],
[
0.00197245,
0.00100994,
0
],
[
-0.00151564,
-0.00077604,
0
],
[
-0.00078012,
-0.00039944,
0
]
] | 0.000002 |
[
8.717,
2.33,
3.245,
3.292
] | 1.808918 |
pbe
| true |
77d23950f99c22f0ed82a9f1819803af_44_Sb1Te2Pt1
| 44 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12011615,
0.00243161,
0
],
[
-0.47733951,
3.08338737,
0
],
[
0,
0,
6.7681093
]
] |
agm004275629
|
[
[
1.3213883199999998,
1.54290949,
5.076081975
],
[
0,
0,
6.510137534905246
],
[
0,
0,
3.642026415094754
],
[
1.3213883199999998,
1.54290949,
1.692027325
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Os",
"P",
"P",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.3922598,
0.4500646,
0
],
[
0.4500646,
2.5323274,
0
],
[
0,
0,
3.1047926
]
] | -29.540664 | -29.540665 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00290776
],
[
0,
0,
0.00290776
],
[
0,
0,
0
]
] | 0.000014 |
[
12.512,
2.437,
2.437,
9.396
] | 2.465425 |
pbe
| true |
6958690cdd88e1465cf1f7753d34598e_65_Y1P2Os1
| 65 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.12354745,
0,
0
],
[
2.56177373,
4.43712225,
0
],
[
2.56177373,
1.47904075,
4.18335898
]
] |
agm004275630
|
[
[
5.123547455000001,
2.9580815,
2.09167949
],
[
7.6853211825,
4.43712225,
3.137519235
],
[
0,
0,
0
],
[
2.5617737275000003,
1.47904075,
1.045839745
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.1528857,
0,
0
],
[
0,
1.1528857,
0
],
[
0,
0,
1.1528857
]
] | -15.04973 | -15.049729 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
8.543,
2.285,
3.303,
3.238
] | 3.471527 |
pbe
| true |
77d23950f99c22f0ed82a9f1819803af_216_Sb1Te2Pt1
| 216 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.94325032,
2.76785319,
-0.01490232
],
[
-4.94325032,
2.76785319,
-0.01490232
],
[
0,
1.4313086,
2.42779226
]
] |
agm004275632
|
[
[
0,
3.48350749,
1.19899381
],
[
0,
0.7156543,
1.21389613
],
[
-2.47162516,
1.383926595,
-0.00745116
],
[
2.47162516,
1.383926595,
-0.00745116
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.836891,
0,
0
],
[
0,
4.9144163,
-0.25640246
],
[
0,
-0.25640246,
5.1794376
]
] | -33.283959 | -33.28396 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
9.632,
2.404,
12.469,
12.469
] | 2.970631 |
pbe
| true |
3ec7c0addea42fa851fc294fa8d0a8b1_12_Y1P1Os2
| 12 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.9224335,
0,
0
],
[
0,
2.9224335,
0
],
[
0,
0,
6.73517069
]
] |
agm004275633
|
[
[
1.46121675,
1.46121675,
3.367585345
],
[
0,
0,
5.207292302298897
],
[
0,
0,
1.5278783877011037
],
[
1.46121675,
1.46121675,
0
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.3586354,
0,
0
],
[
0,
4.3586354,
0
],
[
0,
0,
4.210028
]
] | -37.943138 | -37.94314 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00400153
],
[
0,
0,
-0.00400153
],
[
0,
0,
0
]
] | -0.000001 |
[
11.432,
10.762,
10.762,
2.458
] | 3.985949 |
pbe
| true |
18e52ab94fb32fd7cbbeb8cebce42a13_123_Tc1Mo2P1
| 123 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
1.68070674,
-2.91106946,
0
],
[
1.68070674,
2.91106946,
0
],
[
0,
0,
6.67897417
]
] |
agm004275634
|
[
[
0,
0,
0
],
[
0,
0,
3.339487085
],
[
1.68070674,
-0.9703565060737965,
1.389669910875663
],
[
1.68070674,
-0.9703565060737965,
5.2893042591243375
]
] |
[{"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
] |
[
[
6.700404,
0,
0
],
[
0,
6.700404,
0
],
[
0,
0,
6.5025167
]
] | -24.054159 | -24.05416 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00353487
],
[
0,
0,
0.00353487
]
] | 0.000001 |
[
2.367,
8.616,
8.833,
8.833
] | 1.245332 |
pbe
| true |
55dfb09c59224a1c1a815fb8d4d72140_187_P1Pt3
| 187 |
[
"K",
"Pt"
] | 4 |
A3B
|
K3Pt
|
K3 Pt
| 2 |
[
1,
1,
1
] | 3 |
[
[
5.18557568,
0,
0
],
[
0,
5.18557568,
0
],
[
0,
0,
5.18557568
]
] |
agm004275636
|
[
[
0,
0,
0
],
[
0,
2.59278784,
2.59278784
],
[
2.59278784,
0,
2.59278784
],
[
2.59278784,
2.59278784,
0
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"K",
"K",
"K",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
2.7147539,
0,
0
],
[
0,
2.7147539,
0
],
[
0,
0,
2.7147539
]
] | -8.662708 | -8.662708 |
[
0.027,
0.027,
0.027,
0.042
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.629376 |
[
7.571,
7.571,
7.571,
8.655
] | 1.306913 |
pbe
| true |
4b1adcbfc62eef9e07ba6ea98c26b743_221_K3Pt1
| 221 |
[
"Li",
"Pt",
"Ru"
] | 4 |
A2BC
|
Li2PtRu
|
Li2 Ru Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.03734809,
0.0646719,
0.66611997
],
[
4.31037105,
2.60763487,
0.66611997
],
[
1.46894551,
0.41993913,
4.55914809
]
] |
agm004275637
|
[
[
10.653067438740239,
3.045477064763007,
5.47021027991241
],
[
8.317676412862255,
2.3778402694761076,
4.8399527295641835
],
[
5.275224190632326,
1.5080702694947739,
2.464918178033837
],
[
2.795693568075725,
0.7992271420667207,
1.9533888418980878
]
] |
[{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Li",
"Li",
"Pt",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.4912596,
0.02401052,
0.32573706
],
[
0.02401052,
4.414135,
0.09312104
],
[
0.32573712,
0.09312106,
3.6368701
]
] | -19.820339 | -19.82034 |
[
-0.006,
-0.006,
0.098,
0.439
] |
[
[
-0.00265761,
-0.00075975,
-0.00183254
],
[
0.00032531,
0.000093,
0.00273703
],
[
0.00081963,
0.00023431,
-0.00187604
],
[
0.00151267,
0.00043244,
0.00097155
]
] | 0.532996 |
[
2.333,
2.344,
8.807,
12.632
] | 2.447728 |
pbe
| true |
2e68f8e18bcb9f9c923948ad55146e9b_8_Li2Ru1Pt1
| 8 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.52023339,
0.00373661,
-0.00216073
],
[
-2.88692795,
4.70517137,
-0.00216073
],
[
0.48641034,
0.86980474,
2.42581389
]
] |
agm004275638
|
[
[
0,
0,
0
],
[
1.3166527199999998,
2.35445399,
-0.00216073
],
[
3.0033218649999998,
0.436770675,
1.21182658
],
[
-1.200258805,
2.7874880550000003,
1.21182658
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.893109,
-0.00969488,
-0.10454041
],
[
-0.00969488,
6.881194,
-0.18694039
],
[
-0.10453973,
-0.1869392,
7.5178003
]
] | -22.343672 | -22.343672 |
[
0.025,
0.025,
2.959,
0.478
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.545277 |
[
9.604,
9.604,
12.499,
11.269
] | 3.506139 |
pbe
| true |
8ffee5b6b6d4b8da7705867681cb1fc8_12_Fe1Tc1Ag2
| 12 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.62049686,
-0.03058665,
0.00258783
],
[
5.62854774,
3.48588075,
0.00258783
],
[
1.65879101,
0.46792309,
4.38304998
]
] |
agm004275639
|
[
[
10.4308767075,
2.9424128925,
3.29116923
],
[
2.4143632029613857,
0.6810600508893734,
4.0738227101212425
],
[
6.198345612038614,
1.7484716341106268,
2.503340089878758
],
[
3.4769589025000003,
0.9808042975,
1.09705641
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.8736783,
0.00716188,
-0.14643884
],
[
0.00716188,
0.85030967,
-0.04130846
],
[
-0.14643875,
-0.04130844,
1.108665
]
] | -17.52655 | -17.52655 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00226251,
0.00063822,
-0.00154499
],
[
-0.00226251,
-0.00063822,
0.00154499
],
[
0,
0,
0
]
] | 0.000002 |
[
8.739,
2.329,
2.329,
3.266
] | 2.069641 |
pbe
| true |
9812f1f5bb948bd1f122b69ce6493c0f_12_Sb2Te1Pt1
| 12 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.07576392,
0.01426596,
0.02458365
],
[
-1.68804937,
4.78754475,
-0.02937024
],
[
1.69965845,
2.40089194,
4.13731913
]
] |
agm004275640
|
[
[
1.693857275,
2.4009053550000004,
-0.002393295
],
[
0,
0,
0
],
[
3.387711185,
1.20757895,
2.08095139
],
[
0.005804539999999969,
3.5942183450000003,
2.0539744449999997
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.8848868,
-0.01133717,
-0.01953811
],
[
-0.01133717,
0.8771204,
0.01380215
],
[
-0.01953811,
0.01380215,
0.89289564
]
] | -17.473525 | -17.473524 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.603,
2.375,
2.375,
3.348
] | 2.434092 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_139_Sb2Te1Pt1
| 12 |
[
"Pt",
"Sb",
"Te"
] | 3 |
ABC
|
PtSbTe
|
Sb Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.84616998,
0,
0
],
[
2.42308499,
4.19690631,
0
],
[
2.42308499,
1.39896877,
3.95688122
]
] |
agm004275642
|
[
[
4.84616998,
2.79793754,
1.97844061
],
[
2.42308499,
1.39896877,
0.989220305
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.2617005,
0,
0
],
[
0,
1.2617005,
0
],
[
0,
0,
1.2617005
]
] | -12.189343 | -12.189343 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 |
[
8.601,
2.326,
3.295
] | 2.813112 |
pbe
| true |
23cdf7286a8240e5d6cb88af50ff75e0_216_Sb1Te1Pt1
| 216 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.33299617,
-0.00386118,
-0.01950852
],
[
2.58326391,
4.66557727,
0.01950854
],
[
-3.60188275,
-2.93581262,
2.61700001
]
] |
agm004275643
|
[
[
2.84462173,
-0.3044078775000001,
1.29874575
],
[
1.4697555999999998,
2.0303113475,
1.31825428
],
[
4.2580115000027785,
1.6927108393930164,
2.6170000298575946
],
[
4.014495869997221,
2.3640506756069835,
1.0142405199543306e-8
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.8717184,
-0.22581796,
0.10175411
],
[
-0.22581796,
-2.621227,
-0.17279725
],
[
0.10175411,
-0.17279725,
-2.5989487
]
] | -30.998292 | -30.998293 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00093559,
-0.00055095,
0
],
[
0.00093559,
0.00055095,
0
]
] | -0.000006 |
[
15.347,
11.635,
10.053,
10.053
] | 2.112852 |
pbe
| true |
5c9fd658a884111066770f397378f8c0_71_In1Cu1W2
| 71 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
2.66944,
-3.54079742,
0
],
[
2.66944,
3.54079742,
0
],
[
0,
0,
3.27591339
]
] |
agm004275644
|
[
[
0,
0,
0
],
[
1.33472,
1.77039871,
1.637956695
],
[
1.33472,
-1.77039871,
1.637956695
],
[
2.66944,
0,
0
]
] |
[{"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
] |
[
[
7.2750616,
0,
0
],
[
0,
6.7827907,
0
],
[
0,
0,
7.119168
]
] | -23.309023 | -23.309023 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
2.24,
8.735,
8.735,
8.72
] | 3.596101 |
pbe
| true |
9671e59faf506f3845e8ebe84ee59d90_65_P1Pt3
| 65 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.58245773,
0,
0
],
[
0,
3.58245773,
0
],
[
0,
0,
7.28379403
]
] |
agm004275645
|
[
[
0,
0,
0.1039762326161903
],
[
1.791228865,
1.791228865,
1.674268483055024
],
[
0,
0,
2.885886466509255
],
[
1.791228865,
