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2025-06-27 00:00:00
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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Hg",
"Se",
"Ta"
] | 4 |
A2BC
|
Hg2SeTa
|
Ta Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.57797567,
-0.0156158,
0.02529139
],
[
6.94793872,
3.02524491,
0.02529139
],
[
1.15437148,
0.23917462,
4.02689583
]
] |
agm004275195
|
[
[
13.672383476084843,
2.832785751778817,
0.30508711361658297
],
[
8.693673848915157,
1.801245223221183,
1.7842349713834171
],
[
11.760214402499999,
2.4366027975,
3.0581089575
],
[
3.9200714675,
0.8122009325,
1.0193696525
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Hg",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.210507,
0.12432166,
-0.07852199
],
[
0.12432166,
3.6362293,
-0.016269
],
[
-0.07852209,
-0.01626902,
3.6700056
]
] | -15.192345 | -15.192346 |
[
0,
0,
0,
0
] |
[
[
-0.00044652,
-0.00009252,
0.00115681
],
[
0.00044652,
0.00009252,
-0.00115681
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00022 |
[
10.448,
10.448,
3.93,
8.739
] | 2.863061 |
pbe
| true |
69d7f337e185afb1581855a94e1348da_71_Ta1Hg2Se1
| 12 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
Ag2ScTc
|
Sc Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.87686089,
0,
0
],
[
0,
4.38217101,
0
],
[
0,
0,
5.52874307
]
] |
agm004275196
|
[
[
0,
0,
5.488394358362571
],
[
0,
0,
2.8047202466374292
],
[
1.438430445,
2.191085505,
1.3821857675
],
[
1.438430445,
2.191085505,
4.1465573025
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Sc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.503575,
0,
0
],
[
0,
6.3685465,
0
],
[
0,
0,
6.054837
]
] | -21.532143 | -21.532143 |
[
0.011,
0.011,
-0.001,
0.156
] |
[
[
0,
0,
0.00020477
],
[
0,
0,
-0.00020477
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.211292 |
[
9.574,
9.574,
9.513,
11.232
] | 4.905953 |
pbe
| true |
a598c8f318e9bc9d92e2c1ff532596e0_47_Sc1Tc1Ag2
| 47 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.679529,
0.00159099,
0.00093201
],
[
9.26396568,
2.80574839,
0.00093201
],
[
9.26396568,
1.3728774,
2.44692308
]
] |
agm004275197
|
[
[
14.190982906758572,
2.1030388455547353,
1.231968260697075
],
[
21.28708829551259,
3.1546492507503197,
1.848005688896844
],
[
28.111973593487747,
4.1660660773650156,
2.4404975638605637
],
[
6.928606104241099,
1.0267877763299307,
0.601496236545517
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.63044,
0.0517108,
0.03029239
],
[
0.0517108,
-2.971713,
0.00448919
],
[
0.03029239,
0.00448919,
-2.9767466
]
] | -28.283807 | -28.283806 |
[
0,
0,
0,
0
] |
[
[
0.00011373,
0.00001685,
0.00000987
],
[
-0.001729,
-0.00025623,
-0.0001501
],
[
-0.00116603,
-0.0001728,
-0.00010123
],
[
0.0027813,
0.00041218,
0.00024145
]
] | -0 |
[
15.311,
10.653,
10.011,
10.034
] | 3.343209 |
pbe
| true |
45228590b9f2500d1f5a37706bf2d55d_160_Cu1Hg1W2
| 160 |
[
"Ba",
"Ir",
"Li"
] | 3 |
ABC
|
BaIrLi
|
Ba Li Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.85188003,
0.00917967,
0.04953497
],
[
3.62179534,
4.59643151,
-0.04953497
],
[
-4.77093337,
-2.23267101,
2.54959071
]
] |
agm004275198
|
[
[
9.359648981668881,
4.5501774451080665,
-1.0466782243558016e-18
],
[
-1.9910742272322053,
-0.8812472122942767,
2.54959071
],
[
2.0369091508265695,
1.0769500611300988,
2.54959071
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.5583189,
-0.07555981,
0.10524722
],
[
-0.07555981,
0.677011,
-0.21649194
],
[
0.10524722,
-0.21649194,
0.73783535
]
] | -12.234595 | -12.234595 |
[
0,
0,
0
] |
[
[
-0.00304968,
-0.0014826,
0
],
[
-0.00290453,
-0.00141203,
0
],
[
0.00595421,
0.00289463,
0
]
] | -0.000003 |
[
8.098,
8.02,
2.333
] | 1.126841 |
pbe
| true |
93ffa95c473224c2945d095d59ff4348_44_Ba1Li1Ir1
| 44 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.801107,
0.01016242,
0.0485654
],
[
-2.66035792,
5.15513738,
0.0485654
],
[
1.0345614,
1.70144754,
3.06828907
]
] |
agm004275199
|
[
[
3.4178342,
0.8558049799999999,
1.5584272350000001
],
[
-0.81289826,
3.42829246,
1.5584272350000001
],
[
0,
0,
0
],
[
1.57037454,
2.5826499000000003,
0.0485654
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.500958,
0.2569046,
0.1978088
],
[
0.2569046,
0.76725495,
0.32531786
],
[
0.19780879,
0.32531783,
0.67877555
]
] | -13.300418 | -13.300418 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.171,
8.001,
2.225,
2.225
] | 2.485593 |
pbe
| true |
90d718b3fc573b964f933baee96f1c45_12_Ba1Li2Ir1
| 12 |
[
"Hg",
"Se",
"Ta"
] | 4 |
A2BC
|
Hg2SeTa
|
Ta Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.32455481,
0.00396262,
0.01308956
],
[
-2.28749606,
4.92687114,
-0.01947537
],
[
1.74956131,
0.82040399,
2.71001076
]
] |
agm004275200
|
[
[
0,
0,
0
],
[
4.037058060000001,
0.412183305,
1.36155016
],
[
-0.268967375,
2.873637565,
1.345267695
],
[
2.018529375,
2.4654168800000003,
-0.0031929049999999994
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Hg",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.685429,
0.01248584,
0.04124183
],
[
0.01248577,
4.3759847,
0.14079551
],
[
0.04124162,
0.14079551,
4.798449
]
] | -14.314765 | -14.314765 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
10.552,
10.552,
3.804,
8.553
] | 2.480008 |
pbe
| true |
fcd84d7faa8f3bc055df7803ccdac81e_65_Ta1Hg2Se1
| 12 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.31503134,
0,
0
],
[
0,
5.31503134,
0
],
[
0,
0,
3.84339134
]
] |
agm004275201
|
[
[
0,
0,
0
],
[
2.65751567,
2.65751567,
0
],
[
0,
2.65751567,
1.92169567
],
[
2.65751567,
0,
1.92169567
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.0879269,
0,
0
],
[
0,
2.0879269,
0
],
[
0,
0,
1.9756675
]
] | -13.568141 | -13.568141 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.126,
8.126,
3.784,
11.466
] | 2.818251 |
pbe
| true |
895ba32ebf1a9affa44a75be6b8ced06_123_Ca2In1Se1
| 123 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.51448423,
0,
0
],
[
0,
3.50804069,
0
],
[
0,
0,
7.76903029
]
] |
agm004275202
|
[
[
0,
0,
4.388926972537631
],
[
1.757242115,
1.754020345,
6.377284494662736
],
[
0,
0,
7.4711348256311485
],
[
1.757242115,
1.754020345,
1.185229354478181
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.35841724,
0,
0
],
[
0,
0.72402203,
0
],
[
0,
0,
0.7143884
]
] | -14.13225 | -14.13225 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00009056
],
[
0,
0,
0.00447055
],
[
0,
0,
-0.0048991
],
[
0,
0,
0.0005191
]
] | 0 |
[
8.114,
8.049,
2.296,
2.216
] | 2.365445 |
pbe
| true |
2b08f8b6c4e1519e8373935c24c11243_99_Ba1Li2Ir1
| 25 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.20918469,
0,
0
],
[
0,
4.00292472,
0
],
[
0,
0,
5.34071064
]
] |
agm004275203
|
[
[
1.604592345,
2.00146236,
4.1995682075105645
],
[
0,
0,
5.041100297965023
],
[
1.604592345,
2.00146236,
1.644302798482776
],
[
0,
0,
2.466805349448744
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.2652,
0,
0
],
[
0,
5.652699,
0
],
[
0,
0,
5.912523
]
] | -23.298115 | -23.298115 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00340345
],
[
0,
0,
-0.00120001
],
[
0,
0,
-0.0041661
],
[
0,
0,
0.00196267
]
] | 0.000016 |
[
11.123,
2.731,
2.713,
9.745
] | 2.571979 |
pbe
| true |
e93744a21299b00b3d9fc4abcf9fc9b3_25_Re1As2Au1
| 25 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.08275265,
0,
0
],
[
0,
3.08275265,
0
],
[
0,
0,
7.50388708
]
] |
agm004275204
|
[
[
0,
0,
0.2717447912097996
],
[
1.541376325,
1.541376325,
1.7989738594000244
],
[
0,
0,
3.5619034725611063
],
[
1.541376325,
1.541376325,
5.62320849682907
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"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"]}]
|
[
"Os",
"Os",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.08419867,
0,
0
],
[
0,
-0.08419867,
0
],
[
0,
0,
-0.02466346
]
] | -32.016283 | -32.016285 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00071989
],
[
0,
0,
-0.0006351
],
[
0,
0,
-0.00159138
],
[
0,
0,
0.00294636
]
] | 0 |
[
12.478,
12.417,
3.866,
9.351
] | 2.653988 |
pbe
| true |
8cf9b1868b67c1ef18c0bd605218c98a_99_Y1Os2Se1
| 99 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.11716541,
0.00159464,
0.01083685
],
[
4.24704658,
2.85446663,
0.01083685
],
[
0.95670684,
0.2917932,
4.48232763
]
] |
agm004275205
|
[
[
7.7406891225,
2.3608908525000003,
3.3780009975
],
[
2.5802297075000005,
0.7869636175,
1.1260003325
],
[
1.0037622898110892,
0.30614499463641126,
4.431597245603658
],
[
5.113403965188911,
1.5595754403635889,
2.302731049396342
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.18168,
0.09145028,
-0.05353783
],
[
0.09145028,
-2.453627,
-0.0163289
],
[
-0.05353719,
-0.01632871,
-2.7444015
]
] | -27.87278 | -27.87278 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00413986,
-0.00126265,
0.00117118
],
[
0.00413986,
0.00126265,
-0.00117118
]
] | -0.000008 |
[
15.322,
10.687,
10.029,
10.029
] | 2.533177 |
pbe
| true |