1.791228865,
6.261559862819531
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.739027,
0,
0
],
[
0,
1.739027,
0
],
[
0,
0,
2.0225284
]
] | -20.086906 | -20.086906 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00352197
],
[
0,
0,
0.00075652
],
[
0,
0,
-0.00811831
],
[
0,
0,
0.00383982
]
] | 0 |
[
8.734,
8.737,
2.346,
3.294
] | 2.207547 |
pbe
| true |
63ac9dedbc63e1314e3c0b621c464ebd_99_Sb1Te1Pt2
| 99 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.00183412,
0,
0
],
[
0,
4.62543556,
0.1282123
],
[
0,
2.00693372,
4.17036304
]
] |
agm004275646
|
[
[
0,
0.189530863212348,
0.12282904788081439
],
[
2.50091706,
1.4581849656846213,
0.9451564028273034
],
[
0,
2.464680787674247,
1.597664765280472
],
[
2.50091706,
5.836157257174428,
3.7822127927292866
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.2250812,
0,
0
],
[
0,
1.3426974,
1.249578
],
[
0,
1.249578,
0.15585294
]
] | -20.564944 | -20.564943 |
[
0,
0,
0,
0
] |
[
[
0,
-0.03154517,
-0.02113483
],
[
0,
0.03781569,
0.02485567
],
[
0,
-0.02489162,
-0.01675733
],
[
0,
0.0186211,
0.01303649
]
] | 0 |
[
8.785,
8.784,
2.36,
3.29
] | 1.528726 |
pbe
| true |
63ac9dedbc63e1314e3c0b621c464ebd_38_Sb1Te1Pt2
| 6 |
[
"Hg",
"Mo",
"Se"
] | 4 |
A2BC
|
HgMo2Se
|
Hg Mo2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.65950698,
0,
0
],
[
2.32975349,
4.03525141,
0
],
[
2.32975349,
1.3450838,
3.80447152
]
] |
agm004275647
|
[
[
4.65950698,
2.690167605,
1.90223576
],
[
0,
0,
0
],
[
2.32975349,
1.3450838025,
0.95111788
],
[
6.98926047,
4.0352514075,
2.85335364
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Mo",
"Mo",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.0972896,
0,
0
],
[
0,
6.0972896,
0
],
[
0,
0,
6.0972896
]
] | -22.572392 | -22.572392 |
[
0,
0.001,
-0.001,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000015 |
[
10.671,
10.447,
10.465,
3.715
] | 0.788622 |
pbe
| true |
d782605d07ab202cf2db643fd9eb1ab6_216_Hg1Mo2Se1
| 216 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.51242822,
0,
0
],
[
0,
2.75345965,
0.01811801
],
[
0,
1.55694336,
5.29140414
]
] |
agm004275648
|
[
[
2.25621411,
1.0776007525,
1.3273805375
],
[
2.25621411,
3.2328022575,
3.9821416125
],
[
0,
0.0745683913372399,
0.0734094289044311
],
[
0,
2.0806331136627603,
2.5813516460955688
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.03597,
0,
0
],
[
0,
-2.5820158,
-0.17266612
],
[
0,
-0.17266671,
-2.7964926
]
] | -30.697622 | -30.697622 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00388569,
-0.0008476
],
[
0,
0.00388569,
0.0008476
]
] | -0.00004 |
[
15.324,
11.688,
10.049,
10.049
] | 2.402531 |
pbe
| true |
b9f4e0850ee4f0bdd9e874798912ae4c_10_In1Cu1W2
| 10 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNiRh2
|
In Ni Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.25412262,
0,
0
],
[
0,
2.81431271,
0.28478753
],
[
0,
0.86936508,
5.14852934
]
] |
agm004275649
|
[
[
2.12706131,
0.9209194475,
1.3583292175
],
[
2.12706131,
2.7627583425,
4.0749876525
],
[
0,
3.361807437254608,
5.294224465664857
],
[
0,
2.163709247745392,
2.8557508393351427
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Rh",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.3287604,
0,
0
],
[
0,
-2.1112912,
-0.12217567
],
[
0,
-0.12217592,
-2.629748
]
] | -23.223858 | -23.223858 |
[
-0.005,
0.292,
0.065,
0.065
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00129143,
-0.0004715
],
[
0,
-0.00129143,
0.0004715
]
] | 0.40764 |
[
11.535,
14.495,
13.33,
13.33
] | 5.035515 |
pbe
| true |
892ae3d0fe54f40449ac199621ee284c_10_In1Ni1Rh2
| 10 |
[
"Hg",
"Mg",
"Ta"
] | 4 |
A2BC
|
HgMg2Ta
|
Mg2 Ta Hg
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.89322695,
-0.00828608,
-0.011441
],
[
2.85800541,
5.15383327,
0.01144099
],
[
-3.63339399,
-3.83510199,
2.61165925
]
] |
agm004275650
|
[
[
1.8001138,
1.9457524375,
1.3115501175000002
],
[
0.06489353839304961,
0.038156084810838396,
-7.415360000188654e-11
],
[
0.6773286516069508,
-1.3004844798108386,
2.611659245074154
],
[
3.31772457,
-0.6353072375000002,
1.3001091225
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Hg",
"Mg",
"Mg",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.2595465,
-0.00030154,
-0.01955391
],
[
-0.00030154,
3.2598822,
0.03325325
],
[
-0.01955391,
0.03325325,
3.3037019
]
] | -14.25836 | -14.25836 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00195185,
-0.00114765,
0
],
[
0.00195185,
0.00114765,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
10.644,
6.323,
6.323,
8.641
] | 2.980722 |
pbe
| true |
9859c829c31f6970e343767b3d397955_71_Mg2Ta1Hg1
| 71 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
CrLiSb2
|
Li Cr Sb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.18640453,
0,
0
],
[
0,
3.81710691,
-0.03378586
],
[
0,
1.91898334,
5.02179574
]
] |
agm004275651
|
[
[
0,
3.5765199108701013,
2.2343154222613477
],
[
2.093202265,
3.5969843980573644,
4.034504338867091
],
[
0,
5.508415873025571,
4.393888246422738
],
[
2.093202265,
1.6583054430469635,
1.8073166924488238
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Li",
"Sb",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.3317744,
0,
0
],
[
0,
1.2154436,
0.02145019
],
[
0,
0.02145027,
1.1453532
]
] | -19.789625 | -19.789625 |
[
3.11,
0.017,
-0.106,
-0.071
] |
[
[
0,
0.00103451,
-0.00482253
],
[
0,
-0.0028971,
0.00004841
],
[
0,
-0.00150082,
0.00176216
],
[
0,
0.00336342,
0.00301196
]
] | 3.107856 |
[
10.596,
2.325,
2.417,
2.421
] | 2.072611 |
pbe
| true |
ba1e5032558fa93d6b8a2b0d9994a225_6_Li1Cr1Sb2
| 6 |
[
"Au",
"Fe",
"Tc"
] | 4 |
A2BC
|
AuFe2Tc
|
Fe2 Tc Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.58506886,
-0.00254201,
-0.0039734
],
[
1.30790733,
4.39456954,
0.0039734
],
[
-2.94429377,
-2.19895395,
2.74200921
]
] |
agm004275652
|
[
[
0.6550508275000002,
2.1958146775,
1.372991305
],
[
2.948610702479768,
2.1930201290249602,
2.74200921
],
[
2.946559812520232,
2.19606721597504,
-1.3327989312483802e-19
],
[
2.2936315924999997,
-0.002741097499999956,
1.369017905
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Fe",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.8253326,
0.08800999,
0.05150377
],
[
0.08800999,
5.772839,
-0.06909642
],
[
0.05150355,
-0.06909613,
5.7378397
]
] | -29.494135 | -29.494135 |
[
0.027,
2.277,
2.277,
-0.37
] |
[
[
0,
0,
0
],
[
0.00113474,
0.00084572,
0
],
[
-0.00113474,
-0.00084572,
0
],
[
0,
0,
0
]
] | 4.162615 |
[
9.892,
12.678,
12.678,
11.353
] | 4.428635 |
pbe
| true |
b7463baa0aaf8d2def58ac2666f6f92b_139_Fe2Tc1Au1
| 71 |
[
"K",
"Pt",
"Tl"
] | 4 |
A2BC
|
KPt2Tl
|
K Tl Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93601422,
0,
0
],
[
2.46800711,
4.2747137,
0
],
[
2.46800711,
1.42490457,
4.03023873
]
] |
agm004275653
|
[
[
4.93601422,
2.849809135,
2.015119365
],
[
0,
0,
0
],
[
2.46800711,
1.4249045675,
1.0075596825
],
[
7.404021329999999,
4.274713702500001,
3.0226790474999996
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"K",
"Pt",
"Pt",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.564125,
0,
0
],
[
0,
6.564125,
0
],
[
0,
0,
6.564125
]
] | -14.295522 | -14.295522 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 |
[
7.68,
8.548,
8.605,
11.204
] | 3.770483 |
pbe
| true |
414d7cda9805f605e5133317cea4ab49_216_K1Tl1Pt2
| 216 |
[
"Cs",
"Fe",
"P"
] | 4 |
A2BC
|
CsFeP2
|
Cs Fe P2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.00066119,
0,
0
],
[
2.5003306,
4.33069963,
0
],
[
2.5003306,
1.44356654,
4.08302277
]
] |
agm004275654
|
[
[
5.000661194999999,
2.887133085,
2.041511385
],
[
2.5003305974999996,
1.4435665425,
1.0207556925
],
[
7.500991792500001,
4.3306996275,
3.0622670775000005
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cs"]}]
|
[
"Cs",
"P",
"P",
"Fe"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.70663786,
0,
0
],
[
0,
0.70663786,
0
],
[
0,
0,
0.70663786
]
] | -15.674963 | -15.674963 |
[
0.006,
-0.071,
-0.071,
3.286
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.115884 |
[
6.681,
2.371,
2.371,
12.244
] | 3.567229 |
pbe
| true |
0a31c9337cf721db007a0f03aa0f0660_225_Cs1Fe1P2
| 225 |
[
"Ba",
"Ir",
"Zn"
] | 3 |
ABC
|
BaIrZn
|
Ba Zn Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87535098,
0,
0
],
[
2.43767549,
4.2221778,
0
],
[
2.43767549,
1.4073926,
3.9807074
]
] |
agm004275655
|
[
[
4.87535098,
2.8147852,
1.9903537
],
[
7.3130264700000005,
4.2221778,
2.98553055
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ba",
"Ir",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.4824249,
0,
0
],
[
0,
1.4824249,
0
],
[
0,
0,
1.4824249
]
] | -11.341966 | -11.341967 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000542 |
[
8.111,
8.146,
10.636
] | 4.044365 |
pbe
| true |
3b9494f11c979b00dacf6a397d4f859e_216_Ba1Zn1Ir1
| 216 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
Cr2LiSb
|
Li Cr2 Sb
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42508941,
-0.05660153,
-0.02631088
],
[
2.26177247,
3.80381633,
-0.02631105
],
[
2.25040394,
1.26109168,
3.5959575
]
] |
agm004275656
|
[
[
2.2505911194699246,
1.261196826148105,
3.5957363151990442
],
[
6.702626810164108,
3.756049232023587,
2.6578001024530606
],
[
4.4686954360564535,
2.504188278642329,
1.7716754598415714
],
[
2.2343893711781324,
1.2521171006581273,
0.8857489769801041
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Cr",
"Li",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.3769808,
0.01208999,
0.03793863
],
[
0.01208999,
2.3621833,
0.02126002
],
[
0.03793863,
0.02126002,
2.4133751
]
] | -25.214107 | -25.214108 |
[
-2.873,
2.923,
0.026,
-0.009
] |
[
[
-0.00127655,
-0.00071536,
0.00104985
],
[
0.00177096,
0.00099242,
-0.00145645
],
[
-0.00046521,
-0.00026069,
0.00038259
],
[
-0.0000292,
-0.00001636,
0.00002401
]
] | 0.023938 |
[
10.772,
10.643,
2.377,
2.493
] | 0.96884 |
pbe
| true |
1ca87fbcb8863b74d9d52eaf1cab2eda_216_Li1Cr2Sb1
| 8 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.05658765,
-5.24645908,
0
],
[
2.05658765,
5.24645908,
0
],
[
0,
0,