c6e67d7c46b584c0774fcb908aa3968d_12_Cu1Hg1W2
| 12 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
AsAu2Re
|
Re As Au2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.70161705,
0.59143073,
0.13483026
],
[
4.09605068,
5.33702437,
-0.13483039
],
[
-4.80951279,
-4.03757403,
2.41789581
]
] |
agm004275206
|
[
[
5.211764811461137,
2.8615173618152547,
-6.274775649451187e-8
],
[
2.9730661368952895,
2.477948971461365,
1.1415326699104504
],
[
0.23792423294364942,
0.130632203868378,
-2.8645213996919327e-9
],
[
2.9642336236999243,
-0.614989917144998,
1.2763630107018273
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au",
"Au"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.3983927,
-0.18089902,
-0.14258933
],
[
-0.18089902,
6.6285467,
0.25970522
],
[
-0.14258933,
0.25970522,
6.991785
]
] | -21.969889 | -21.969889 |
[
0,
0,
0,
0
] |
[
[
-0.00279849,
-0.00153651,
0
],
[
-0.00110698,
-0.00060779,
0
],
[
0.00009076,
0.00004983,
0
],
[
0.00381471,
0.00209446,
0
]
] | -0 |
[
11.215,
2.69,
9.721,
9.618
] | 2.937275 |
pbe
| true |
bb2620635a5ff62976c0fcb9ccc08d9e_44_Re1As1Au2
| 44 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
AsAu2Re
|
Re As Au2
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.00198331,
0.05910037,
0.39558302
],
[
6.38911247,
2.86539788,
0.39558302
],
[
1.14298116,
0.24961709,
3.90848718
]
] |
agm004275207
|
[
[
10.900557705,
2.380586505,
3.5247399149999996
],
[
3.633519235,
0.793528835,
1.174913305
],
[
1.87685710345805,
0.40988918055618473,
3.6626746450667085
],
[
6.5331623926309925,
1.4267855501988327,
2.5956391370216307
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au",
"Au"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.0817647,
-0.06903576,
0.08274999
],
[
-0.06903576,
6.382798,
0.01807187
],
[
0.08274853,
0.01807156,
6.157296
]
] | -22.105147 | -22.105148 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00674724,
-0.00147354,
0.00481123
],
[
0.00674724,
0.00147354,
-0.00481123
]
] | 0 |
[
11.339,
2.791,
9.604,
9.604
] | 3.101096 |
pbe
| true |
25d4e6e78088a3ca3499394c67e6aa84_12_Re1As1Au2
| 12 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.33582208,
0,
0
],
[
0,
3.33582208,
0
],
[
0,
0,
6.7457869
]
] |
agm004275209
|
[
[
1.66791104,
1.66791104,
5.059340175
],
[
0,
0,
6.593370229755985
],
[
0,
0,
3.525310120244015
],
[
1.66791104,
1.66791104,
1.686446725
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"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"]}]
|
[
"Os",
"Se",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.9286125,
0,
0
],
[
0,
3.9286125,
0
],
[
0,
0,
3.8869715
]
] | -24.625834 | -24.625834 |
[
0.391,
0.029,
0.029,
0.067
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00072849
],
[
0,
0,
0.00072849
],
[
0,
0,
0
]
] | 0.608171 |
[
12.253,
3.823,
3.823,
9.256
] | 4.83008 |
pbe
| true |
1b831197fd7499acf0180dff7ebbc1c8_123_Y1Os1Se2
| 123 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.28948922,
0,
0
],
[
0,
2.77846203,
-0.0354728
],
[
0,
0.99184441,
5.53931121
]
] |
agm004275210
|
[
[
0,
2.360634916296417,
2.6336069371852506
],
[
2.14474461,
2.329182617290441,
4.090842066089939
],
[
0,
0.0472246042732899,
0.10928269671367372
],
[
2.14474461,
0.9184175221398524,
1.4220259150111374
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.990564,
0,
0
],
[
0,
-2.7132208,
0.14887336
],
[
0,
0.14887314,
-2.4744468
]
] | -28.213099 | -28.213099 |
[
0,
0,
0,
0
] |
[
[
0,
-0.0138627,
0.005268
],
[
0,
0.00369251,
-0.00319737
],
[
0,
0.00205298,
-0.00061
],
[
0,
0.00811721,
-0.00146063
]
] | -0.000003 |
[
15.345,
10.717,
10.037,
10.026
] | 2.000749 |
pbe
| true |
c6e67d7c46b584c0774fcb908aa3968d_6_Cu1Hg1W2
| 6 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.53856785,
0,
0
],
[
2.26928392,
3.93051505,
0
],
[
2.26928392,
1.31017168,
3.70572513
]
] |
agm004275211
|
[
[
4.538567844999999,
2.620343365,
1.852862565
],
[
6.807851767499999,
3.9305150474999997,
2.7792938475
],
[
0,
0,
0
],
[
2.2692839224999997,
1.3101716825,
0.9264312825
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.4804025,
0,
0
],
[
0,
-2.4804025,
0
],
[
0,
0,
-2.4804025
]
] | -27.185878 | -27.185879 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 |
[
15.311,
10.699,
10.045,
9.985
] | 2.505329 |
pbe
| true |
5d6579ddb950c37c78d67855cb982286_216_Cu1Hg1W2
| 216 |
[
"Cu",
"Hg",
"W"
] | 3 |
ABC
|
CuHgW
|
Cu Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.86186504,
0,
0
],
[
-1.43093252,
2.47844783,
0
],
[
0,
0,
7.02608753
]
] |
agm004275212
|
[
[
0,
0,
6.956712503815782
],
[
1.4309325343093253,
0.8261492684051738,
2.258099586743762
],
[
-1.4309325277458516e-8,
1.652298561594826,
4.837362969440455
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.739206,
0,
0
],
[
0,
-2.739206,
0
],
[
0,
0,
-3.1398544
]
] | -15.630457 | -15.630457 |
[
0,
0,
0
] |
[
[
0,
0,
-0.01211987
],
[
0,
0,
0.00721102
],
[
0,
0,
0.00490885
]
] | 0.000012 |
[
15.306,
10.632,
9.958
] | 2.169949 |
pbe
| true |
416a50ef6c8fa115d4dcbb64a6071c2d_156_Cu1Hg1W1
| 156 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.0455744,
0.02289308,
0.01341502
],
[
9.61144342,
2.92134294,
0.01341502
],
[
9.61144342,
1.43960585,
2.54203846
]
] |
agm004275213
|
[
[
22.104511592568883,
3.3108226169051536,
1.9400945978134052
],
[
0.3019223241365688,
0.0452220468710094,
0.02649947127597
],
[
7.108696060933022,
1.0647433487358235,
0.6239243408549251
],
[
14.38756188236153,
2.154974792488014,
1.2627843400557002
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-1.9509727,
0.07448639,
0.04364796
],
[
0.07448639,
-2.43712,
0.00653761
],
[
0.04364796,
0.00653761,
-2.4444458
]
] | -15.491854 | -15.491854 |
[
0,
0,
0,
0
] |
[
[
0.00495045,
0.00074148,
0.0004345
],
[
-0.00028472,
-0.00004264,
-0.00002499
],
[
-0.00112332,
-0.00016825,
-0.00009859
],
[
-0.00354241,
-0.00053058,
-0.00031091
]
] | 0.000617 |
[
15.309,
10.528,
10.562,
9.887
] | 3.290102 |
pbe
| true |
74311c2fd7ab2c7bf3287a731304a803_160_Cu1Hg2W1
| 160 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.43450747,
0,
0
],
[
0,
4.43425165,
0
],
[
0,
0,
4.48405339
]
] |
agm004275214
|
[
[
2.217253735,
0,
2.242026695
],
[
0,
2.217125825,
2.242026695
],
[
0,
0,
0
],
[
2.217253735,
2.217125825,
0
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.54901624,
0,
0
],
[
0,
0.5711772,
0
],
[
0,
0,
0.7554521
]
] | -13.624175 | -13.624175 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001136 |
[
8.145,
8.022,
2.227,
2.227
] | 3.015655 |
pbe
| true |
90d718b3fc573b964f933baee96f1c45_123_Ba1Li2Ir1
| 47 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12393753,
0,
0
],
[
0,
4.12326128,
0
],
[
0,
0,
4.50634015
]
] |
agm004275215
|
[
[
0,
2.06163064,
2.253170075
],
[
0,
0,
0
],
[
1.561968765,
0,
2.253170075
],
[
1.561968765,
2.06163064,
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
] |
[
[
5.2200766,
0,
0
],
[
0,
5.1906185,
0
],
[
0,
0,
5.1832433
]
] | -37.489709 | -37.489708 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
11.552,
10.78,
10.8,
2.358
] | 2.113797 |
pbe
| true |
f7d33a477b06099a2417e1ef066ac5a9_47_Tc1Mo2P1
| 47 |
[
"Hg",
"Se",
"Si"
] | 4 |
A2BC
|
Hg2SeSi
|
Si Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.20684611,
0,
0
],
[
0,
2.92757615,
-0.04222041
],
[
0,
2.74972666,
5.13874018
]
] |
agm004275217
|
[
[
0,
2.185337970278659,
-0.026220338201824497
],
[
0,
3.580889584721341,
2.5322598132018244
],
[
3.103423055,
1.4193257025000001,
1.2741299425000001
],
[
3.103423055,
4.2579771075,
3.8223898275
]
] |
[{"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": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Hg",
"Hg",
"Se",
"Si"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.181759,
0,
0
],
[
0,
4.085558,
-0.00555485
],
[
0,
-0.00555478,
4.2457366
]
] | -8.150562 | -8.150562 |
[
0,
0,
0,
0
] |
[
[
0,
0.00193363,
-0.00151279
],
[
0,
-0.00193363,
0.00151279
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
10.465,
10.465,
3.728,
1.482
] | 1.990779 |
pbe
| true |
f62e6275a15f5aac6e6a79953c08b9cb_10_Si1Hg2Se1
| 10 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
AsAu2Re
|
Re As Au2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.97258953,
0,
0
],
[
0,
4.51502511,
0
],
[
0,
0,
5.09952976
]
] |
agm004275218
|
[
[
1.486294765,
0,
2.54976488
],
[
0,
2.257512555,
2.54976488
],
[
0,
0,
0
],
[
1.486294765,
2.257512555,
0
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au",
"Au"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.201309,
0,
0
],
[
0,
6.976188,
0
],
[
0,
0,
6.7950964
]
] | -21.318935 | -21.318935 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
11.032,
2.661,
9.733,
9.724
] | 2.178804 |
pbe
| true |
60ccaa925bf615b7d9e51a8960dd2e4e_47_Re1As1Au2
| 47 |
[
"Hg",
"K",
"Se"
] | 4 |
A2BC
|
HgKSe2
|
K Hg Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.77976747,