3.94379209
]
] |
agm004275657
|
[
[
2.05658765,
-4.092481098384586,
0
],
[
2.05658765,
-1.1455390521852344,
1.971896045
],
[
2.05658765,
1.9048807951742255,
1.971896045
],
[
2.05658765,
3.3596291470072406,
0
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"P",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.6387013,
0,
0
],
[
0,
1.6530014,
0
],
[
0,
0,
1.6670313
]
] | -32.652723 | -32.65272 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00061268,
0
],
[
0,
-0.00334265,
0
],
[
0,
0.00299877,
0
],
[
0,
0.00095656,
0
]
] | 0 |
[
9.153,
9.196,
2.486,
12.657
] | 2.015235 |
pbe
| true |
06ea030a8bfe1e8c8254eb5889adc932_38_Y2P1Os1
| 38 |
[
"Fe",
"K",
"Ni"
] | 4 |
A2BC
|
FeK2Ni
|
K2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.17639304,
0,
0
],
[
2.58819652,
4.48288787,
0
],
[
2.58819652,
1.49429596,
4.22650721
]
] |
agm004275658
|
[
[
5.17639304,
2.9885919149999998,
2.113253605
],
[
0,
0,
0
],
[
2.58819652,
1.4942959574999999,
1.0566268025
],
[
7.76458956,
4.4828878725,
3.1698804075
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"K",
"K",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-0.5651817,
0,
0
],
[
0,
-0.5651817,
0
],
[
0,
0,
-0.5651817
]
] | -12.05857 | -12.05857 |
[
3.069,
-0.02,
-0.009,
0.628
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.551459 |
[
12.416,
7.615,
7.613,
14.422
] | 5.655711 |
pbe
| true |
024a129f55353aec9304998265a22c31_216_K2Fe1Ni1
| 216 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.24672144,
0,
0
],
[
0,
3.7418852,
-0.00164974
],
[
0,
1.87242508,
5.20277485
]
] |
agm004275659
|
[
[
2.12336072,
4.912482961273509,
5.1538739397405715
],
[
0,
4.9135467854384896,
4.3664307867447505
],
[
2.12336072,
1.1696239338294732,
1.2786130284437132
],
[
0,
3.040122038182779,
2.203895072098714
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Os",
"P",
"P",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.3073535,
0,
0
],
[
0,
2.4698474,
0.02011974
],
[
0,
0.02011966,
2.1139374
]
] | -31.049645 | -31.049644 |
[
0,
0,
0,
0
] |
[
[
0,
0.00259863,
-0.00058395
],
[
0,
-0.00266797,
0.00088961
],
[
0,
-0.00120323,
0.00245522
],
[
0,
0.00127256,
-0.00276087
]
] | 0 |
[
12.824,
2.535,
2.492,
9.069
] | 1.884121 |
pbe
| true |
3381ebad8be5049280fa858d94b6fbac_38_Y1P2Os1
| 6 |
[
"Br",
"Se",
"W"
] | 4 |
A2BC
|
Br2SeW
|
W Se Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.31186364,
0,
0
],
[
0,
6.74307852,
0.27110814
],
[
0,
3.01063672,
6.01087967
]
] |
agm004275660
|
[
[
0,
8.61726540713444,
5.870147152574534
],
[
1.65593182,
2.1120680541579135,
1.7469313150848615
],
[
0,
5.930179828776538,
3.952745058727243
],
[
1.65593182,
7.72477468228759,
4.135145875684686
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Br",
"Br",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.8632411,
0,
0
],
[
0,
1.7291348,
-0.05156378
],
[
0,
-0.05156394,
1.6822461
]
] | -20.583746 | -20.583746 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00322918,
-0.00440878
],
[
0,
-0.00078366,
-0.00442692
],
[
0,
-0.00561452,
0.00098227
],
[
0,
0.00962736,
0.00785343
]
] | 0 |
[
4.87,
4.871,
3.848,
9.994
] | 0.19645 |
pbe
| true |
a33b90181ffbf9c5b705f435df50de34_6_W1Se1Br2
| 6 |
[
"Br",
"Se",
"W"
] | 4 |
A2BC
|
Br2SeW
|
W Se Br2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.53168823,
0.12629118,
0.07430586
],
[
9.98705669,
3.34531091,
0.07430586
],
[
9.98705669,
1.68972746,
2.88815642
]
] |
agm004275661
|
[
[
0.734390871856834,
0.1242528669340855,
0.0731065792164134
],
[
7.6328981087282886,
1.291423286113688,
0.7598338863140705
],
[
14.450899925034923,
2.44497285338425,
1.4385471015549047
],
[
22.94051350937995,
3.8813453185679765,
2.2836646429146117
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Br",
"Br",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.3370163,
0.04379281,
0.02576635
],
[
0.04379281,
2.0855904,
0.00435945
],
[
0.02576635,
0.00435945,
2.080746
]
] | -19.754043 | -19.754044 |
[
0,
0,
0,
0
] |
[
[
0.00936188,
0.00158395,
0.00093195
],
[
0.00239234,
0.00040476,
0.00023815
],
[
0.00128187,
0.00021688,
0.00012761
],
[
-0.01303609,
-0.0022056,
-0.00129771
]
] | 0.000014 |
[
4.873,
4.708,
3.854,
9.94
] | 2.678145 |
pbe
| true |
6572b9eb7bd78c756e6f030eec75660e_160_W1Se1Br2
| 160 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.84182614,
0.00683377,
0
],
[
1.35728016,
4.64770025,
0
],
[
-3.09955461,
-2.32726811,
2.90170838
]
] |
agm004275662
|
[
[
3.09955315,
2.32726701,
0
],
[
2.42091234,
0.003416335000000048,
1.45085419
],
[
0,
0,
0
],
[
0.6786393500000001,
2.3238495749999997,
1.45085419
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.3541389,
0.30327263,
0.00000139
],
[
0.30327263,
-2.5303411,
0.00000104
],
[
0.00000139,
0.00000104,
-2.7580457
]
] | -30.577572 | -30.577572 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000014 |
[
15.331,
11.709,
10.057,
10.01
] | 2.72592 |
pbe
| true |
6dda8db86f135b82417865546366476b_119_In1Cu1W2
| 119 |
[
"Hg",
"Mo",
"Se"
] | 4 |
A2BC
|
HgMo2Se
|
Hg Mo2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0014515,
-0.02789365,
0
],
[
-1.39173271,
2.65943025,
0
],
[
0,
0,
8.99915909
]
] |
agm004275663
|
[
[
0.8048593949999999,
1.3157683,
6.749369317499999
],
[
0,
0,
0.22869868966826057
],
[
0,
0,
4.270880855331739
],
[
0.8048593949999999,
1.3157683,
2.2497897725
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Mo",
"Mo",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.7258663,
0.4109232,
0
],
[
0.4109232,
6.1462727,
0
],
[
0,
0,
6.5149236
]
] | -22.8337 | -22.8337 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00950176
],
[
0,
0,
0.00950176
],
[
0,
0,
0
]
] | 0.000354 |
[
10.581,
10.47,
10.47,
3.889
] | 4.31377 |
pbe
| true |
f86ceeb9734e6ee8e6cdebc0fb113fb0_65_Hg1Mo2Se1
| 65 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.89163474,
0.00054198,
-0.00032912
],
[
4.11539538,
2.64416557,
-0.00032912
],
[
0.55701489,
0.16355463,
5.12069943
]
] |
agm004275664
|
[
[
4.823161867548387,
1.4162107190496973,
2.5960769700260595
],
[
7.180375724228376,
2.108352434938038,
3.7305294217942775
],
[
9.015122660510961,
2.647083738658172,
0.1384705003445159
],
[
2.3344372926419723,
0.6854539009070179,
1.2143266528417298
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.4352326,
-0.06685964,
0.10286242
],
[
-0.06685964,
-2.2271616,
0.03020319
],
[
0.10286248,
0.03020321,
-2.3414419
]
] | -30.733127 | -30.733128 |
[
0,
0,
0,
0
] |
[
[
-0.00074674,
-0.00021926,
0.00915919
],
[
0.00185231,
0.00054389,
-0.00545642
],
[
-0.0009701,
-0.00028485,
-0.00165642
],
[
-0.00013547,
-0.00003978,
-0.00204635
]
] | -0 |
[
15.314,
11.675,
10.037,
10.078
] | 1.474952 |
pbe
| true |
b9f4e0850ee4f0bdd9e874798912ae4c_8_In1Cu1W2
| 8 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNiRh2
|
In Ni Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.13456113,
0,
0
],
[
0,
3.13399378,
0
],
[
0,
0,
6.099987
]
] |
agm004275665
|
[
[
1.567280565,
1.56699689,
1.52499675
],
[
1.567280565,
1.56699689,
4.57499025
],
[
0,
0,
5.948096225702339
],
[
0,
0,
3.2018842742976603
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Rh",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.7892603,
0,
0
],
[
0,
-1.7369411,
0
],
[
0,
0,
-1.869818
]
] | -23.633562 | -23.633562 |
[
-0.013,
0.931,
0.466,
0.466
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00152932
],
[
0,
0,
-0.00152932
]
] | 1.820916 |
[
11.551,
14.433,
13.35,
13.35
] | 4.140585 |
pbe
| true |
781cf50100d6849762c2e40b50c0f125_123_In1Ni1Rh2
| 47 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.59584561,
0.0020417,
0.00119662
],
[
9.17033597,
2.8258088,
0.00119662
],
[
9.17033597,
1.38186551,
2.46488225
]
] |
agm004275666
|
[
[
14.046580478142479,
2.1166601964169955,
1.2405548998727445
],
[
21.04551175010117,
3.1713196748477337,
1.8586810336183661
],
[
27.87340141399481,
4.200205124910087,
2.4617012485037075
],
[
6.8758002327615415,
1.0361050288251832,
0.6072515430051819
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.5958223,
0.02924843,
0.01714223
],
[
0.02924843,
-2.7855134,
0.00258314
],
[
0.01714223,
0.00258314,
-2.7884068
]
] | -30.752564 | -30.752563 |
[
0,
0,
0,
0
] |
[
[
-0.00026096,
-0.00003932,
-0.00002305
],
[
0.00017377,
0.00002619,
0.00001535
],
[
-0.0015775,
-0.00023771,
-0.00013932
],
[
0.00166469,
0.00025085,
0.00014702
]
] | 0.000001 |
[
15.312,
11.648,
10.022,
10.012
] | 2.055086 |
pbe
| true |
ae7e84893058a2a86fea475f0860ecd5_160_In1Cu1W2
| 160 |
[
"Mo",
"Ni",
"Ta"
] | 4 |
A2BC
|
MoNiTa2
|
Ta2 Ni Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.57837617,
0,
0
],
[
0,
2.74431288,
0.00170484
],
[
0,
0.85206812,
5.09444732
]
] |
agm004275667
|
[
[
0,
1.8058571363977303,
2.472431372243977
],
[
2.289188085,
2.697668484673895,
3.897356620434643
],
[
0,
3.557511475966709,
5.033281239654477
],
[
2.289188085,
0.9299154029616651,
1.3373111676669014
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Ni",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.4367726,
0,
0
],
[
0,
-2.306576,
0.04223076
],
[
0,
0.04223112,
-2.2686937
]
] | -40.166735 | -40.166737 |
[
0,
0,
0,
0
] |
[
[
0,
0.00199039,
0.0016479
],
[
0,
-0.00573374,
-0.00199824
],
[
0,
0.00197959,
0.00002867
],
[
0,
0.00176376,
0.00032167
]
] | 0.000096 |
[
10.758,
14.456,
8.958,
8.976
] | 4.290245 |
pbe
| true |
5eb7b9a26915154f930f9d15f8b36557_6_Ta2Ni1Mo1
| 6 |
[
"Mo",
"Ni",
"Ta"
] | 3 |
ABC
|
MoNiTa
|
Ta Ni Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.24188384,
0,
0
],
[
2.12094192,
3.67357917,
0
],
[
2.12094192,
1.22452639,
3.46348365
]
] |
agm004275668
|
[
[
0,
0,
0
],
[
4.24188384,
2.44905278,
1.731741825
],
[
6.36282576,
3.67357917,
2.5976127375
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.2006888,
0,
0
],
[
0,
-3.2006888,
0
],
[
0,
0,
-3.2006888
]
] | -25.63717 | -25.637169 |
[
0.81,
0.258,
0.035
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.199945 |
[
10.738,
14.494,
9.048
] | 4.636077 |
pbe
| true |