0.06506501,
0
],
[
-0.06409906,
5.77977826,
0
],
[
0,
0,
3.02509857
]
] |
agm004275219
|
[
[
2.889883735,
0.032532505,
1.512549285
],
[
-0.03204953,
2.88988913,
1.512549285
],
[
0,
0,
0
],
[
2.857834205,
2.9224216349999996,
0
]
] |
[{"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": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"Hg",
"K",
"Se",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.6049364,
-0.01250859,
0
],
[
-0.01250859,
2.6043773,
0
],
[
0,
0,
2.9778554
]
] | -9.335942 | -9.335942 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 |
[
10.306,
7.608,
3.713,
3.713
] | 2.599856 |
pbe
| true |
fb0e5ddfad7d6cb365cff4a0d98807a9_123_K1Hg1Se2
| 65 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.13594465,
0,
0
],
[
0,
4.10060414,
0.01470738
],
[
0,
1.81042928,
6.38545541
]
] |
agm004275220
|
[
[
0,
3.1261787650169417,
3.867528502839617
],
[
2.067972325,
5.169598372849837,
5.182697888448192
],
[
0,
3.3685703105040212,
0.20893999003956829
],
[
2.067972325,
1.3028067854206138,
0.35578505596351395
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.47118026,
0,
0
],
[
0,
0.4234279,
0.09237469
],
[
0,
0.09237467,
0.492673
]
] | -14.36103 | -14.361031 |
[
0,
0,
0,
0
] |
[
[
0,
0.00417399,
0.0023573
],
[
0,
0.00222519,
0.00095659
],
[
0,
-0.00320567,
-0.00109334
],
[
0,
-0.0031935,
-0.00222056
]
] | 0.000103 |
[
8.013,
8.195,
2.307,
2.267
] | 2.35872 |
pbe
| true |
2b08f8b6c4e1519e8373935c24c11243_6_Ba1Li2Ir1
| 6 |
[
"Cu",
"Hg",
"W"
] | 3 |
ABC
|
CuHgW
|
Cu Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.23670129,
0,
0
],
[
2.11835064,
3.66909094,
0
],
[
2.11835064,
1.22303031,
3.45925211
]
] |
agm004275221
|
[
[
6.355051927500001,
3.6690909374999996,
2.5944390825
],
[
0,
0,
0
],
[
4.2367012850000005,
2.446060625,
1.729626055
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.3601372,
0,
0
],
[
0,
-3.3601372,
0
],
[
0,
0,
-3.3601372
]
] | -14.032249 | -14.032249 |
[
0.087,
-0.005,
0.67
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.865333 |
[
15.406,
10.678,
9.792
] | 3.433242 |
pbe
| true |
6ebd9baf68426b463316982733c03b0f_216_Cu1Hg1W1
| 216 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.10393871,
-0.04367194,
1e-8
],
[
4.64559822,
3.95959495,
1e-8
],
[
-5.3747674,
-1.95796112,
2.13031435
]
] |
agm004275222
|
[
[
7.018201636464444,
2.5566438308939112,
1.3057681800000001e-8
],
[
0.2731330489377226,
0.0994989828949482,
5.081764e-10
],
[
-1.9165652628975351,
-0.6981809629480893,
2.1303143564341416
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.9017863,
0.05100356,
0.0000039
],
[
0.05100356,
7.7803574,
0.00000142
],
[
0.0000039,
0.00000142,
7.761801
]
] | -19.00042 | -19.00042 |
[
0,
0,
0
] |
[
[
0.00381324,
0.00138912,
0
],
[
-0.00500066,
-0.00182168,
0
],
[
0.00118742,
0.00043256,
0
]
] | -0.000372 |
[
11.188,
2.788,
9.616
] | 3.81182 |
pbe
| true |
cb47f5437a63ed9d033449ccdb316207_107_Re1As1Au1
| 107 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.31467288,
0,
0
],
[
2.15733644,
3.73661632,
0
],
[
2.15733644,
1.24553877,
3.52291565
]
] |
agm004275223
|
[
[
2.15733644,
1.2455387725,
0.8807289125
],
[
0,
0,
0
],
[
4.31467288,
2.491077545,
1.761457825
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.9473248,
0,
0
],
[
0,
6.9473248,
0
],
[
0,
0,
6.9473248
]
] | -18.67031 | -18.670311 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000214 |
[
11.257,
2.707,
9.748
] | 2.755985 |
pbe
| true |
f283ee4635da8458a099058e9a6d6f94_216_Re1As1Au1
| 216 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.95094869,
0,
0
],
[
-1.47547434,
2.55559653,
0
],
[
0,
0,
7.0397361
]
] |
agm004275224
|
[
[
-1.1421410203684688e-8,
1.703731028518655,
4.878479039477175
],
[
0,
0,
6.704135055143721
],
[
1.4754743614214103,
0.8518655014813448,
2.496858175776465
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.189708,
0,
0
],
[
0,
7.189708,
0
],
[
0,
0,
7.934989
]
] | -19.436898 | -19.436897 |
[
0,
0,
0
] |
[
[
0,
0,
-0.02197755
],
[
0,
0,
0.01540129
],
[
0,
0,
0.00657627
]
] | 0.000015 |
[
11.22,
2.816,
9.586
] | 1.175142 |
pbe
| true |
0fef9677ef437fa0c317b68529744e50_156_Re1As1Au1
| 156 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.20907086,
0,
0
],
[
-2.10453543,
3.64516229,
0
],
[
0,
0,
3.35019415
]
] |
agm004275225
|
[
[
-2.10453544413333e-8,
2.4301082054838745,
2.791502908800464
],
[
0,
0,
2.7924914170863633
],
[
2.104535451045354,
1.2150540845161257,
1.116393974113173
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Re",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.5629044,
0,
0
],
[
0,
7.5629044,
0
],
[
0,
0,
6.5117297
]
] | -18.959511 | -18.95951 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00171908
],
[
0,
0,
-0.00113204
],
[
0,
0,
0.00285113
]
] | -0.000013 |
[
11.235,
2.821,
9.655
] | 1.854302 |
pbe
| true |
cb47f5437a63ed9d033449ccdb316207_187_Re1As1Au1
| 156 |
[
"Cu",
"Hg",
"W"
] | 3 |
ABC
|
CuHgW
|
Cu Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.55401594,
0.03895691,
-0.04066706
],
[
5.94062491,
2.7684346,
-0.03071389
],
[
0.61339086,
0.12713634,
2.72653385
]
] |
agm004275226
|
[
[
12.413090207506139,
2.788994747761602,
-0.052176594416611995
],
[
8.463372055330467,
1.8979898024636128,
0.8779422805420121
],
[
4.726210297163395,
1.054934809774785,
1.7580062638746001
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"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",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.6219304,
-0.06359896,
0.06639107
],
[
-0.06359896,
-3.3043988,
0.06282708
],
[
0.06639107,
0.06282708,
-3.3098001
]
] | -15.744481 | -15.744481 |
[
0,
0,
0
] |
[
[
0.00423599,
0.00095558,
-0.00099753
],
[
0.00059119,
0.00013337,
-0.00013922
],
[
-0.00482718,
-0.00108895,
0.00113675
]
] | -0 |
[
15.327,
10.641,
9.959
] | 0.976564 |
pbe
| true |
416a50ef6c8fa115d4dcbb64a6071c2d_107_Cu1Hg1W1
| 42 |
[
"Hg",
"Pb",
"Se"
] | 3 |
ABC
|
HgPbSe
|
Hg Pb Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.37339023,
0,
0
],
[
-2.18669511,
3.78746704,
0
],
[
0,
0,
5.7866075
]
] |
agm004275227
|
[
[
0,
0,
5.74860488110095
],
[
2.1866951385336177,
1.2624890007084433,
2.18214299744725
],
[
-1.8533617849353526e-8,
2.524978039291557,
3.6424671214518
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Pb",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.510529,
0,
0
],
[
0,
3.510529,
0
],
[
0,
0,
3.3566823
]
] | -8.345969 | -8.345969 |
[
0,
0,
0
] |
[
[
0,
0,
0.00438291
],
[
0,
0,
-0.00114374
],
[
0,
0,
-0.00323917
]
] | 0 |
[
10.423,
11.867,
3.783
] | 0.008488 |
pbe
| true |
5dfd6ce647cd209a3b85f0421065a20e_156_Hg1Pb1Se1
| 156 |
[
"Hg",
"Pb",
"Se"
] | 3 |
ABC
|
HgPbSe
|
Hg Pb Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.13861339,
0,
0
],
[
2.5693067,
4.45016974,
0
],
[
2.5693067,
1.48338991,
4.19566027
]
] |
agm004275228
|
[
[
0,
0,
0
],
[
5.138613395,
2.9667798249999997,
2.097830135
],
[
7.707920092499999,
4.4501697375,
3.1467452025
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Pb",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.5724196,
0,
0
],
[
0,
3.5724196,
0
],
[
0,
0,
3.5724196
]
] | -7.821923 | -7.821923 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
10.449,
11.814,
3.733
] | -0.028992 |
pbe
| true |
5dfd6ce647cd209a3b85f0421065a20e_216_Hg1Pb1Se1
| 216 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.42826648,
0.01207787,
0.00708138
],
[
9.95741608,
3.09818539,
0.00708138
],
[
9.95741608,
1.51921258,
2.7001474
]
] |
agm004275229
|
[
[
7.58577466,
1.15736896,
0.67857754
],
[
22.75732398,
3.47210688,
2.03573262
],
[
0.6989827099780808,
0.1066444665659648,
0.0625267674164552
],
[
14.472566610021918,
2.208093453434035,
1.2946283125835447
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.41067842,
-0.01571198,
-0.0092121
],
[
-0.01571198,
0.5112627,
-0.0014055
],
[
-0.0092121,
-0.0014055,
0.5128358
]
] | -12.477459 | -12.477459 |
[
-0.001,
0.401,
-0.004,
-0.004
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00779492,
0.00118928,
0.00069729
],
[
-0.00779492,
-0.00118928,
-0.00069729
]
] | 0.386667 |
[
8.444,
7.873,
2.29,
2.29
] | 2.815113 |
pbe
| true |
b2d2b093068a8420fcbda343b5f0060a_166_Ba1Li2Ir1
| 166 |
[
"Ag",
"P",
"Pt"
] | 3 |
ABC
|
AgPPt
|
Ag P Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.28580718,
0,
0
],
[
2.14290359,
3.71161789,
0
],
[
2.14290359,
1.23720596,
3.49934691
]
] |
agm004275230
|
[
[
0,
0,
0
],
[
4.28580718,
2.474411925,
1.749673455
],
[
2.14290359,
1.2372059625,
0.8748367275
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.810805,
0,
0
],
[
0,
5.810805,
0
],
[
0,
0,
5.810805
]
] | -13.753437 | -13.753437 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.576,
2.293,
8.775
] | 1.307622 |
pbe
| true |
bcee8457a798fc16e25df096bdb30001_216_Ag1P1Pt1
| 216 |
[
"Co",
"In",
"Si"
] | 3 |
ABC
|
CoInSi
|
In Co Si
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.87627284,
0,
0
],
[
-1.93813642,
3.35695075,
0
],
[
0,
0,
3.77008457
]
] |
agm004275231
|
[
[
0,
0,
3.141401591572988
],
[
1.9381364393813643,
1.1189835721434975,
1.2567601796653163
],
[
-1.9381364293294773e-8,
2.2379671778565027,
3.14200733106085
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"Co",
"In",
"Si"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.0949936,
0,
0
],
[
0,
4.0949936,
0
],
[
0,
0,
3.6648636
]
] | -15.095945 | -15.095944 |
[
0,
0,
0
] |
[
[
0,
0,
0.00141437
],
[
0,
0,
0.00010411
],
[
0,
0,
-0.00151849
]
] | 0.000063 |
[
8.426,
11.365,
1.655
] | 1.954158 |
pbe
| true |
b3a1887cfcdbc9dc08a3c98166f4a122_187_In1Co1Si1
| 156 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.44159144,
0,
0
],
[
2.72079572,
4.71255642,
0
],
[
2.72079572,
1.57085214,
4.4430408
]
] |
agm004275232
|
[
[
0,
0,
0
],
[
2.72079572,
1.57085214,
1.1107602
],
[
8.16238716,
4.71255642,
3.3322806000000003
],
[
5.44159144,
3.14170428,
2.2215204
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.0364306,
0,
0
],
[
0,
2.0364306,
0
],
[
0,
0,
2.0364306
]
] | -11.386502 | -11.386501 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00001 |
[
8.139,
8.162,
3.71,
11.365
] | 4.186911 |
pbe
| true |
981a94568be6546719ffd45d04e95959_216_Ca2In1Se1
| 216 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
Ag2ScTc
|
Sc Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.39328648,
0,
0
],
[
0,
3.37488763,
0
],
[
0,
0,
6.22966303
]
] |
agm004275233
|
[
[
0,
0,
6.200471888084135
],
[
1.69664324,
1.687443815,
1.5011560444558518
],
[
0,
0,
3.2146791835189736
],
[
1.69664324,
1.687443815,
4.65785045894104
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Sc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.2777185,
0,
0
],
[
0,
6.0435815,
0
],
[
0,
0,
6.1684504
]
] | -21.843448 | -21.843449 |
[
0.047,
-0.004,
-0.017,
1.036
] |
[
[
0,
0,
0.00234807
],
[
0,
0,
-0.01000421
],
[
0,
0,
0.00405822
],
[
0,
0,
0.00359791
]
] | 1.126793 |
[
9.553,
9.543,
9.506,
11.267
] | 3.889422 |
pbe
| true |
24e3b22c437333680d49eb57683867a1_25_Sc1Tc1Ag2
| 25 |
[
"Ag",
"P",
"Pt"
] | 3 |
ABC
|
AgPPt
|
Ag P Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.17156301,
0,
0
],
[
2.0857815,
3.61267954,
0
],
[
2.0857815,
1.20422651,
3.40606693
]
] |
agm004275234
|
[
[
4.171563004999999,
2.408453025,
1.703033465
],
[
2.0857815024999997,
1.2042265125,
0.8515167325
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.0994925,
0,
0
],
[
0,
6.0994925,
0
],
[
0,
0,
6.0994925
]
] | -14.143034 | -14.143034 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
9.56,
2.343,
8.729
] | 1.994876 |
pbe
| true |
bcee8457a798fc16e25df096bdb30001_216_Ag1P1Pt1
| 216 |
[
"As",
"Ir",
"Pt"
] | 3 |
ABC
|
AsIrPt
|
As Ir Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.28800112,
0,
0
],
[
2.14400056,
3.7135179,
0
],
[
2.14400056,
1.2378393,
3.50113825
]
] |
agm004275235
|
[
[
0,
0,
0
],
[
4.28800112,
2.4756786,
1.750569125
],
[
6.432001679999999,
3.7135179000000003,
2.6258536875
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"As",
"Ir",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.8767824,
0,
0
],
[
0,
3.8767824,
0
],
[
0,
0,
3.8767824
]
] | -18.163213 | -18.163214 |
[
0,
0.008,
0.004
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.012284 |
[
2.617,
8.095,
8.828
] | 5.61366 |
pbe
| true |
63d7cd0a39ea59d7459b8f6331d9ac73_216_As1Ir1Pt1
| 216 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.8959882,
-0.00454868,
-0.02156652
],
[
1.37468011,
5.73349391,
0.02156651
],
[
-2.87074834,
-3.83481549,
3.43746374
]
] |
agm004275236
|
[
[
-2.6124146605174885,
-3.631260680769584,
3.4374637396446905
],
[
3.3770004755174883,
2.660917805769584,
-4.6446905986020724e-9
],
[
1.0696329624999998,
2.3815755175,
1.7295151225
],
[
3.3302870075,
-0.48744577750000007,
1.7079486075
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.7131189,
-0.09993603,
0.06873651
],
[
-0.09993603,
1.7612039,
-0.08723349
],
[
0.06873651,
-0.08723349,
1.7586391
]
] | -13.43123 | -13.43123 |
[
0,
0,
0,
0
] |
[
[
-0.00182129,
-0.00143509,
0
],
[
0.00182129,
0.00143509,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000022 |
[
8.133,
8.133,
3.836,
11.366
] | 2.760226 |
pbe
| true |
895ba32ebf1a9affa44a75be6b8ced06_71_Ca2In1Se1
| 71 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
Ag2ScTc
|
Sc Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.4377418,
-0.02239614,
-0.01314685
],
[
8.96853786,
2.93884338,
-0.01314685
],
[
8.96853786,
1.42105129,
2.572467
]
] |
agm004275237
|
[
[
0.062034895226597594,
0.0098293355437889,
0.0057699597003289995
],
[
6.83856585300332,
1.0835604406509336,
0.636065382809857
],
[
13.554975689046268,
2.1477654447365215,
1.260768849194459
],
[
20.60664984272381,
3.2650925740687557,
1.9166557582953552
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Sc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.8672833,
0.05505122,
0.03231585
],
[
0.05505122,
5.528567,
0.0051204
],
[
0.03231585,
0.0051204,
5.52285
]
] | -21.493991 | -21.493992 |
[
0.012,
0.002,
0.002,
0.485
] |
[
[
0.00006587,
0.00001044,
0.00000613
],
[
-0.00070213,
-0.00011125,
-0.00006531
],
[
0.00184325,
0.00029206,
0.00017144
],
[
-0.00120698,
-0.00019124,
-0.00011226
]
] | 0.532468 |
[
9.499,
9.505,
9.66,
11.255
] | 3.886432 |
pbe
| true |
db3bfc28a2e3f5e142ceb83b5f4fed60_160_Sc1Tc1Ag2
| 160 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
Ag2ScTc
|
Sc Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.13828533,
-0.00559226,
0
],
[
-2.16069902,
4.6619081,
0
],
[
0,
0,
2.89289342
]
] |
agm004275238
|
[
[
0,
0,
0
],
[
1.4887931550000002,
2.3281579199999998,
0
],
[
2.569142665,
-0.00279613,
1.44644671
],
[
-1.08034951,
2.33095405,
1.44644671
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Sc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.269468,
-0.19231994,
0
],
[
-0.19231994,
6.0917034,
0
],
[
0,
0,
5.640295
]
] | -21.654054 | -21.654055 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000008 |
[
9.58,
9.58,
9.532,
11.217
] | 3.604086 |
pbe
| true |
a598c8f318e9bc9d92e2c1ff532596e0_65_Sc1Tc1Ag2
| 65 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMo2Pb
|
Co Mo2 Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.51332977,
0.02382937,
0.01409032
],
[
7.92663711,
3.10576491,
0.01409032
],
[
7.92663711,
1.50895427,
2.71459597
]
] |
agm004275239
|
[
[
18.028201653202785,
3.4319385939825993,
2.0293074010256418
],
[
0.0678977856841749,
0.0129253619200605,
0.0076427744515311
],
[
6.414286520605152,
1.2210556486102095,
0.7220109558875829
],
[
12.039520025507887,
2.2919032204871312,
1.3552037836352442
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.677252,
-0.009207,
-0.0054441
],
[
-0.009207,
5.723864,
-0.00103637
],
[
-0.0054441,
-0.00103637,
5.7250037
]
] | -30.154663 | -30.154663 |
[
0.806,
-0.019,
-0.087,
-0.007
] |
[
[
0.00842278,
0.0016034,
0.00094809
],
[
0.00201372,
0.00038334,
0.00022667
],
[
-0.00524742,
-0.00099893,
-0.00059067
],
[
-0.00518907,
-0.00098782,
-0.0005841
]
] | 0.651668 |
[
8.142,
10.715,
10.648,
12.124
] | 3.222291 |
pbe
| true |
77df7e50fe09ce97af530b9f7863a1c9_160_Co1Mo2Pb1
| 160 |
[
"Os",
"Sb",
"Tl"
] | 4 |
A2BC
|
OsSbTl2
|
Tl2 Sb Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.90971452,
-0.00301467,
0.05271486
],
[
2.48025258,
3.02228785,
0.05271486
],
[
1.4139316,
0.66808572,
8.83949544
]
] |
agm004275240
|
[
[
3.888322415207794,
1.8372406940720876,
4.612383585655548
],
[
5.808366937303649,
2.7444658552230354,
6.1035397838466805
],
[
0.080740299234624,
0.0381499648200412,
0.0308094489728328
],
[
1.928418540192591,
0.9111819029511566,
2.670655012028488
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Os",
"Sb",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.6500616,
-0.03496377,
-0.13030554
],
[
-0.03496377,
4.707538,
-0.06156965
],
[
-0.13030554,
-0.06156965,
4.5832305
]
] | -18.293954 | -18.293953 |
[
0,
0,
0,
0
] |
[
[
-0.00027601,
-0.00013041,
-0.01105256
],
[
-0.0024728,
-0.0011684,
0.00965182
],
[
0.00433525,
0.00204842,
0.0003367
],
[
-0.00158645,
-0.0007496,
0.00106405
]
] | 0 |
[
12.541,
2.447,
11.17,
11.247
] | 2.183977 |
pbe
| true |
cc46d562cbd029d9844f0e3c618e577c_8_Tl2Sb1Os1
| 8 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
AgScTc2
|
Sc Tc2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.06189148,
0,
0
],
[
0,
2.92153337,
0.02609608
],
[
0,
2.10807913,
5.75914209
]
] |
agm004275241
|
[
[
0,
2.477042722831858,
2.912059038275823
],
[
2.03094574,
3.9095438811150363,
4.410843268310255
],
[
0,
0.0636805004035907,
0.1726409827295858
],
[
2.03094574,
1.0941516245687244,
1.1823139080929155
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Sc",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.734001,
0,
0
],
[