a1706818f345a5c44c5ed831ead4ba7b_216_Ta1Ni1Mo1
| 216 |
[
"Ir",
"Tc",
"W"
] | 3 |
ABC
|
IrTcW
|
Tc Ir W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.84073265,
0.00166962,
0.00127148
],
[
2.46153997,
4.16815503,
-0.00127147
],
[
-3.23073467,
-2.8211312,
2.24416338
]
] |
agm004275669
|
[
[
4.061598680691466,
1.3430178182723926,
2.2441633899863884
],
[
2.447408587751328,
1.3975463789007616,
3.351571099970045e-9
],
[
1.6340685585344805,
-0.04317733887139985,
2.2441633866620396
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"Tc",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
9.915214,
-0.0447276,
-0.0047031
],
[
-0.0447276,
9.968,
0.00821882
],
[
-0.0047031,
0.00821882,
10.000652
]
] | -32.338204 | -32.338203 |
[
0,
0,
0
] |
[
[
-0.00158252,
-0.00090367,
0
],
[
-0.00525731,
-0.00300209,
0
],
[
0.00683983,
0.00390576,
0
]
] | 0.000038 |
[
8.415,
11.451,
10.106
] | 3.143905 |
pbe
| true |
0b26ab9c2ecb78d740acfcf05707f696_44_Tc1Ir1W1
| 44 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.73444707,
0,
0
],
[
0,
4.19698306,
0
],
[
0,
0,
5.8399972
]
] |
agm004275670
|
[
[
0,
0,
2.875690482843628
],
[
1.367223535,
2.09849153,
4.298542553453951
],
[
0,
0,
0.16290853229313199
],
[
1.367223535,
2.09849153,
1.422854231409288
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-3.500675,
0,
0
],
[
0,
-2.330743,
0
],
[
0,
0,
-3.0266695
]
] | -30.705548 | -30.705547 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00093833
],
[
0,
0,
-0.00271841
],
[
0,
0,
0.00056135
],
[
0,
0,
0.00121873
]
] | -0.000008 |
[
15.314,
11.616,
10.09,
10.067
] | 2.564275 |
pbe
| true |
b9f4e0850ee4f0bdd9e874798912ae4c_25_In1Cu1W2
| 25 |
[
"Br",
"P",
"Re"
] | 4 |
A2BC
|
BrPRe2
|
Re2 P Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.85392227,
-0.01815123,
0
],
[
-1.35964303,
2.50929724,
0
],
[
0,
0,
10.29949691
]
] |
agm004275671
|
[
[
0,
0,
4.744883677055366
],
[
0.74713962,
1.245573005,
8.384269514341284
],
[
0,
0,
0.0739066149519325
],
[
0.74713962,
1.245573005,
2.2461855586514172
]
] |
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Br",
"P",
"Re",
"Re"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.097146,
0.06549651,
0
],
[
0.06549651,
4.1670494,
0
],
[
0,
0,
4.880116
]
] | -29.260317 | -29.260317 |
[
0,
0,
0,
-0.001
] |
[
[
0,
0,
-0.00569395
],
[
0,
0,
0.015702
],
[
0,
0,
-0.01944989
],
[
0,
0,
0.00944183
]
] | -0.001251 |
[
4.819,
2.367,
11.328,
11.153
] | 3.501459 |
pbe
| true |
869ff22bf954cd16acce9eea20d05f74_35_Re2P1Br1
| 35 |
[
"Mo",
"Ni",
"Ta"
] | 4 |
A2BC
|
Mo2NiTa
|
Ta Ni Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.50894853,
-0.00151906,
-0.00088971
],
[
9.10497764,
2.74216824,
-0.00088971
],
[
9.10497764,
1.34058496,
2.392137
]
] |
agm004275672
|
[
[
27.51114314184002,
4.050644188187482,
2.3724412045413534
],
[
14.06721257315998,
2.071207021812518,
1.2130951654586468
],
[
6.9297259525,
1.0203085349999998,
0.597589395
],
[
20.7891778575,
3.0609256049999995,
1.792768185
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Mo",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.1670246,
-0.0978384,
-0.05730344
],
[
-0.0978384,
-2.5169318,
-0.00843716
],
[
-0.05730344,
-0.00843716,
-2.507468
]
] | -38.139507 | -38.139507 |
[
0,
0,
0,
0
] |
[
[
-0.00048697,
-0.0000717,
-0.00004199
],
[
0.00048697,
0.0000717,
0.00004199
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
10.666,
10.666,
14.478,
9.015
] | 5.528315 |
pbe
| true |
65f9077e5486333b0218c00547164281_166_Ta1Ni1Mo2
| 166 |
[
"Mo",
"Ni",
"Ta"
] | 4 |
A2BC
|
Mo2NiTa
|
Ta Ni Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27565452,
0,
0
],
[
0,
4.23012949,
0
],
[
0,
0,
4.41153865
]
] |
agm004275673
|
[
[
0,
0,
0
],
[
1.63782726,
2.115064745,
0
],
[
1.63782726,
0,
2.205769325
],
[
0,
2.115064745,
2.205769325
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Mo",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.355556,
0,
0
],
[
0,
-2.6790752,
0
],
[
0,
0,
-2.4178827
]
] | -39.331323 | -39.33132 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00003 |
[
10.657,
10.857,
14.531,
8.85
] | 4.20488 |
pbe
| true |
81c0c9758d09db14b2610836e46e02d9_47_Ta1Ni1Mo2
| 47 |
[
"Mo",
"Ni",
"Ta"
] | 4 |
A2BC
|
MoNi2Ta
|
Ta Ni2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.02567707,
0.03156456,
0.09851054
],
[
-2.41698966,
3.98169302,
-0.05471798
],
[
1.19169877,
0.74122333,
2.3133005
]
] |
agm004275674
|
[
[
1.8043437050000002,
2.0066287899999997,
0.021896279999999997
],
[
0,
0,
0
],
[
3.6086879200000004,
0.38639394499999996,
1.20590552
],
[
-0.6126454450000001,
2.361458175,
1.12929126
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Ni",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-6.0334606,
-0.06630367,
-0.20693156
],
[
-0.06630978,
-6.6055984,
0.28252125
],
[
-0.20695063,
0.28252125,
-5.814398
]
] | -34.650691 | -34.650692 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
10.698,
14.548,
14.548,
8.978
] | 2.881865 |
pbe
| true |
1a36862fbe64f235e96fb1002a41bb6a_65_Ta1Ni2Mo1
| 12 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNi2Rh
|
In Ni2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.81859973,
0,
0
],
[
0,
3.82549397,
0
],
[
0,
0,
3.85205471
]
] |
agm004275676
|
[
[
0,
1.912746985,
1.926027355
],
[
0,
0,
0
],
[
1.909299865,
1.912746985,
0
],
[
1.909299865,
0,
1.926027355
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-4.7164726,
0,
0
],
[
0,
-5.3066344,
0
],
[
0,
0,
-5.5803514
]
] | -21.972636 | -21.972637 |
[
-0.018,
0.427,
0.425,
0.197
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.989207 |
[
11.628,
14.477,
14.477,
13.381
] | 4.925158 |
pbe
| true |
defebb0ec00a29d354f72703b819a74a_123_In1Ni2Rh1
| 47 |
[
"Hg",
"Mo",
"Se"
] | 4 |
A2BC
|
HgMo2Se
|
Hg Mo2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.1100604,
0.01716494,
1e-8
],
[
1.82373274,
4.77357422,
1e-8
],
[
-3.46689806,
-2.39537061,
2.8906452
]
] |
agm004275678
|
[
[
2.5550294549999997,
0.008581955000000141,
1.4453226099999998
],
[
0,
0,
0
],
[
0.9118656249999999,
2.3867865950000002,
1.4453226099999998
],
[
3.4668965700000003,
2.39536958,
1e-8
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Mo",
"Mo",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.2725086,
-0.05439319,
-0.00000326
],
[
-0.05439319,
6.3136516,
-0.00000225
],
[
-0.00000326,
-0.00000225,
6.351222
]
] | -22.466723 | -22.466722 |
[
0,
0.003,
-0.002,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001429 |
[
10.706,
10.449,
10.435,
3.749
] | 4.314065 |
pbe
| true |
d782605d07ab202cf2db643fd9eb1ab6_119_Hg1Mo2Se1
| 119 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.80751704,
0.18120759,
0
],
[
-0.17306196,
2.80803092,
0
],
[
0,
0,
8.20997707
]
] |
agm004275679
|
[
[
1.31722754,
1.4946192550000001,
2.0524942675
],
[
1.31722754,
1.4946192550000001,
6.157482802500001
],
[
0,
0,
0.23944143615365832
],
[
0,
0,
3.865547098846342
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.4637082,
-0.1896728,
0
],
[
-0.1896728,
-2.511763,
0
],
[
0,
0,
-2.0580206
]
] | -30.435192 | -30.435192 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00290457
],
[
0,
0,
0.00290457
]
] | 0.000001 |
[
15.38,
11.659,
9.995,
9.995
] | 1.98623 |
pbe
| true |
b0384d884e12f08a2128d3b5d46502ac_123_In1Cu1W2
| 65 |
[
"Cu",
"In",
"W"
] | 3 |
ABC
|
CuInW
|
In Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.4059394,
0,
0
],
[
2.2029697,
3.81565544,
0
],
[
2.2029697,
1.27188515,
3.59743445
]
] |
agm004275680
|
[
[
4.4059394,
2.543770295,
1.798717225
],
[
6.608909100000001,
3.8156554424999998,
2.6980758375000002
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.726383,
0,
0
],
[
0,
-2.726383,
0
],
[
0,
0,
-2.726383
]
] | -15.679191 | -15.679191 |
[
0.022,
0.006,
1.599
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.909934 |
[
15.288,
11.795,
9.864
] | 2.240529 |
pbe
| true |
cfac8e96e166f2e2c0628108616a93ee_216_In1Cu1W1
| 216 |
[
"Cu",
"In",
"W"
] | 3 |
ABC
|
CuInW
|
In Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.48566298,
0,
0
],
[
-2.24283149,
3.88469809,
0
],
[
0,
0,
2.84425846
]
] |
agm004275681
|
[
[
0,
0,
0.4721215620171214
],
[
2.2428315124283147,
1.2948993503843396,
0.47515157899714394
],
[
-2.2428315066915767e-8,
2.5897987396156603,
1.8969853189857344
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.398628,
0,
0
],
[
0,
-3.398628,
0
],
[
0,
0,
-4.2202473
]
] | -17.940677 | -17.940678 |
[
0,
0,
0
] |
[
[
0,
0,
-0.01227286
],
[
0,
0,
0.00695343
],
[
0,
0,
0.00531943
]
] | 0 |
[
15.331,
11.706,
9.889
] | 3.065004 |
pbe
| true |
8ff250a8d3159b5eb8e233de45874d92_187_In1Cu1W1
| 156 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNi2Rh
|
In Ni2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.64497203,
-0.0167171,
0.05462589
],
[
3.73790167,
2.75755974,
0.05462589
],
[
1.01997837,
0.33348948,
4.39825975
]
] |
agm004275682
|
[
[
2.3726311519061976,
0.7757493263935675,
1.0777903461185716
],
[
1.0614921047690833,
0.3470627030687332,
4.326028275816648
],
[
7.014240082000982,
2.293357740909234,
3.391497660816085
],
[
4.675893052495,
1.5288178622200392,
2.364210761156178
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-5.9208426,
-0.25139353,
0.16263004
],
[
-0.25139353,
-5.23415,
0.05317309
],
[
0.16263013,
0.05317313,
-6.311469
]
] | -21.748512 | -21.748512 |
[
-0.012,
0.222,
0.332,
0.256
] |
[
[
0.00008891,
0.00002907,
0.00226825
],
[
-0.0007398,
-0.00024188,
0.00006582
],
[
0.0004963,
0.00016227,
-0.00568413
],
[
0.00015459,
0.00005054,
0.00335006
]
] | 0.773925 |
[
11.612,
14.484,
14.504,
13.34
] | 5.41992 |
pbe
| true |
41f5300101f6a59d09b4fb9ce895371e_8_In1Ni2Rh1
| 8 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNi2Rh
|
In Ni2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.59437528,
-0.06744805,
-0.01896497
],
[
1.32795582,
4.39879149,
0.01896494
],
[
-2.94948529,
-2.18164438,
2.76661468
]
] |
agm004275683
|
[
[
2.3030276515533785,
-0.041710441626868766,
1.3738248475000006
],
[
2.972671338125794,
2.1495714586222574,