0,
6.6304746,
-0.08049733
],
[
0,
-0.08049683,
6.814036
]
] | -29.566333 | -29.566334 |
[
0,
0,
0,
0
] |
[
[
0,
-0.0006108,
0.00187413
],
[
0,
0.0041177,
-0.00284979
],
[
0,
-0.00826885,
-0.00120873
],
[
0,
0.00476195,
0.00218439
]
] | 0 |
[
9.575,
9.583,
11.426,
11.389
] | 3.927282 |
pbe
| true |
970bd139547df50908277d194af9796b_6_Sc1Tc2Ag1
| 6 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
AgScTc2
|
Sc Tc2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.532979,
0,
0
],
[
2.2664895,
3.92567497,
0
],
[
2.2664895,
1.30855832,
3.70116185
]
] |
agm004275242
|
[
[
4.532979,
2.6171166450000003,
1.850580925
],
[
6.7994685,
3.9256749675000004,
2.7758713875
],
[
0,
0,
0
],
[
2.2664895,
1.3085583225000001,
0.9252904625
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Sc",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.761926,
0,
0
],
[
0,
6.761926,
0
],
[
0,
0,
6.761926
]
] | -29.480965 | -29.480965 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000006 |
[
9.66,
9.566,
11.358,
11.276
] | 2.178248 |
pbe
| true |
f9e0c1c2cff30fed168dbd056d816760_216_Sc1Tc2Ag1
| 216 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIrLi2
|
Ba Li2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.66812308,
0,
0
],
[
0,
3.43770691,
0.01054674
],
[
0,
0.83381527,
5.60904985
]
] |
agm004275243
|
[
[
2.33406154,
1.067880545,
1.4048991475
],
[
2.33406154,
3.2036416350000003,
4.2146974425
],
[
0,
4.072131232823535,
5.086562248428738
],
[
0,
2.335152037176465,
3.3428326365712624
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Li",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.3363121,
0,
0
],
[
0,
0.74596465,
-0.023965
],
[
0,
-0.02396496,
0.59692335
]
] | -13.920239 | -13.920239 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00135432,
-0.00653711
],
[
0,
-0.00135432,
0.00653711
]
] | 0.000203 |
[
8.083,
8.025,
2.288,
2.288
] | 2.765793 |
pbe
| true |
2b08f8b6c4e1519e8373935c24c11243_10_Ba1Li2Ir1
| 10 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.88056344,
-0.00113457,
0.00274558
],
[
8.10562219,
3.62812586,
0.00274558
],
[
0.82958325,
0.17713755,
3.75653509
]
] |
agm004275244
|
[
[
15.877778028182679,
3.390317512883047,
0.25919884829619977
],
[
12.865973290574647,
2.7472190722842704,
2.9378177896757687
],
[
5.194452598667765,
1.109150386045225,
0.7712894797894492
],
[
9.771635049166573,
2.0864975823302085,
1.6802244923692842
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Ca",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.7677623,
-0.01929087,
0.10696226
],
[
-0.01929087,
1.8539876,
0.02283922
],
[
0.10696208,
0.02283918,
1.7007178
]
] | -14.09467 | -14.09467 |
[
0,
0,
0,
0
] |
[
[
-0.00066327,
-0.00014163,
0.00268809
],
[
-0.00141847,
-0.00030288,
-0.00003445
],
[
0.00112141,
0.00023945,
-0.00109185
],
[
0.00096033,
0.00020506,
-0.00156179
]
] | 0.000106 |
[
8.122,
8.125,
3.918,
11.348
] | 2.422535 |
pbe
| true |
895ba32ebf1a9affa44a75be6b8ced06_8_Ca2In1Se1
| 8 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
Co2MoPb
|
Co2 Mo Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.20022512,
0,
0
],
[
0,
3.20434836,
0
],
[
0,
0,
5.99418643
]
] |
agm004275245
|
[
[
0,
0,
0.2835533106989496
],
[
0,
0,
2.7135399043010504
],
[
1.60011256,
1.60217418,
1.4985466075
],
[
1.60011256,
1.60217418,
4.4956398225
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Co",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.509765,
0,
0
],
[
0,
5.9564037,
0
],
[
0,
0,
6.6138597
]
] | -27.232983 | -27.232983 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00969805
],
[
0,
0,
0.00969805
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000029 |
[
8.288,
8.288,
10.574,
12.129
] | 3.246028 |
pbe
| true |
7d7856979a3dc3952df9f793216f5870_123_Co2Mo1Pb1
| 47 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
AgScTc2
|
Sc Tc2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.66555368,
-0.01914778,
-0.01121449
],
[
9.25051977,
2.80199549,
-0.01121449
],
[
9.25051977,
1.36089489,
2.44934064
]
] |
agm004275246
|
[
[
7.041648305,
1.0359356499999999,
0.606727915
],
[
21.124944915,
3.1078069499999996,
1.820183745
],
[
0.0217420749724502,
0.003198596350366,
0.0018733573794705999
],
[
14.06155453502755,
2.068672703649634,
1.2115824726205293
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Sc",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.5581455,
0.03528592,
0.0206663
],
[
0.03528592,
6.323485,
0.00304033
],
[
0.0206663,
0.00304033,
6.3200746
]
] | -28.248134 | -28.248135 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00153423,
0.00022571,
0.00013219
],
[
-0.00153423,
-0.00022571,
-0.00013219
]
] | -0.000084 |
[
9.556,
9.747,
11.257,
11.257
] | 5.728716 |
pbe
| true |
7cc47d8728b3c6e0d56dcd0dc6088a75_166_Sc1Tc2Ag1
| 166 |
[
"Ag",
"Sc",
"Tc"
] | 4 |
A2BC
|
AgScTc2
|
Sc Tc2 Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.40946767,
-0.00532381,
-0.02008066
],
[
2.67148701,
4.70377783,
0.02008065
],
[
-3.65691382,
-3.00892569,
2.61459738
]
] |
agm004275247
|
[
[
2.8965155950000003,
-0.33251124499999984,
1.2972583575
],
[
1.5275252649999997,
2.022039575,
1.3173390125000002
],
[
-3.6429857289421927,
-3.0008275756047484,
2.6145973799827646
],
[
4.026549248942192,
2.3411288956047485,
-4.982764300780798e-9
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Sc",
"Tc",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.7282534,
0.17160948,
-0.0130404
],
[
0.17160948,
6.532877,
0.02242606
],
[
-0.0130404,
0.02242606,
6.4486537
]
] | -29.039823 | -29.039824 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00362696,
0.0021088,
0
],
[
-0.00362696,
-0.0021088,
0
]
] | 0.000001 |
[
9.644,
9.573,
11.298,
11.298
] | 3.543264 |
pbe
| true |
a01454a0fdb903e5f77c07aa8325c5d0_71_Sc1Tc2Ag1
| 71 |
[
"Co",
"In"
] | 2 |
AB
|
CoIn
|
In Co
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.42323539,
-0.00845587,
-0.00531414
],
[
3.38259646,
2.85010948,
-0.00531414
],
[
3.38259646,
1.23140847,
2.5703668
]
] |
agm004275248
|
[
[
0,
0,
0
],
[
5.594214155,
2.03653104,
1.27986926
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}]
|
[
"Co",
"In"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
5.685118,
-0.13478854,
-0.08470862
],
[
-0.13478854,
6.0063043,
-0.03083753
],
[
-0.08470862,
-0.03083753,
6.035993
]
] | -9.142757 | -9.142757 |
[
0.865,
-0.04
] |
[
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.778942 |
[
8.065,
11.583
] | 1.620079 |
pbe
| true |
b81018324e9f1bc0bfcbebad18f0b13f_166_In1Co1
| 166 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMoPb2
|
Co Mo Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.58738386,
-0.08785827,
-5e-8
],
[
2.74622034,
4.86670847,
-5e-8
],
[
-4.16680401,
-2.3894262,
2.85568954
]
] |
agm004275249
|
[
[
4.1668021,
2.3894251,
-5e-8
],
[
2.7936909750000005,
-0.04392968499999994,
1.4278447200000002
],
[
0,
0,
0
],
[
1.373109215,
2.4333536849999997,
1.4278447200000002
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.4717884,
-0.08369391,
-0.00000448
],
[
-0.08369391,
6.569744,
-0.00000257
],
[
-0.00000448,
-0.00000257,
6.617719
]
] | -22.072837 | -22.072838 |
[
1.405,
1.186,
-0.039,
-0.033
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.591142 |
[
7.947,
10.437,
12.089,
12.153
] | 4.662924 |
pbe
| true |
18e8ff7cd14cb3b8b42d91335d69c161_119_Co1Mo1Pb2
| 119 |
[
"Ag",
"P",
"Pt"
] | 3 |
ABC
|
AgPPt
|
Ag P Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.30514889,
0,
0
],
[
2.15257445,
3.72836831,
0
],
[
2.15257445,
1.24278944,
3.51513935
]
] |
agm004275250
|
[
[
2.1525744474999997,
1.2427894375,
0.8787848375
],
[
0,
0,
0
],
[
4.305148894999999,
2.485578875,
1.757569675
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.717061,
0,
0
],
[
0,
5.717061,
0
],
[
0,
0,
5.717061
]
] | -12.472634 | -12.472633 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.604,
2.29,
8.662
] | 1.954094 |
pbe
| true |
bcee8457a798fc16e25df096bdb30001_216_Ag1P1Pt1
| 216 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMo2Pb
|
Co Mo2 Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.00506806,
0.04115221,
0
],
[
-2.30429465,
4.44326749,
0
],
[
0,
0,
2.985086
]
] |
agm004275251
|
[
[
-1.152147325,
2.221633745,
1.492543
],
[
0,
0,
0
],
[
1.350386705,
2.24220985,
0
],
[
2.50253403,
0.020576105,
1.492543
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.4356318,
0.20392022,
0
],
[
0.20392022,
5.6514125,
0
],
[
0,
0,
5.479537
]
] | -29.664101 | -29.6641 |
[
1.078,
0.043,
0.043,
-0.009
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.126323 |
[
8.072,
10.598,
10.598,
12.315
] | 4.271315 |
pbe
| true |
4f667a98992bebe45afeab82a1a476d2_65_Co1Mo2Pb1
| 65 |
[
"K",
"W",
"Zn"
] | 4 |
A2BC
|
KW2Zn
|
K Zn W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.98375256,
0.00418162,
0
],
[
-3.45941635,
4.88239191,
0
],
[