2.766614650000884
],
[
2.9613402587674504,
2.16579949463148,
-1.5000885001262955e-8
],
[
0.669817862330067,
2.1914092850596965,
1.392789802500001
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-5.6996636,
0.11880898,
-0.10594652
],
[
0.11880898,
-5.7752213,
0.14486705
],
[
-0.10594652,
0.14486705,
-5.857078
]
] | -21.909912 | -21.909912 |
[
-0.015,
0.256,
0.256,
0.208
] |
[
[
0,
0,
0
],
[
0.00152851,
0.00111789,
0
],
[
-0.00152851,
-0.00111789,
0
],
[
0,
0,
0
]
] | 0.67259 |
[
11.612,
14.497,
14.497,
13.374
] | 5.864459 |
pbe
| true |
defebb0ec00a29d354f72703b819a74a_139_In1Ni2Rh1
| 71 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.8585201,
0.02590062,
0
],
[
-0.02646796,
2.8585149,
0
],
[
0,
0,
7.50074369
]
] |
agm004275685
|
[
[
0,
0,
7.425984302693828
],
[
0,
0,
3.825131232306172
],
[
1.4160260699999998,
1.4422077599999998,
1.8751859225
],
[
1.4160260699999998,
1.4422077599999998,
5.6255577675
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.8773246,
0.08791872,
0
],
[
0.08791872,
-5.874103,
0
],
[
0,
0,
-5.124954
]
] | -22.641071 | -22.641071 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02570779
],
[
0,
0,
0.02570779
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.355,
15.355,
11.571,
9.943
] | 0.6802 |
pbe
| true |
09b27f2b484ae211349c0a51377ebff8_123_In1Cu2W1
| 65 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.89182726,
0,
0
],
[
0,
2.89182726,
0
],
[
0,
0,
7.28859508
]
] |
agm004275687
|
[
[
0,
0,
0.1235357828439852
],
[
1.44591363,
1.44591363,
1.5726842127753642
],
[
0,
0,
3.5062602226129456
],
[
1.44591363,
1.44591363,
5.730412328881755
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-6.391543,
0,
0
],
[
0,
-6.391543,
0
],
[
0,
0,
-5.259155
]
] | -22.664237 | -22.664236 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00215878
],
[
0,
0,
-0.0049826
],
[
0,
0,
-0.00109823
],
[
0,
0,
0.00392205
]
] | 0.000002 |
[
15.372,
15.345,
11.584,
9.958
] | 1.65697 |
pbe
| true |
1570defa85779e104e459b6c5a7a802a_99_In1Cu2W1
| 99 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.4690371,
0,
0
],
[
2.23451855,
3.87029966,
0
],
[
2.23451855,
1.29009989,
3.64895351
]
] |
agm004275688
|
[
[
0,
0,
0
],
[
2.23451855,
1.2900998875,
0.9122383775
],
[
4.4690371,
2.580199775,
1.824476755
],
[
6.703555650000001,
3.8702996625,
2.7367151325
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.2004266,
0,
0
],
[
0,
-5.2004266,
0
],
[
0,
0,
-5.2004266
]
] | -21.145775 | -21.145775 |
[
0.09,
0.002,
0.026,
1.062
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.360268 |
[
15.314,
15.295,
11.703,
9.969
] | 4.065843 |
pbe
| true |
c64fb43dcc457150d89a6775bd2549d5_216_In1Cu2W1
| 216 |
[
"Ca",
"Pt",
"Y"
] | 3 |
ABC
|
CaPtY
|
Ca Y Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.89508185,
0,
0
],
[
2.44754092,
4.23926523,
0
],
[
2.44754092,
1.41308841,
3.99681759
]
] |
agm004275689
|
[
[
0,
0,
0
],
[
4.895081845,
2.82617682,
1.998408795
],
[
7.3426227675,
4.23926523,
2.9976131925000002
]
] |
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Ca",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.312331,
0,
0
],
[
0,
2.312331,
0
],
[
0,
0,
2.312331
]
] | -16.815341 | -16.815342 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 |
[
9.025,
8.196,
8.802
] | 2.618256 |
pbe
| true |
e3d8af77aad3e362a1ab50f05c079cd6_216_Ca1Y1Pt1
| 216 |
[
"Ca",
"Pt",
"Y"
] | 3 |
ABC
|
CaPtY
|
Ca Y Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.13934172,
0,
0
],
[
-2.06967086,
3.58477508,
0
],
[
0,
0,
6.3998349
]
] |
agm004275690
|
[
[
-2.0696708762155087e-8,
2.389850065282584,
3.6153366852054574
],
[
0,
0,
0.5610727577028121
],
[
2.069670880696709,
1.1949250147174164,
2.223425393093382
]
] |
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Ca",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.0190997,
0,
0
],
[
0,
2.0190997,
0
],
[
0,
0,
2.3268096
]
] | -16.609165 | -16.609165 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00397536
],
[
0,
0,
0.00839084
],
[
0,
0,
-0.00441548
]
] | 0.000002 |
[
9.063,
8.133,
8.891
] | 2.751623 |
pbe
| true |
dfec0e636a5fd122aa8f1ae764b0a377_156_Ca1Y1Pt1
| 156 |
[
"Ba",
"Ir",
"Si"
] | 4 |
A2BC
|
BaIr2Si
|
Ba Si Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.97073662,
-0.00702695,
0.0046455
],
[
2.74742725,
5.30107428,
-0.0046455
],
[
-3.48416386,
-4.08782516,
2.60769138
]
] |
agm004275691
|
[
[
1.9009666118220068,
1.9846631741419611,
1.30152294
],
[
8.350244887711666,
5.070630962186318,
-2.8255453898617944e-19
],
[
3.2871729792277162,
-0.8062894401333804,
1.30616844
],
[
1.2886974762386112,
-1.1895366911948995,
2.60769138
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Ba",
"Ir",
"Ir",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.8995569,
0.09898762,
-0.05406679
],
[
0.09898762,
2.796655,
0.08903806
],
[
-0.05406679,
0.08903806,
2.8707783
]
] | -23.630178 | -23.630178 |
[
0,
0,
0,
0
] |
[
[
-0.00233633,
-0.00141872,
0
],
[
0.00471053,
0.00286044,
0
],
[
-0.00501777,
-0.00304701,
0
],
[
0.00264357,
0.00160529,
0
]
] | 0.000207 |
[
8.241,
7.893,
8.378,
1.538
] | 4.923523 |
pbe
| true |
8283de1000dd1bf848d7e8ef21a66f2b_44_Ba1Si1Ir2
| 44 |
[
"Mo",
"Ni",
"Ta"
] | 4 |
A2BC
|
MoNi2Ta
|
Ta Ni2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.7301307,
0.1156813,
0
],
[
-0.12417052,
2.72975777,
0
],
[
0,
0,
7.4671497
]
] |
agm004275692
|
[
[
1.3029800900000001,
1.422719535,
5.840644623664923
],
[
0,
0,
0.120805339962528
],
[
1.3029800900000001,
1.422719535,
1.700579201359077
],
[
0,
0,
3.5386953850134724
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Mo",
"Ni",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-5.5433016,
0.29195815,
0
],
[
0.29195815,
-5.4919,
0
],
[
0,
0,
-6.51135
]
] | -34.42606 | -34.42606 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00155932
],
[
0,
0,
0.00582715
],
[
0,
0,
-0.00266892
],
[
0,
0,
-0.00471755
]
] | 0 |
[
10.672,
14.539,
14.55,
8.975
] | 1.707091 |
pbe
| true |
0eaa4594ab8d87a50f2057c78069a6d1_99_Ta1Ni2Mo1
| 35 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.38198349,
0,
0
],
[
0,
4.38198349,
0
],
[
0,
0,
3.03478631
]
] |
agm004275693
|
[
[
0,
0,
1.517393155
],
[
2.190991745,
0,
0
],
[
0,
2.190991745,
0
],
[
2.190991745,
2.190991745,
1.517393155
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.894702,
0,
0
],
[
0,
4.894702,
0
],
[
0,
0,
5.2059565
]
] | -37.183308 | -37.183308 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000006 |
[
11.547,
10.735,
10.735,
2.379
] | 4.328999 |
pbe
| true |
18e52ab94fb32fd7cbbeb8cebce42a13_123_Tc1Mo2P1
| 123 |
[
"Ba",
"Ir",
"Si"
] | 4 |
A2BC
|
Ba2IrSi
|
Ba2 Si Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49214619,
0,
0
],
[
0,
3.49214619,
0
],
[
0,
0,
9.71597437
]
] |
agm004275695
|
[
[
0,
0,
8.844687858667422
],
[
1.746073095,
1.746073095,
3.284877952622279
],
[
0,
0,
5.684037577062013
],
[
1.746073095,
1.746073095,
6.476332633808029
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Ba",
"Ba",
"Ir",
"Si"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.2026844,
0,
0
],
[
0,
1.2026844,
0
],
[
0,
0,
1.2786814
]
] | -18.39083 | -18.390831 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0015222
],
[
0,
0,
-0.00243193
],
[
0,
0,
0.0075666
],
[
0,
0,
-0.00361247
]
] | -0.000006 |
[
8.069,
8.059,
8.188,
1.556
] | 2.629832 |
pbe
| true |
47d99700d5b8a932bf68a0342e7b0539_99_Ba2Si1Ir1
| 99 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
CrLiSb2
|
Li Cr Sb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.446152,
-0.00390723,
-0.00231849
],
[
7.76917188,
3.31322609,
-0.00231849
],
[
7.76917188,
1.58557838,
2.90919468
]
] |
agm004275696
|
[
[
5.99612394,
1.2237243100000001,
0.7261394250000001
],
[
17.98837182,
3.67117293,
2.1784182750000003
],
[
23.7839237352923,
4.853963319187693,
2.8802681329147113
],
[
12.1928199047077,
2.4883825408123066,
1.4765684170852889
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Li",
"Sb",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.97339946,
0.01738896,
0.01031834
],
[
0.01738896,
0.8917442,
0.00210583
],
[
0.01031834,
0.00210583,
0.8894449
]
] | -19.919986 | -19.919987 |
[
1.424,
0.005,
-0.049,
-0.049
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00291085,
-0.00059406,
-0.00035251
],
[
0.00291085,
0.00059406,
0.00035251
]
] | 1.366891 |
[
10.725,
2.206,
2.464,
2.464
] | 2.263584 |
pbe
| true |
0eed1b859da464b029052b1b1d712a47_166_Li1Cr1Sb2
| 166 |
[
"Ca",
"P",
"Pt"
] | 4 |
A2BC
|
Ca2PPt
|
Ca2 P Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.85383321,
0,
0
],
[
2.42691661,
4.20354287,
0
],
[
2.42691661,
1.40118096,
3.96313822
]
] |
agm004275698
|
[
[
0,
0,
0
],
[
2.4269166075,
1.4011809574999998,
0.990784555
],
[
4.853833215,
2.8023619149999996,
1.98156911
],
[
7.280749822500001,
4.2035428725,
2.972353665
]
] |
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"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"]}]
|
[
"Ca",
"Ca",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.5762556,
0,
0
],
[
0,
2.5762556,
0
],
[
0,
0,
2.5762556
]
] | -17.311688 | -17.311687 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.27,
8.236,
2.398,
8.678
] | 2.189367 |
pbe
| true |
209811b79d463419328a83f0e8ef6139_216_Ca2P1Pt1
| 216 |
[
"Cr",
"Li",
"Sb"
] | 3 |
ABC
|
CrLiSb
|
Li Cr Sb
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.5572693,
0,
0
],
[
-2.27863465,
3.94671098,
0
],
[
0,
0,
3.24075611
]
] |
agm004275699
|
[
[
0,
0,
3.131297563115962
],
[
2.2786346727863465,
1.3155703135109633,
1.2229756379148904
],
[
-2.2786346596409822e-8,
2.6311406664890367,
2.1272390189691475
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Li",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.2662771,
0,
0
],
[
0,
1.2662771,
0
],
[
0,
0,
2.0118084
]
] | -15.341624 | -15.341624 |
[
3.741,
0.015,
-0.067
] |
[
[
0,
0,
-0.00150476
],
[
0,
0,
-0.00165788
],
[
0,
0,
0.00316264
]
] | 4.249702 |
[
10.542,
2.265,
2.458
] | 1.776165 |
pbe
| true |
18fcfdcd04852d38ba87d724d684d5eb_156_Li1Cr1Sb1
| 156 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
-1.829402,
1.829402,
4.33591293
],
[
1.829402,
-1.829402,
4.33591293
],
[
1.829402,
1.829402,
-4.33591293
]
] |
agm004275700
|
[
[
0,
1.829402,
2.167956465
],
[
0,
0,
0
],
[
1.829402,
0,
2.167956465
],
[
0,
0,
4.33591293
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.1977262,
0,
0
],
[
0,
5.1977262,
0
],
[
0,
0,
4.506542
]
] | -37.365345 | -37.365345 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000116 |
[
11.579,
10.772,
10.79,
2.39
] | 3.181681 |
pbe
| true |
82501eb94b6085924c8f034aab37475a_119_Tc1Mo2P1
| 119 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
CrLiSb2
|
Li Cr Sb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27950202,
0.02572839,
0
],
[
-0.49447139,
3.2421125,
0
],
[
0,
0,
7.91756648
]
] |
agm004275701
|
[
[
1.3925153149999998,
1.633920445,
1.97939162
],
[
1.3925153149999998,
1.633920445,
5.93817486
],
[
0,
0,
0.16826158921168638
],
[
0,
0,
3.7905216507883135
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Li",
"Sb",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.104055,
-0.08446257,
0
],
[
-0.08446257,
1.0769336,
0
],
[
0,
0,
0.97920066
]
] | -19.925915 | -19.925915 |
[
3.103,
0.003,
-0.082,
-0.082
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00219825
],
[
0,
0,
-0.00219825
]
] | 3.141666 |
[
10.585,
2.182,
2.431,
2.431
] | 0.993264 |
pbe
| true |
22cebf983001aabba324a7bfc9bcd947_65_Li1Cr1Sb2
| 65 |
[
"Hg",
"Mo",
"Se"
] | 4 |
A2BC
|
HgMo2Se
|
Hg Mo2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.84002403,
0.01190695,
0.00292173
],
[
3.02664839,
4.99453922,
-0.00292173
],
[
-3.85566683,
-3.52630495,
2.60864673
]
] |
agm004275703
|
[
[
1.8226314109507105,
1.9972882112552979,
1.3028624999999998
],
[
8.437092781257904,
4.763889860798904,
1.143364364732946e-19
],
[
3.3283045451794857,
-0.43813721031436437,
1.30578423
],
[
0.8673187412786239,
-0.859535286675376,
2.60864673
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Mo",
"Mo",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.6116867,
-0.01017793,
-0.01869033
],
[
-0.01017793,
5.6239657,
0.03310194
],
[
-0.01869033,
0.03310194,
5.663862
]
] | -23.67726 | -23.67726 |
[
0,
0,
0,
0
] |
[
[
0.00057414,
0.00032418,
0
],
[
0.01639424,
0.00925678,
0
],
[
-0.01586129,
-0.00895586,
0
],
[
-0.00110709,
-0.0006251,
0
]
] | -0.000004 |
[
10.588,
10.553,
10.681,
3.762
] | 1.755707 |
pbe
| true |
762306e6b8f09d54d46cbcad63320c73_44_Hg1Mo2Se1
| 44 |
[
"Hg",
"Rh",
"Se"
] | 3 |
ABC
|
HgRhSe
|
Hg Rh Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.47525665,
0,
0
],
[
2.23762833,
3.87568595,
0
],
[
2.23762833,
1.29189532,
3.65403176
]
] |
agm004275704
|
[
[
0,
0,
0
],
[
4.475256655,
2.5837906349999997,
1.82701588
],
[
6.7128849825,
3.8756859525,
2.74052382
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Hg",
"Rh",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.35298,
0,
0
],
[
0,
6.35298,
0
],
[
0,
0,
6.35298
]
] | -9.874447 | -9.874447 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000041 |
[
10.496,
13.298,
3.719
] | 2.164028 |
pbe
| true |
280e80e0e8f8af8dbf2bcde766806db9_216_Hg1Rh1Se1
| 216 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.28056113,
-0.00052166,
-0.00171858
],
[
-2.43817329,
4.61438905,
-0.00077643
],
[
0.40421878,
0.77760117,
2.56180693
]
] |
agm004275705
|
[
[
0,
0,
0
],
[
2.842389955,
0.388539755,
1.280044175
],
[
-1.016977255,
2.6959951099999997,
1.2805152499999999
],
[
1.4211939199999999,
2.3069336949999997,
-0.0012475049999999999
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.6556587,
-0.02117783,
-0.0697779
],
[
-0.021178,
-4.60472,
-0.11266747
],
[
-0.06977846,
-0.11266747,
-4.9417014
]
] | -22.090075 | -22.090075 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
15.319,
15.319,
11.665,
9.991
] | 1.981668 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_12_In1Cu2W1
| 12 |
[
"Ba",
"Ir",
"Si"
] | 4 |
A2BC
|
BaIr2Si
|
Ba Si Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.44961738,
0.00823392,
-0.0050995
],
[
0.93212955,
5.36931391,
0.0050995
],
[
-2.13896337,
-3.93711765,
3.10199351
]
] |
agm004275707
|
[
[
0.9920198225000001,
2.0604850875,
1.553546505
],
[
3.7592880536526074,
1.033015056916582,
3.10199351
],
[
3.674368971347393,
3.0961890380834176,
-5.1122189703711744e-20
],
[
3.2507637375000002,
-0.6200549074999999,
1.5484470049999999
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Ba",
"Ir",
"Ir",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.9936297,
0.03333449,
0.00668201
],
[
0.03333449,
2.9821596,
-0.00793053
],
[
0.00668201,
-0.00793053,
2.9431157
]
] | -24.33029 | -24.33029 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00304131,
-0.00256275,
0
],
[
0.00304131,
0.00256275,
0
],
[
0,
0,
0
]
] | -0 |
[
8.062,
8.251,
8.251,
1.646
] | 3.572658 |
pbe
| true |
d8d225e64b70a72e16b41679a884ec4c_71_Ba1Si1Ir2
| 71 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.29192004,
-1.43877942,
-0.00235703
],
[
8.29192004,
1.43877942,
-0.00235703
],
[
8.04297387,
0,
2.47721641
]
] |
agm004275708
|
[
[
5.955365984979218,
-2.2709355704397182e-17,
0.597911545637481
],
[
24.584263740857192,
-2.628766432744101e-17,
2.4682303604396703
],
[
18.68117334011778,
-1.2289246549045175e-17,
1.8755672202655576
],
[
12.346231809045818,
-4.0955885386085813e-17,
1.2395467486572915
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.582314,
0,
0.02515657
],
[
0,
4.3317475,
0
],
[
0.02515657,
0,
4.3342733
]
] | -37.185904 | -37.185905 |
[
0,
0,
0,
0
] |
[
[
0.00480598,
0,
0.00048251
],
[
0.00158352,
0,
0.00015898
],
[
-0.00568113,
0,
-0.00057038
],
[
-0.00070837,
0,
-0.00007112
]
] | -0.000001 |
[
11.495,
10.634,
10.782,
2.457
] | 3.837843 |
pbe
| true |
0ab0bf51999fd8625a69f117f84d3b95_160_Tc1Mo2P1
| 160 |
[
"In",
"Ni",
"Rh"
] | 4 |
A2BC
|
InNi2Rh
|
In Ni2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.11159657,
0,
0
],
[
0,
3.11159657,
0
],
[
0,
0,
5.82394946
]
] |
agm004275709
|
[
[
1.555798285,
1.555798285,
4.442622797497416
],
[
0,
0,
0.17188443351377478
],
[
1.555798285,
1.555798285,
1.3743078133318758
],
[
0,
0,
2.7471090874174386
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"In",
"Ni",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-5.7603607,
0,
0
],
[
0,
-5.7603607,
0
],
[
0,
0,
-5.7308125
]
] | -21.837947 | -21.837948 |
[
-0.014,
0.201,
0.648,
0.247
] |
[
[
0,
0,
0.00002163
],
[
0,
0,
-0.00116091
],
[
0,
0,
0.00095847
],
[
0,
0,
0.00018082
]
] | 1.043419 |
[
11.569,
14.521,
14.469,
13.363
] | 4.280098 |
pbe
| true |
44e96910f63d4525c63d08cca7e12237_99_In1Ni2Rh1
| 99 |
[
"P",
"Pt"
] | 4 |
AB
|
PPt
|
P2 Pt2
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.68052029,
0,
0
],
[
0,
4.76860901,
0.36404217
],
[
0,
1.91119837,
4.2117093
]
] |
agm004275710
|
[
[
0.9201300725,
3.4174426319565896,
3.5233240272434547
],
[
2.7603902175,
3.26236474804341,
1.052427442756545
],
[
0.9201300725,
1.9048642001620872,
1.6699248144142018
],
[
2.7603902175,
4.774943179837912,
2.905826655585798
]
] |
[{"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
] |
[
[
4.155843,
0,
0
],
[
0,
4.440673,
0.19204266
],
[
0,
0.1920426,
4.1950426
]
] | -24.11148 | -24.111479 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00086895,
-0.00361203
],
[
0,
0.00086895,
0.00361203
],
[
0,
0.00060844,
0.00288756
],
[
0,
-0.00060844,
-0.00288756
]
] | 0 |
[
2.387,
2.387,
8.898,
8.898
] | 0.923814 |
pbe
| true |
ce48dff49e16648f8a06bd39fb081ba4_11_P2Pt2
| 11 |
[
"Cu",
"Ir",
"Y"
] | 3 |
ABC
|
CuIrY
|
Y Cu Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49233196,
0,
0
],
[
2.24616598,
3.8904736,
0
],
[
2.24616598,
1.29682453,
3.66797369
]
] |
agm004275711
|
[
[
4.49233196,
2.593649065,
1.833986845
],
[
6.738497939999999,
3.8904735975,
2.7509802675
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Cu",
"Ir",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.2817898,
0,
0
],
[
0,
-2.2817898,
0
],
[
0,
0,
-2.2817898
]
] | -19.776456 | -19.776457 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
15.31,
8.375,
9.234
] | 3.606947 |
pbe
| true |
f1256cf6802e2b3951f5eb61d0d779a1_216_Y1Cu1Ir1
| 216 |
[
"Ba",
"Ir",
"Si"
] | 3 |
ABC
|
BaIrSi
|
Ba Si Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98011,
0,
0
],
[
2.490055,
4.31290177,
0
],
[
2.490055,
1.43763392,
4.06624279
]
] |
agm004275712
|
[
[
7.470165,
4.3129017675,
3.0496820925000003
],
[
0,
0,
0
],
[
4.98011,
2.8752678449999998,
2.033121395
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Ba",
"Ir",
"Si"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.1916002,
0,
0
],
[
0,
1.1916002,
0
],
[
0,
0,
1.1916002
]
] | -12.331492 | -12.331491 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 |
[
8.205,
7.91,
1.529
] | 2.800293 |
pbe
| true |
6d94d4502755a419c080f2b3fabd2d7e_216_Ba1Si1Ir1
| 216 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.25825708,
0,
0
],
[
0,
3.25825708,
0
],
[
0,
0,
6.30954311
]
] |
agm004275714
|
[
[
1.62912854,
1.62912854,
1.5773857775
],
[
1.62912854,
1.62912854,
4.7321573325
],
[
0,
0,
0.3417688323530767
],
[
0,
0,
2.813002722646923
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.6722627,
0,
0
],
[
0,
-2.6722627,
0
],
[
0,
0,
-2.5423675
]
] | -30.127045 | -30.127045 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00183969
],
[
0,
0,
0.00183969
]
] | 0 |
[
15.427,
11.525,
10.058,
10.058
] | 2.465729 |
pbe
| true |
760ec38b05ce7bd500a83721cf4346cf_123_In1Cu1W2
| 123 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.41946025,
-0.01729829,
-0.01014185
],
[
8.98660783,
2.82266016,
-0.01014185
],
[
8.98660783,
1.36969432,
2.46808645
]
] |
agm004275716
|
[
[
6.8481689775,
1.0437640475,
0.6119506875
],
[
20.544506932500003,
3.1312921425,
1.8358520624999999
],
[
27.23269939556449,
4.1506733608436575,
2.43350728820367
],
[
13.856314469435508,
2.1119109241563425,
1.23819683679633
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.0710094,