0,
0,
2.63190115
]
] |
agm004275252
|
[
[
-1.729708175,
2.441195955,
1.315950575
],
[
0,
0,
0
],
[
1.262168105,
2.443286765,
0
],
[
2.99187628,
0.00209081,
1.315950575
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"W",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.9824345,
-0.02679542,
0
],
[
-0.02679542,
2.9444065,
0
],
[
0,
0,
3.543207
]
] | -22.606438 | -22.606438 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 |
[
7.746,
10.024,
10.024,
10.676
] | 3.522569 |
pbe
| true |
d7c71a60aa163d9c9d8335da98f51117_65_K1Zn1W2
| 65 |
[
"Os",
"Sb",
"Tl"
] | 4 |
A2BC
|
OsSb2Tl
|
Tl Sb2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.69698761,
0,
0
],
[
0,
4.81074255,
0
],
[
0,
0,
5.04989493
]
] |
agm004275253
|
[
[
0,
2.405371275,
2.524947465
],
[
0,
0,
0
],
[
1.848493805,
2.405371275,
0
],
[
1.848493805,
0,
2.524947465
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Os",
"Sb",
"Sb",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.4945455,
0,
0
],
[
0,
3.9304597,
0
],
[
0,
0,
4.184539
]
] | -18.170703 | -18.170704 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000022 |
[
12.222,
2.394,
2.356,
11.273
] | 2.865472 |
pbe
| true |
2e86f70fb543357d286d6a5a00dfd461_47_Tl1Sb2Os1
| 47 |
[
"K",
"W",
"Zn"
] | 4 |
A2BC
|
KW2Zn
|
K Zn W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.91215875,
-0.00307204,
0
],
[
3.371947,
4.85629529,
0
],
[
-4.64205316,
-2.42661177,
2.74162876
]
] |
agm004275254
|
[
[
2.9560792324999996,
-0.0015360924999998637,
1.37081438
],
[
0,
0,
0
],
[
4.642052875,
2.426611625,
0
],
[
1.6859733575,
2.4281475725000004,
1.37081438
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"W",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.0906255,
-0.10030292,
-3.4e-7
],
[
-0.10030292,
3.2300699,
-1.8e-7
],
[
-3.4e-7,
-1.8e-7,
3.2825012
]
] | -21.91532 | -21.91532 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000093 |
[
7.749,
9.951,
9.951,
10.68
] | 4.20249 |
pbe
| true |
9e6f34f9cb60b642dceba8f002dce300_139_K1Zn1W2
| 139 |
[
"K",
"W",
"Zn"
] | 4 |
A2BC
|
KW2Zn
|
K Zn W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.71148797,
0,
0
],
[
0,
2.71148797,
0
],
[
0,
0,
10.42618791
]
] |
agm004275255
|
[
[
1.355743985,
1.355743985,
7.704435622307784
],
[
0,
0,
0.4257997798410495
],
[
1.355743985,
1.355743985,
2.71620034263014
],
[
0,
0,
4.792846015959146
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"W",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.1895897,
0,
0
],
[
0,
3.1895897,
0
],
[
0,
0,
3.1689053
]
] | -24.966012 | -24.966013 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00105416
],
[
0,
0,
0.00138232
],
[
0,
0,
-0.00095192
],
[
0,
0,
0.00062376
]
] | 0.000235 |
[
7.697,
10.017,
10.073,
10.806
] | 3.267363 |
pbe
| true |
e2ad8d51bd91d32f3d712842ddcde66d_99_K1Zn1W2
| 99 |
[
"Hg",
"Ni",
"Ta"
] | 4 |
A2BC
|
Hg2NiTa
|
Ta Ni Hg2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.46335616,
0,
0
],
[
0,
2.87779575,
0.01040748
],
[
0,
1.34727887,
5.56847485
]
] |
agm004275256
|
[
[
0,
0.303257922097014,
0.0651126475614348
],
[
0,
1.809279387902986,
2.724328517438565
],
[
2.23167808,
1.056268655,
1.3947205825
],
[
2.23167808,
3.1688059650000002,
4.1841617475
]
] |
[{"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": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Hg",
"Hg",
"Ni",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.5394592,
0,
0
],
[
0,
-2.4877007,
-0.221454
],
[
0,
-0.22145402,
-3.1727667
]
] | -16.48066 | -16.480661 |
[
0,
0,
0.001,
0
] |
[
[
0,
0.00410236,
0.00023404
],
[
0,
-0.00410236,
-0.00023404
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000583 |
[
10.633,
10.633,
14.433,
8.66
] | 3.204846 |
pbe
| true |
f0f766fff856b1da65c96249a74b2e83_10_Ta1Ni1Hg2
| 10 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMo2Pb
|
Co Mo2 Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.41525366,
0.00013806,
0.00045227
],
[
-2.25405297,
4.70085069,
-0.00349971
],
[
0.90715227,
0.79958947,
2.61937308
]
] |
agm004275257
|
[
[
1.5806003450000001,
2.3504943750000002,
-0.0015237200000000001
],
[
0,
0,
0
],
[
3.161202965,
0.39986376500000004,
1.3099126749999999
],
[
-0.67345035,
2.75022008,
1.307936685
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.5486813,
-0.0501032,
-0.16412216
],
[
-0.05010272,
6.218341,
-0.02691665
],
[
-0.16412058,
-0.02691665,
6.1383777
]
] | -29.659506 | -29.659506 |
[
1.067,
-0.012,
-0.012,
-0.003
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.000738 |
[
8.059,
10.589,
10.589,
12.297
] | 3.942213 |
pbe
| true |
4f667a98992bebe45afeab82a1a476d2_12_Co1Mo2Pb1
| 12 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
Co2MoPb
|
Co2 Mo Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55067614,
-0.14213036,
-0.03332249
],
[
0.95542131,
4.45151931,
0.03332243
],
[
-2.73144174,
-2.18230304,
2.91663217
]
] |
agm004275258
|
[
[
-2.7306916443443865,
-2.1817159719433414,
2.9166321699918263
],
[
2.7522986293443865,
2.1541074069433415,
-2.9991826201352185e-8
],
[
0.4885141474999999,
2.2119553725000003,
1.474977285
],
[
2.2861415625,
-0.08486946249999994,
1.441654825
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Co",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.655138,
-0.03782658,
-0.0772204
],
[
-0.03782658,
5.673864,
0.09866159
],
[
-0.0772204,
0.09866159,
5.70934
]
] | -26.799139 | -26.799139 |
[
0.83,
0.83,
0.673,
-0.013
] |
[
[
-0.00286718,
-0.00224402,
0
],
[
0.00286718,
0.00224402,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.329999 |
[
8.228,
8.228,
10.532,
12.241
] | 4.17997 |
pbe
| true |
7538ae25ec5665f7bb2d0172b8ee9ed1_139_Co2Mo1Pb1
| 71 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
Fe2NiTl
|
Tl Fe2 Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.51242499,
-0.01638014,
0.03045379
],
[
3.50886899,
2.83726735,
0.03045379
],
[
1.13296772,
0.39843623,
4.5678081
]
] |
agm004275259
|
[
[
1.212456933308368,
0.4263905858197038,
4.335800209980731
],
[
6.856326185271117,
2.4111973552656503,
3.4848557228402255
],
[
4.513250254378986,
1.5871965221975533,
2.5052294153626478
],
[
2.28232689704153,
0.8026369267170925,
1.184996271816395
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Fe",
"Ni",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-0.01889159,
-0.05528404,
-0.07544418
],
[
-0.05528404,
0.11886855,
-0.02653182
],
[
-0.07544413,
-0.0265318,
-0.2011679
]
] | -23.515858 | -23.515858 |
[
2.579,
2.591,
0.441,
-0.064
] |
[
[
0.00080716,
0.00028386,
-0.0006032
],
[
0.00021671,
0.00007621,
0.00603113
],
[
-0.00091375,
-0.00032134,
-0.00496373
],
[
-0.00011012,
-0.00003873,
-0.00046419
]
] | 5.466692 |
[
12.643,
12.674,
14.501,
11.439
] | 3.822227 |
pbe
| true |
b25848bf4309901ee153778736ef7aea_8_Tl1Fe2Ni1
| 8 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIr2Li
|
Ba Li Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.54167608,
0,
0
],
[
0,
2.97207421,
0.00486709
],
[
0,
1.35898114,
6.07288596
]
] |
agm004275260
|
[
[
2.27083804,
3.2482915125,
4.5583147875
],
[
0,
0.3324713681552835,
0.4657003180589115
],
[
0,
1.8330563068447165,
2.5731762069410884
],
[
2.27083804,
1.0827638375,
1.5194382625
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ir",
"Li"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.5760224,
0,
0
],
[
0,
1.4196267,
0.0279355
],
[
0,
0.02793552,
1.4345815
]
] | -20.534352 | -20.534351 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00014695,
-0.00368282
],
[
0,
0.00014695,
0.00368282
],
[
0,
0,
0
]
] | -0.000016 |
[
8.172,
8.09,
8.09,
2.314
] | 3.158255 |
pbe
| true |
834149e6602f14eb8791ceb8d3001bdd_10_Ba1Li1Ir2
| 10 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
Co2MoPb
|
Co2 Mo Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.56773831,
-0.01668458,
0.00885976
],
[
3.50113859,
2.93369055,
0.00885976
],
[
0.9410754,
0.34021123,
4.65701307
]
] |
agm004275261
|
[
[
0.988963955609227,
0.3575235778331888,
4.488855746329129
],
[
6.7576493128941815,
2.4429798118156114,
3.3744619610892648
],
[
4.455885584112197,
1.6108617093310136,
2.781499253943015
],
[
2.2535049973843946,
0.8146719310201864,
1.0242949936385908
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Co",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.479952,
-0.07032095,
-0.00182006
],
[
-0.07032095,
5.6490483,
-0.00065797
],
[
-0.00182012,
-0.000658,
5.290712
]
] | -26.803725 | -26.803724 |
[
-0.002,
0.003,
0,
0
] |
[
[
0.00037349,
0.00013502,
0.0035554
],
[
-0.00298518,
-0.00107918,
0.00419753
],
[
0.00052834,
0.000191,
-0.00773329
],
[
0.00208335,
0.00075316,
-0.00001965
]
] | 0.000961 |
[
8.283,
8.277,
10.64,
12.16
] | 5.252844 |
pbe
| true |
7d7856979a3dc3952df9f793216f5870_8_Co2Mo1Pb1
| 8 |
[
"K",
"W",
"Zn"
] | 4 |
A2BC
|
K2WZn
|
K2 Zn W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.90006204,
0,
0
],
[
0,
4.13634949,
0
],
[
0,
0,
10.3766036
]
] |
agm004275262
|
[
[
0,
0,
9.490836171028873
],
[
1.45003102,
2.068174745,
3.4004010666258595
],
[
0,
0,
6.108357470374896
],
[
1.45003102,
2.068174745,
6.941914291970372
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"K",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.7244575,
0,
0
],
[
0,
1.6793561,
0
],
[
0,
0,
1.8230426
]
] | -12.775709 | -12.775709 |
[
0.005,
0.007,
0.488,
0.002
] |
[
[
0,
0,
0.00029055
],
[
0,
0,
0.0070572
],
[
0,
0,
0.00072718
],
[
0,
0,
-0.00807493
]
] | 0.71224 |
[
7.588,
7.589,
9.853,
10.869
] | 3.190526 |
pbe
| true |
ac91cb4c29638922faab038c39183de6_25_K2Zn1W1
| 25 |
[
"Sc",
"Se",
"Te"
] | 4 |
A2BC
|
Sc2SeTe
|
Sc2 Te Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.61602964,
0.00280185,
-0.03496603
],
[
4.40685797,
3.48129281,
-0.03496603
],
[
0.03175876,
0.01103979,
4.69562157
]
] |
agm004275264
|
[
[
9.788385312507867,
3.4025784115668416,
0.5167604380761158
],
[
7.776598038357126,
2.703253272196886,
2.8816371529825116
],
[
5.005494924168861,
1.7399794195764864,
2.8996818004574165
],
[
2.5343788899661446,
0.8809852316597855,
0.5705228134839566
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Sc",
"Sc",
"Se",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.9825814,
-0.14110737,
-0.01328595
],
[
-0.14110737,
2.3394618,
-0.00461838
],
[
-0.0132859,
-0.00461836,
1.9227101
]
] | -23.846143 | -23.846144 |
[
0.578,
0.548,
-0.018,
-0.017
] |
[
[
-0.00023021,
-0.00008002,
0.00254308
],
[
0.00190546,
0.00066237,
-0.00117124
],
[
-0.00279956,
-0.00097316,
-0.00095187
],
[
0.0011243,
0.00039082,
-0.00041997
]
] | 1.600143 |
[
9.372,
9.393,
3.848,
3.524
] | 1.60652 |
pbe
| true |
0bb56355074f8e7d46e47d2efe08560b_38_Sc2Te1Se1
| 8 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.26583487,
0,
0
],
[
0,
3.26583487,
0
],
[
0,
0,
9.67816756
]
] |
agm004275265
|
[
[
1.632917435,
1.632917435,
6.60235948339569
],
[
0,
0,
9.571364529018323
],
[
1.632917435,
1.632917435,
3.20362986154777
],
[
0,
0,
4.8180651228198945
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"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"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.8470639,
0,
0
],
[
0,
1.8470639,
0
],
[
0,
0,
1.5680156
]
] | -22.20413 | -22.20413 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00214471
],
[
0,
0,
-0.00275822
],
[
0,
0,
0.00581219
],
[
0,
0,
-0.00090925
]
] | 0.000005 |
[
2.395,
3.24,
3.386,
10.03
] | 3.312423 |
pbe
| true |
a55bebe2a71a530d727fcd564a70e690_99_Sb1Te2W1
| 99 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
12.79842361,
-0.01452447,
-0.00846758
],
[
12.42550997,
3.06701155,
-0.00846758
],
[
12.42550997,
1.50367938,
2.67312175
]
] |
agm004275266
|
[
[
18.824721775,
2.27808323,
1.328093295
],
[
34.9303020952769,
4.2271081811026745,
2.464349835261334
],
[
2.719141454723101,
0.3290582788973252,
0.1918367547386658
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"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"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.8468993,
0.06273551,
0.036574
],
[
0.06273551,
1.3360825,
0.00442602
],
[
0.036574,
0.00442602,
1.3310708
]
] | -19.908049 | -19.908049 |
[
0.224,
0.022,
0.022,
0.399
] |
[
[
0,
0,
0
],
[
-0.00514739,
-0.00062291,
-0.00036315
],
[
0.00514739,
0.00062291,
0.00036315
],
[
0,
0,
0
]
] | 1.183759 |
[
2.358,
3.351,
3.351,
9.765
] | 5.523538 |
pbe
| true |
07578169706578050a684a52a0f40406_166_Sb1Te2W1
| 166 |
[
"Ir",
"K",
"Os"
] | 3 |
ABC
|
IrKOs
|
K Ir Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.93642345,
0,
0
],
[
-2.46821173,
4.27506811,
0
],
[
0,
0,
2.6099402
]
] |
agm004275267
|
[
[
0,
0,
2.175082690730222
],
[
2.468211748015451,
1.4250226890831064,
0.869473833965674
],
[
-2.8015450687723114e-8,
2.850045420916894,
2.175323901403506
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"K",
"Os"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.3207107,
0,
0
],
[
0,
5.3207107,
0
],
[
0,
0,
6.4517503
]
] | -16.954554 | -16.954554 |
[
0.473,
0.006,
0.237
] |
[
[
0,
0,
-0.00051903
],
[
0,
0,
0.00186859
],
[
0,
0,
-0.00134956
]
] | 0.771714 |
[
8.044,
7.739,
12.372
] | 5.016003 |
pbe
| true |
665f37dc86f2352a4598c9ea6d067411_187_K1Ir1Os1
| 156 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.22231238,
0,
0
],
[
0,
4.22166639,
0
],
[
0,
0,
6.27742703
]
] |
agm004275268
|
[
[
0,
2.110833195,
3.138713515
],
[
2.11115619,
0,
3.138713515
],
[
0,
0,
0
],
[
2.11115619,
2.110833195,
0
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"In",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.879876,
0,
0
],
[
0,
2.930761,
0
],
[
0,
0,
2.7869475
]
] | -13.502342 | -13.502342 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
8.102,
3.822,
11.374,
11.374
] | 2.463891 |
pbe
| true |
7f5cf8642b822a4d4a9b5e89e86d719d_123_Ca1In2Se1
| 47 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.80599469,
0,
0
],
[
0,
2.80598827,
0
],
[
0,
0,
7.83368658
]
] |
agm004275270
|
[
[
0,
0,
7.766620039082646
],
[
1.402997345,
1.402994135,
2.1308323912336964
],
[
0,
0,
4.144854096756442
],
[
1.402997345,
1.402994135,
5.541909922927217
]
] |
[{"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
] |
[
[
7.2146573,
0,
0
],
[
0,
7.214624,
0
],
[
0,
0,
7.5764685
]
] | -23.330461 | -23.330462 |
[
-0.006,
0.007,
1.24,
-0.269
] |
[
[
0,
0,
-0.00000348
],
[
0,
0,
0.00650265
],
[
0,
0,
-0.00653827
],
[
0,
0,
0.0000391
]
] | 0.982844 |
[
9.531,
9.539,
12.859,
11.441
] | 3.608039 |
pbe
| true |
9d2d4f5816cd16c18676dc723deb0dde_99_Fe1Tc1Ag2
| 99 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.74590644,
0.00190068,
-0.01698845
],
[
4.00590092,
2.54487512,
-0.01698845
],
[
0.60124479,
0.17496222,
5.14608755
]
] |
agm004275271
|
[
[
9.345426913362559,
2.719519076274396,
5.09678662991455
],
[
7.039232427034494,
2.0484165191192307,
3.8518214525601056
],
[
4.659271097089261,
1.3558478118087716,
2.4304811559496726
],
[
2.338699943526135,
0.6805616445472236,
1.401187438036547
]
] |
[{"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
] |
[
[
6.5245667,
-0.08232163,
0.01005443
],
[
-0.08232163,
6.7835035,
0.00292584
],
[
0.01005428,
0.00292579,
6.784802
]
] | -22.51593 | -22.51593 |
[
0.002,
0.01,
2.664,
0.028
] |
[
[
-0.00091845,
-0.00026727,
0.00145634
],
[
0.00016344,
0.00004756,
-0.00158561
],
[
0.00263769,
0.00076757,
0.00191474
],
[
-0.00188268,
-0.00054786,
-0.00178548
]
] | 2.689169 |
[
9.601,
9.6,
12.55,
11.287
] | 3.87185 |
pbe
| true |
8ffee5b6b6d4b8da7705867681cb1fc8_8_Fe1Tc1Ag2
| 8 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.39864271,
0,
0
],
[
0,
4.41113074,
0
],
[
0,
0,
5.85304703
]
] |
agm004275273
|
[
[
2.199321355,
2.20556537,
4.3897852725
],
[
2.199321355,
2.20556537,
1.4632617575
],
[
0,
0,
0.0389077204186329
],
[
0,
0,
2.887615794581367
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"In",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.1269524,
0,
0
],
[
0,
2.686324,
0
],
[
0,
0,
2.973215
]
] | -12.528033 | -12.528033 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00522016
],
[
0,
0,
0.00522016
]
] | -0.000006 |
[
8.134,
3.771,
11.333,
11.333
] | 1.786005 |
pbe
| true |
7f5cf8642b822a4d4a9b5e89e86d719d_47_Ca1In2Se1
| 47 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
Ba2IrLi
|
Ba2 Li Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.36784427,
0,
0
],
[
0,
5.36784427,
0
],
[
0,
0,
4.20699655
]
] |
agm004275274
|
[
[
0,
0,
0
],
[
2.683922135,
2.683922135,
0
],
[
2.683922135,
0,
2.103498275
],
[
0,
2.683922135,
2.103498275
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ba",
"Ir",
"Li"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.4848043,
0,
0
],
[
0,
0.4848043,
0
],
[
0,
0,
0.4300329
]
] | -14.083487 | -14.083488 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 |
[
8.011,
8.011,
7.984,
2.223
] | 2.302553 |
pbe
| true |
a4e5ac124c8e934b425f846ddc033e2a_123_Ba2Li1Ir1
| 123 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.43789917,
-0.12940856,
-0.07653222
],
[
7.79597096,
3.23074692,
-0.07653222
],
[
7.79597096,
1.4893518,
2.86799827
]
] |
agm004275276
|
[
[
11.56435838127998,
2.2092691345240825,
1.3065616070447788
],
[
18.40116055931915,
3.5153801640161624,
2.078995575819569
],
[
0.40628549942281855,
0.07761727750780639,
0.0459028523280782
],
[
5.672957194978051,
1.0837686639519488,
0.6409407098075744
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.7509811,
0.13685833,
0.08093801
],
[
0.13685833,
-1.4412167,
0.0154625
],
[
0.08093801,
0.0154625,
-1.4582177
]
] | -17.12431 | -17.12431 |
[
2.953,
0.697,
-0.012,
-0.017
] |
[
[
0.0011918,
0.00022768,
0.00013465
],
[
0.00783258,
0.00149635,
0.00088494
],
[
-0.0036669,
-0.00070053,
-0.00041429
],
[
-0.00535748,
-0.0010235,
-0.0006053
]
] | 3.573546 |
[
12.563,
14.527,
11.233,
11.236
] | 2.269766 |