0.06987624,
0.04096789
],
[
0.06987624,
-2.5188193,
0.00624412
],
[
0.04096789,
0.00624412,
-2.5258086
]
] | -30.190764 | -30.190763 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00377069,
0.00057471,
0.00033695
],
[
-0.00377069,
-0.00057471,
-0.00033695
]
] | 0.000416 |
[
15.319,
11.698,
9.979,
9.979
] | 3.677253 |
pbe
| true |
b0384d884e12f08a2128d3b5d46502ac_166_In1Cu1W2
| 166 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
CrLi2Sb
|
Li2 Cr Sb
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.65835515,
-0.00407838,
-0.00160786
],
[
2.34173887,
4.02697758,
-0.00160786
],
[
2.32581031,
1.33662497,
3.80142191
]
] |
agm004275717
|
[
[
2.3315921765188063,
1.3399477608227153,
0.9489948856315559
],
[
6.999462727116562,
4.02253640092642,
-0.0015823364412196
],
[
6.994735913128348,
4.019819940526062,
2.8480614647694122
],
[
4.663159721494387,
2.6798813660910517,
1.898619589054471
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Li",
"Li",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.1576596,
-0.358913,
0.07018515
],
[
-0.358913,
1.5759261,
0.04033486
],
[
0.07018507,
0.04033481,
0.904252
]
] | -18.289237 | -18.289238 |
[
3.855,
0.054,
-0.003,
-0.048
] |
[
[
0.00005514,
0.00003169,
0.00217209
],
[
0.00191119,
0.00109834,
-0.00438434
],
[
-0.00094842,
-0.00054505,
0.00175013
],
[
-0.00101791,
-0.00058499,
0.00046212
]
] | 4.619492 |
[
10.585,
2.247,
2.26,
2.481
] | 0.895743 |
pbe
| true |
15560882b941cd46bdacebc85356db5e_216_Li2Cr1Sb1
| 8 |
[
"Be",
"Cu",
"Ta"
] | 4 |
A2BC
|
Be2CuTa
|
Ta Be2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.77244453,
0,
0
],
[
0,
2.77248491,
0
],
[
0,
0,
6.03679445
]
] |
agm004275718
|
[
[
0,
0,
0.2742379890759875
],
[
0,
0,
2.7441592359240126
],
[
1.386222265,
1.386242455,
1.5091986125
],
[
1.386222265,
1.386242455,
4.5275958375
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Be",
"Be",
"Cu",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.604277,
0,
0
],
[
0,
-4.6044116,
0
],
[
0,
0,
-3.8133867
]
] | -23.698616 | -23.698616 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00552937
],
[
0,
0,
0.00552937
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
2.865,
2.865,
15.387,
8.944
] | 1.135291 |
pbe
| true |
a56dc53b8bdc3e403ad724a02686a042_123_Ta1Be2Cu1
| 123 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.12042508,
-0.01563875,
-0.00917659
],
[
8.67922314,
2.80240682,
-0.00917659
],
[
8.67922314,
1.35884607,
2.45093973
]
] |
agm004275719
|
[
[
0.079473684499904,
0.012442646279796,
0.00730116527117
],
[
13.159961995500097,
2.060364423720204,
1.20899210972883
],
[
6.61971784,
1.036403535,
0.6081466375
],
[
19.85915352,
3.109210605,
1.8244399125
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.861125,
-0.13009827,
-0.07633979
],
[
-0.13009827,
-5.05053,
-0.01195199
],
[
-0.07633979,
-0.01195199,
-5.037174
]
] | -22.064055 | -22.064054 |
[
0,
0,
0,
0
] |
[
[
-0.00223801,
-0.00035039,
-0.0002056
],
[
0.00223801,
0.00035039,
0.0002056
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000008 |
[
15.311,
15.311,
11.616,
9.984
] | 4.581004 |
pbe
| true |
09b27f2b484ae211349c0a51377ebff8_166_In1Cu2W1
| 166 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.03516598,
0,
0
],
[
0,
4.07188862,
0
],
[
0,
0,
5.96551492
]
] |
agm004275720
|
[
[
1.51758299,
2.03594431,
4.386799679502769
],
[
0,
0,
5.813795172142624
],
[
1.51758299,
2.03594431,
1.6738732569163737
],
[
0,
0,
3.0393192510933837
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.2708113,
0,
0
],
[
0,
-2.3140604,
0
],
[
0,
0,
-1.9993271
]
] | -20.261831 | -20.261831 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00448515
],
[
0,
0,
-0.0018118
],
[
0,
0,
-0.00127848
],
[
0,
0,
-0.00139487
]
] | -0 |
[
15.308,
11.482,
11.586,
9.887
] | 3.225532 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_25_In2Cu1W1
| 25 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
1.61323661,
-2.32760363,
0
],
[
1.61323661,
2.32760363,
0
],
[
0,
0,
7.88696856
]
] |
agm004275721
|
[
[
1.61323661,
0,
2.2005130485753863
],
[
0,
0,
0.012387509429392799
],
[
1.61323661,
0,
5.718575427494271
],
[
0,
0,
3.89897685450095
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.3607306,
0,
0
],
[
0,
4.687991,
0
],
[
0,
0,
5.313233
]
] | -37.089214 | -37.089214 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00051577
],
[
0,
0,
0.00328908
],
[
0,
0,
-0.00567109
],
[
0,
0,
0.00186624
]
] | 0.000001 |
[
11.516,
10.599,
10.757,
2.433
] | 3.280051 |
pbe
| true |
0ab0bf51999fd8625a69f117f84d3b95_35_Tc1Mo2P1
| 35 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.06012409,
0,
0
],
[
0,
3.06012409,
0
],
[
0,
0,
6.24166713
]
] |
agm004275724
|
[
[
1.530062045,
1.530062045,
4.665207015975733
],
[
0,
0,
6.149914748022343
],
[
1.530062045,
1.530062045,
1.7763892632821348
],
[
0,
0,
3.0126568601364605
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.3048987,
0,
0
],
[
0,
4.3048987,
0
],
[
0,
0,
4.1945267
]
] | -37.829658 | -37.82966 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00874136
],
[
0,
0,
0.00787203
],
[
0,
0,
0.00166913
],
[
0,
0,
-0.0007998
]
] | 0.000022 |
[
11.498,
10.715,
10.804,
2.422
] | 2.712091 |
pbe
| true |
b3d87e3579165dbd3437188fc60110c2_99_Tc1Mo2P1
| 99 |
[
"Cr",
"Hg",
"Tl"
] | 4 |
A2BC
|
Cr2HgTl
|
Tl Cr2 Hg
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.44932666,
-0.05562695,
-0.03267896
],
[
8.94781052,
3.03801836,
-0.03267896
],
[
8.94781052,
1.45054488,
2.66955858
]
] |
agm004275725
|
[
[
26.958202088790408,
4.370240296804546,
2.5673688771414747
],
[
7.16995384638237,
1.1623334939950714,
0.6828317517286202
],
[
13.969778785924003,
2.264664757190033,
1.3304142152137772
],
[
20.264434528903223,
3.2851021770103497,
1.9298868059161276
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}]
|
[
"Cr",
"Cr",
"Hg",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.9079957,
-0.01348879,
-0.00792421
],
[
-0.01348879,
5.989016,
-0.00128461
],
[
-0.00792421,
-0.00128461,
5.990448
]
] | -19.808106 | -19.808105 |
[
-2.569,
2.579,
0.006,
-0.009
] |
[
[
0.01543407,
0.00250204,
0.00146987
],
[
-0.01388612,
-0.0022511,
-0.00132245
],
[
0.00072174,
0.000117,
0.00006873
],
[
-0.00226969,
-0.00036794,
-0.00021615
]
] | 0.012644 |
[
10.701,
10.692,
10.491,
11.309
] | 3.03083 |
pbe
| true |
8c415f4b047e1b217f85c5ed641cffcd_160_Tl1Cr2Hg1
| 160 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
MoPTc2
|
Tc2 Mo P
| 3 |
[
1,
1,
1
] | 3 |
[
[
1.42390955,
4.24146084,
-0.00497612
],
[
-1.42390955,
4.24146084,
-0.00497612
],
[
0,
0.27910073,
4.78073126
]
] |
agm004275726
|
[
[
7.981205296527349e-18,
2.315438687621959,
3.5202723517305303
],
[
3.154022388831379e-17,
6.446583722378041,
1.2505066682694694
],
[
0,
4.24146084,
-0.00497612
],
[
0,
0.139550365,
2.39036563
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Tc",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.3267484,
0,
0
],
[
0,
4.868871,
0.3510654
],
[
0,
0.35106543,
5.0472264
]
] | -36.810128 | -36.810127 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00402378,
0.00110561
],
[
0,
0.00402378,
-0.00110561
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
11.524,
11.524,
10.746,
2.367
] | 3.942532 |
pbe
| true |
e4fa620934856c95c80636e463825be2_12_Tc2Mo1P1
| 12 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.97337893,
0.00298036,
0.00637965
],
[
4.11378418,
2.7948679,
0.00637965
],
[
1.15366623,
0.3552025,
5.23664301
]
] |
agm004275727
|
[
[
2.560207335,
0.7882626899999999,
1.3123505775
],
[
9.017226895467402,
2.776315586516415,
0.0319321126035717
],
[
5.190350884532596,
1.598058053483585,
2.605528342396428
],
[
7.680622005,
2.36478807,
3.9370517325
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.5307086,
-0.06980245,
0.17487395
],
[
-0.06980245,
-2.3254879,
0.05384197
],
[
0.17487475,
0.05384222,
-2.1901479
]
] | -20.28631 | -20.28631 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00241478,
-0.00074349,
0.00131729
],
[
0.00241478,
0.00074349,
-0.00131729
],
[
0,
0,
0
]
] | -0.000003 |
[
15.291,
11.566,
11.566,
9.882
] | 1.543168 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_12_In2Cu1W1
| 12 |
[
"Al",
"Hg",
"Se"
] | 4 |
A2BC
|
Al2HgSe
|
Al2 Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.99816411,
0,
0
],
[
2.49908206,
4.3285371,
0
],
[
2.49908206,
1.4428457,
4.08098391
]
] |
agm004275728
|
[
[
4.998164115,
2.8856914,
2.040491955
],
[
7.497246172500001,
4.3285371,
3.0607379324999995
],
[
0,
0,
0
],
[
2.4990820575,
1.4428457,
1.0202459775
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Hg",
"Se",
"Al",
"Al"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.7449031,
0,
0
],
[
0,
1.7449031,
0
],
[
0,
0,
1.7449031
]
] | -9.975338 | -9.975339 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000071 |
[
10.482,
3.707,
0.721,
0.736
] | 4.060539 |
pbe
| true |
3f7227b1b3c277860eb516be20a95f8a_216_Al2Hg1Se1
| 216 |
[
"Be",
"K",
"Te"
] | 4 |
A2BC
|
BeKTe2
|
K Be Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.84200241,
0,
0
],
[
0,
5.26658749,
-0.25883245
],
[
0,
0.37255664,
6.79878665
]
] |
agm004275729
|
[
[
1.921001205,
1.4097860325,
1.63498855
],
[
1.921001205,
4.2293580975000005,
4.90496565
],
[
0,
1.312633489319309,
-0.007867820971090492
],
[
0,
1.506938575680691,
3.2778449209710905
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Be",
"K",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.19345987,
0,
0
],
[
0,
-0.2803348,
-0.06585599
],
[
0,
-0.06585626,
-0.07307531
]
] | -12.502521 | -12.502521 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00473791,
-0.00027692
],
[
0,
-0.00473791,
0.00027692
]
] | -0 |
[
2.678,
7.557,
3.407,
3.407
] | 1.293917 |
pbe
| true |
6524afed3002a629e2eb73e24c0f44af_10_K1Be1Te2
| 10 |
[
"Be",
"K",
"Te"
] | 4 |
A2BC
|
BeKTe2
|
K Be Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.65812386,
-0.20658209,
0.14037299
],
[
5.67290123,
3.49163016,
0.14037299
],
[
-0.11968295,
-0.03188415,
5.75846943
]
] |
agm004275730
|
[
[
6.956137662681298,
1.853150604414873,
3.0390248146667473
],
[
9.67785329136077,
2.5782295506243122,
0.2203556978792152
],
[
11.563499082934596,
3.0805752208541675,
3.143321152715745
],
[
2.4505483863335873,
0.6528386069571286,
2.9368674325457516
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Be",
"K",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.10285137,
0.01727019,
-0.01629335
],
[
0.01727019,
-0.16307728,
-0.00434063
],
[
-0.0162932,
-0.00434059,
0.07566964
]
] | -12.410854 | -12.410853 |
[
0,
0,
0,
0
] |
[
[
-0.00510062,
-0.00135883,
0.00004183
],
[
-0.00155798,
-0.00041505,
0.00028273
],
[
0.00507827,
0.00135288,
0.00022044
],
[
0.00158033,
0.00042101,
-0.000545
]
] | -0.000001 |
[
2.69,
7.564,
3.398,
3.393
] | 0.368413 |
pbe
| true |
6524afed3002a629e2eb73e24c0f44af_38_K1Be1Te2
| 8 |
[
"Al",
"Hg",
"Se"
] | 3 |
ABC
|
AlHgSe
|
Al Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.97193274,
-0.03527169,
0.02334155
],
[
5.47663956,
3.40810339,
0.00275942
],
[
1.49529295,
-1.36491256,
3.16137141
]
] |
agm004275731
|
[
[
5.302796778150659,
0.2819895987355764,
2.0715102076024183
],
[
8.47906476035272,
1.6558562664289915,
1.162334170371471
],
[
1.6572965519638272,
-1.294839332542011,
3.1149994433788155
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Hg",
"Se",
"Al"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.3745677,
-0.04165216,
0.02756378
],
[
-0.04165216,
2.2787673,
-0.25113192
],
[
0.02756378,
-0.25113192,
2.065469
]
] | -7.834305 | -7.834305 |
[
0,
0,
0
] |
[
[
0.00211947,
0.00091676,
-0.00060668
],
[
-0.00686002,
-0.00296724,
0.00196361
],
[
0.00474055,
0.00205048,
-0.00135694
]
] | -0.000002 |
[
10.444,
3.854,
0.722
] | 1.206247 |
pbe
| true |
a57a03ed3baca5eea23d447648e8a48e_42_Al1Hg1Se1
| 42 |
[
"Be",
"K",
"Te"
] | 3 |
ABC
|
BeKTe
|
K Be Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.34272774,
0,
0
],
[
-2.67136387,
4.62693795,
0
],
[
0,
0,
3.19539097
]
] |
agm004275733
|
[
[
0,
0,
2.6614056381193234
],
[
2.671363896713639,
1.5423126345768736,
1.0665164093769965
],
[
-2.6713638849099715e-8,
3.0846253154231267,
2.66285989250368
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Be"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Be",
"K",
"Te"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.09443598,
0,
0
],
[
0,
0.09443598,
0
],
[
0,
0,
0.34236178
]
] | -6.969873 | -6.969873 |
[
0.051,
0.006,
0.027
] |
[
[
0,
0,
0.00180087
],
[
0,
0,
-0.0024423
],
[
0,
0,
0.00064143
]
] | 0.279544 |
[
2.577,
7.6,
3.347
] | 1.638875 |
pbe
| true |
8b58bbfd8b2bc79fd6c293a7b3baf2c2_187_K1Be1Te1
| 156 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.80649379,
0.005793,
0.0091384
],
[
3.06596626,
4.93105008,
-0.00913838
],
[
-3.86394065,
-3.49694032,
2.56063637
]
] |
agm004275735
|
[
[
1.9584273035016104,
2.028775123093047,
1.2757490003140042
],
[
0.163924910145785,
0.091211631693156,
3.6951400000317444e-10
],
[
3.0800055068323644,
-0.5722278460172576,
1.2848873897534256
],
[
0.37845105452024086,
-1.1363749287689453,
2.5606363795630562
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.0042508,
0.08484325,
0.0136251
],
[
0.08484325,
-2.1095216,
-0.0244833
],
[
0.0136251,
-0.0244833,
-2.182262
]
] | -20.655002 | -20.655003 |
[
0,
0,
0,
0
] |
[
[
0.00251038,
0.00139684,
0
],
[
-0.00302568,
-0.00168356,
0
],
[
0.00296945,
0.00165227,
0
],
[
-0.00245415,
-0.00136555,
0
]
] | 0.000114 |
[
15.347,
11.58,
11.434,
9.92
] | 2.225301 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_44_In2Cu1W1
| 44 |
[
"Al",
"Hg",
"Se"
] | 4 |
A2BC
|
AlHg2Se
|
Al Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.91719975,
0,
0
],
[
0,
5.67545591,
0
],
[
0,
0,
5.76176951
]
] |
agm004275736
|
[
[
0,
0,
0.005431620117077
],
[
0,
0,
2.875453134882923
],
[
1.458599875,
2.837727955,
1.4404423775
],
[
1.458599875,
2.837727955,
4.3213271325
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Hg",
"Hg",
"Se",
"Al"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.4775746,
0,
0
],
[
0,
3.7936983,
0
],
[
0,
0,
3.5745819
]
] | -7.154621 | -7.154621 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0007487
],
[
0,
0,
-0.0007487
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
10.469,
10.469,
3.702,
0.704
] | 2.349878 |
pbe
| true |
c5832fb93c14ae6e266751f202cc65e1_47_Al1Hg2Se1
| 47 |
[
"Ag",
"Hf"
] | 4 |
A3B
|
AgHf3
|
Hf3 Ag
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.3678336,
0,
0
],
[
0,
4.3678336,
0
],
[
0,
0,
4.3678336
]
] |
agm004275737
|
[
[
0,
2.1839168,
2.1839168
],
[
2.1839168,
0,
2.1839168
],
[
2.1839168,
2.1839168,
0
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Hf",
"Hf",
"Hf",
"Ag"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
3.049198,
0,
0
],
[
0,
3.049198,
0
],
[
0,
0,
3.049198
]
] | -32.325663 | -32.325665 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00004 |
[
8.309,
8.309,
8.309,
9.568
] | 5.10364 |
pbe
| true |
048790e319dad283ad50f426b7e96104_221_Hf3Ag1
| 221 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.42450725,
0.0202762,
2e-8
],
[
2.54342935,
4.79131059,
2e-8
],
[
-3.98397107,
-2.40579507,
2.78672121
]
] |
agm004275738
|
[
[
2.71225224,
0.010137262500000022,
1.3933606250000001
],
[
0,
0,
0
],
[
1.2717132899999997,
2.3956544575,
1.3933606250000001
],
[
3.9839683,
2.405793395,
2e-8
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.612516,
-0.10658261,
0.00000241
],
[
-0.10658261,
-2.5003781,
0.00000146
],
[
0.00000241,
0.00000146,
-2.436007
]
] | -20.30606 | -20.30606 |
[
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001626 |
[
15.308,
11.636,
11.511,
9.892
] | 3.498291 |
pbe
| true |
1b5dbe5e14b11c26b4cc4dca55940163_119_In2Cu1W1
| 119 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.31674071,
0,
0
],
[
0,
3.31674071,
0
],
[
0,
0,
6.13848672
]
] |
agm004275739
|
[
[
0,
0,
3.0246550498573344
],
[
1.658370355,
1.658370355,
4.469552372401978
],
[
0,
0,
0.261463931049024
],
[
1.658370355,
1.658370355,
1.4520588494613984
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.276051,
0,
0
],
[
0,
-2.276051,
0
],
[
0,
0,
-2.6834865
]
] | -31.250279 | -31.25028 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00155316
],
[
0,
0,
-0.00102387
],
[
0,
0,
-0.00079854
],
[
0,
0,
0.00337557
]
] | -0.000001 |
[
15.342,
11.519,
10.163,
10.107
] | 2.713928 |
pbe
| true |
5f00ed42a45fb0347b57cf4633335d89_99_In1Cu1W2
| 99 |
[
"K",
"Se",
"Te"
] | 4 |
A2BC
|
K2SeTe
|
K2 Te Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.58194485,
-0.01734282,
0
],
[
3.01861251,
5.84895523,
0
],
[
-4.80028001,
-2.91580701,
3.43186245
]
] |
agm004275741
|
[
[
0,
0,
0
],
[
1.5093055900000003,
2.9244772124999994,
1.715931225
],
[
4.80027868,
2.915806205,
0
],
[
3.2909717600000006,
-0.008671812500000042,
1.715931225
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"K",
"K",
"Se",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.0875021,
0.00819551,
-4.2e-7
],
[
0.00819551,
1.0789881,
-2.5e-7
],
[
-4.2e-7,
-2.5e-7,
1.0740082
]
] | -11.088338 | -11.088338 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000032 |
[
7.571,
7.58,
3.708,
3.337
] | 4.233343 |
pbe
| true |
94f9bec9e0f7bfd2437e7951f695d4f0_119_K2Te1Se1
| 119 |
[
"Cr",
"Li",
"Sb"
] | 4 |
A2BC
|
Cr2LiSb
|
Li Cr2 Sb
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.25855782,
0,
0
],
[
0,
3.25855782,
0
],
[
0,
0,
6.12916282
]
] |
agm004275743
|
[
[
0,
0,
0.2506868045854612
],
[
1.62927891,
1.62927891,
1.3644391068854416
],
[
0,
0,
2.976980902019804
],
[
1.62927891,
1.62927891,
4.601637416509294
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Cr",
"Cr",
"Li",
"Sb"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.214949,
0,
0
],
[
0,
3.214949,
0
],
[
0,
0,
2.851775
]
] | -24.518562 | -24.518562 |
[
-2.605,
2.765,
-0.007,
0.008
] |
[
[
0,
0,
0.00310939
],
[
0,
0,
-0.00508612
],
[
0,
0,
0.00186503
],
[
0,
0,
0.0001117
]
] | 0.256653 |
[
10.72,
10.657,
2.343,
2.46
] | 3.071921 |
pbe
| true |
67e749ccd56d690335f868beaf8b2395_99_Li1Cr2Sb1
| 99 |
[
"K",
"Se",
"Te"
] | 4 |
A2BC
|
KSe2Te
|
K Te Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36661803,
0.00032871,
0.00821317
],
[
1.95143128,
3.90631144,
0.00821317
],
[
2.00761081,
1.24136622,
7.36761811
]
] |
agm004275744
|
[
[
2.0814150299999996,
1.2870015925,
1.8460111125
],
[
1.921657256758149,
1.1882185496749726,
7.005164853002725
],
[
4.2487836132418515,
2.6271508553250276,
4.054475481997275
],
[
6.24424509,
3.8610047775,
5.5380333375
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"K",
"Se",
"Se",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.6064569,
0.04248797,
0.08940794
],
[
0.04248797,
0.56401443,
0.05528362
],
[
0.08940796,
0.05528363,
0.7136285
]
] | -12.882971 | -12.882971 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00132363,
0.00081844,
0.00199197
],
[
-0.00132363,
-0.00081844,
-0.00199197
],
[
0,
0,
0
]
] | -0.000003 |
[
7.563,
3.773,
3.773,
3.148
] | 2.176686 |
pbe
| true |
16ad2a328801268b35e684a37b2129c0_12_K1Te1Se2
| 12 |
[
"Al",
"Hg",
"Se"
] | 4 |
A2BC
|
AlHg2Se
|
Al Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.69261075,
-0.03377322,
0
],
[
-1.76524716,
3.24351927,
0
],
[
0,
0,
9.03018455
]
] |
agm004275745
|
[
[
0,
0,
8.688820727643089
],
[
0.9636817950000001,
1.604873025,
2.1850558795156476
],
[
0,
0,
5.108218726233057
],
[
0.9636817950000001,
1.604873025,
6.593366041608206
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Al"]}]
|
[
"Hg",
"Hg",
"Se",
"Al"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.2631433,
-0.11771241,
0
],
[
-0.11771241,
3.1377933,
0
],
[
0,
0,
3.3103802
]
] | -8.14052 | -8.14052 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00130664
],
[
0,
0,
0.00097444
],
[
0,
0,
0.0043605
],
[
0,
0,
-0.00664158
]
] | 0 |
[
10.453,
10.41,
3.86,
0.725
] | 0.899861 |
pbe
| true |
5bef206b1c31a064ed3eb62f1e215048_35_Al1Hg2Se1
| 35 |
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