pbe
| true |
4c8d24882bd97e3ece5b4f07222ec565_160_Tl2Fe1Ni1
| 160 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.95139218,
0,
0
],
[
0,
3.89511213,
0.00212018
],
[
0,
1.95468639,
5.01868843
]
] |
agm004275277
|
[
[
0,
3.651663438577107,
2.4798256485199177
],
[
1.97569609,
3.6605104980015044,
3.7865560515428918
],
[
0,
5.602095381703599,
4.635819174838204
],
[
1.97569609,
1.7102269621709258,
1.6498205999121027
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.5404985,
0,
0
],
[
0,
-1.6286488,
-0.05032088
],
[
0,
-0.0503212,
-1.8210735
]
] | -17.18266 | -17.182661 |
[
2.676,
0.461,
-0.042,
-0.04
] |
[
[
0,
0.00061382,
0.0038735
],
[
0,
-0.0047551,
-0.00812836
],
[
0,
0.0003057,
0.00200222
],
[
0,
0.00383558,
0.00225264
]
] | 2.970559 |
[
12.611,
14.515,
11.26,
11.268
] | 4.760846 |
pbe
| true |
522921810e3c40679e0a6f5fd9cbab0c_6_Tl2Fe1Ni1
| 6 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.08125776,
0,
0
],
[
0,
5.78199145,
-0.04382751
],
[
0,
3.72534339,
4.12744596
]
] |
agm004275278
|
[
[
1.54062888,
4.753667419999999,
2.041809225
],
[
0,
1.862671695,
2.06372298
],
[
0,
0,
0
],
[
1.54062888,
2.890995725,
-0.021913755
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.385614,
0,
0
],
[
0,
-1.3532254,
-0.17443791
],
[
0,
-0.1744376,
-1.2327948
]
] | -16.65118 | -16.65118 |
[
2.633,
-0.147,
-0.062,
-0.024
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.337435 |
[
12.526,
14.455,
11.37,
11.343
] | 3.02576 |
pbe
| true |
f21e3bdfe53c94854b76c6b0cd9101cc_10_Tl2Fe1Ni1
| 10 |
[
"Co",
"Mo",
"Pb"
] | 3 |
ABC
|
CoMoPb
|
Co Mo Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.03977536,
-0.00500002,
0
],
[
4.5219195,
4.00389254,
0
],
[
-5.28084569,
-1.9994456,
2.14331463
]
] |
agm004275279
|
[
[
10.330538649019479,
3.911371638617374,
0
],
[
-1.4571436531463342,
-0.5517069863999773,
2.14331463
],
[
1.6883033441268562,
0.6392291877826026,
2.14331463
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.0683064,
-0.12096587,
0.00000519
],
[
-0.12096587,
6.3419952,
0.00000196
],
[
0.00000519,
0.00000196,
6.387825
]
] | -20.062222 | -20.062222 |
[
0,
0,
0
] |
[
[
0.01366056,
0.00517219,
0
],
[
-0.01276417,
-0.0048328,
0
],
[
-0.00089639,
-0.00033939,
0
]
] | -0.000524 |
[
8.265,
10.548,
12.122
] | 4.01881 |
pbe
| true |
24ab28759af5376d6ce8685f68581ea2_107_Co1Mo1Pb1
| 107 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.24378119,
0.0707577,
0.06490949
],
[
5.45819774,
3.03280194,
0.06490949
],
[
1.58999531,
0.42169323,
4.16226771
]
] |
agm004275280
|
[
[
7.214544343194178,
1.913417276473137,
1.913468022815261
],
[
3.0741532061559824,
0.8153166127303854,
1.177132419410163
],
[
11.384291192308405,
3.0193035627938123,
0.25405939654308374
],
[
9.9669514472216,
2.6434014661840015,
3.2232892165559797
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.3296474,
-0.06736975,
-0.01396403
],
[
-0.06736975,
-1.0934972,
-0.00370349
],
[
-0.01396408,
-0.00370351,
-1.3131237
]
] | -17.158108 | -17.158108 |
[
2.819,
0.337,
-0.059,
-0.021
] |
[
[
-0.00201188,
-0.00053358,
-0.00184183
],
[
0.00268602,
0.00071238,
0.00493606
],
[
0.00158358,
0.00041999,
-0.0036947
],
[
-0.00225772,
-0.00059879,
0.00060047
]
] | 3.011965 |
[
12.524,
14.513,
11.293,
11.299
] | 3.588588 |
pbe
| true |
88e8c5f8a15b5856a1ff46dfa96f23f0_8_Tl2Fe1Ni1
| 8 |
[
"K",
"W",
"Zn"
] | 4 |
A2BC
|
K2WZn
|
K2 Zn W
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.60314041,
0,
0
],
[
0,
6.60314041,
0
],
[
0,
0,
2.75033537
]
] |
agm004275282
|
[
[
0,
0,
0
],
[
3.301570205,
3.301570205,
0
],
[
3.301570205,
0,
1.375167685
],
[
0,
3.301570205,
1.375167685
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"K",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.9113575,
0,
0
],
[
0,
1.9113575,
0
],
[
0,
0,
2.0515053
]
] | -10.855211 | -10.855211 |
[
0.021,
0.021,
1.382,
-0.006
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.098999 |
[
7.609,
7.609,
9.831,
10.648
] | 3.8544 |
pbe
| true |
c1d7536d5e00230a701d7e8db8a2996c_123_K2Zn1W1
| 123 |
[
"Os",
"Sb",
"Tl"
] | 3 |
ABC
|
OsSbTl
|
Tl Sb Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.38037593,
0,
0
],
[
-1.69018796,
2.92749143,
0
],
[
0,
0,
6.81849533
]
] |
agm004275283
|
[
[
0,
0,
0.1348056755863447
],
[
1.6901879835685463,
0.9758304669083618,
1.9133164281060575
],
[
-1.3568546438332618e-8,
1.9516609630916382,
4.770373226307599
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Os",
"Sb",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.2372804,
0,
0
],
[
0,
5.2372804,
0
],
[
0,
0,
5.2779727
]
] | -16.09547 | -16.09547 |
[
0,
0,
0
] |
[
[
0,
0,
-0.01149112
],
[
0,
0,
0.01036263
],
[
0,
0,
0.00112849
]
] | 0.000143 |
[
12.448,
2.447,
11.263
] | 1.71116 |
pbe
| true |
c853a1934c9c3e3c281099d8f1cf4ca7_156_Tl1Sb1Os1
| 156 |
[
"Ag",
"B"
] | 3 |
A2B
|
AgB2
|
Ag B2
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.03088582,
0,
0
],
[
-1.51544291,
2.62482412,
0
],
[
0,
0,
4.0358059
]
] |
agm004275284
|
[
[
1.5154429251544295,
0.8749413645839196,
2.01790295
],
[
-1.5154429162719607e-8,
1.7498827554160805,
2.01790295
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "B", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["B"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"B",
"B",
"Ag"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
1.8689114,
0,
0
],
[
0,
1.8689114,
0
],
[
0,
0,
2.2112021
]
] | -14.58485 | -14.58485 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000021 |
[
1.864,
1.864,
9.468
] | 1.500865 |
pbe
| true |
0661849088cc19a04a98283ba1896653_191_Ag1B2
| 191 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.79367007,
0.0051718,
-1e-8
],
[
2.00769601,
5.43468457,
-1e-8
],
[
-3.90068152,
-2.71992712,
3.30957999
]
] |
agm004275285
|
[
[
2.896835795,
0.0025864325000000132,
1.654789985
],
[
3.90068304,
2.719928185,
-1e-8
],
[
0,
0,
0
],
[
1.0038487650000003,
2.7173428175000005,
1.654789985
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"In",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.7478936,
0.32082736,
0.00000151
],
[
0.32082736,
3.5115025,
0.00000105
],
[
0.00000151,
0.00000105,
3.2877965
]
] | -13.095275 | -13.095275 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
8.138,
3.757,
11.347,
11.349
] | 2.046211 |
pbe
| true |
536b858bd9fd30d6ec7b19f23ead4d4e_119_Ca1In2Se1
| 119 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.58962237,
-0.00854039,
-0.00504634
],
[
8.00326214,
3.11921151,
-0.00504634
],
[
8.00326214,
1.50037303,
2.73466391
]
] |
agm004275286
|
[
[
6.1490366625,
1.1527610375,
0.6811428075
],
[
18.4471099875,
3.4582831124999998,
2.0434284225
],
[
0.07847154627216,
0.014711075256159998,
0.008692472052192
],
[
12.21960177872784,
2.29081099974384,
1.353593142947808
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.6275107,
-0.06175915,
-0.03649221
],
[
-0.06175915,
-1.3096542,
-0.0068412
],
[
-0.03649221,
-0.0068412,
-1.3021185
]
] | -16.628748 | -16.628748 |
[
2.638,
-0.114,
-0.046,
-0.046
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00251151,
-0.00047083,
-0.00027821
],
[
0.00251151,
0.00047083,
0.00027821
]
] | 2.331473 |
[
12.49,
14.475,
11.356,
11.356
] | 2.813466 |
pbe
| true |
c47fd0a29d7c3dde5e43fe1dfdc1d5d7_166_Tl2Fe1Ni1
| 166 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.38701747,
-0.00860318,
0.00731813
],
[
1.72027114,
5.104968,
-0.00731811
],
[
-2.6913602,
-3.75070244,
2.77648992
]
] |
agm004275287
|
[
[
3.1246507875000002,
-0.6055616049999999,
1.39190403
],
[
1.2912776225,
1.9512239850000002,
1.38458591
],
[
-2.617139851139062,
-3.697481866639463,
2.776489920208857
],
[
3.4794239561390614,
2.494961836639463,
9.791142999743336e-9
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.4773263,
0.00680655,
0.07236708
],
[
0.00680655,
-1.4819381,
-0.10092412
],
[
0.07236708,
-0.10092412,
-1.618454
]
] | -16.459613 | -16.459614 |
[
2.872,
0.219,
-0.029,
-0.029
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00329282,
-0.00236115,
0
],
[
0.00329282,
0.00236115,
0
]
] | 2.98556 |
[
12.437,
14.468,
11.351,
11.351
] | 3.480758 |
pbe
| true |
88e8c5f8a15b5856a1ff46dfa96f23f0_71_Tl2Fe1Ni1
| 71 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.34498371,
0.0273982,
0.06297934
],
[
-2.94849685,
3.56030799,
0.0193487
],
[
1.44798768,
1.1747151,
2.70027465
]
] |
agm004275288
|
[
[
-0.7502545850000001,
2.367511545,
1.359811675
],
[
2.1982434299999998,
1.793853095,
0.041164019999999996
],
[
0,
0,
0
],
[
4.396485695,
0.60105665,
1.381626995
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.7739731,
-0.04051925,
-0.09313887
],
[
-0.04052149,
-1.4032555,
0.06718604
],
[
-0.09314401,
0.06718604,
-1.2780464
]
] | -16.899376 | -16.899376 |
[
2.525,
-0.023,
-0.039,
-0.039
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.387285 |
[
12.576,
14.49,
11.34,
11.34
] | 3.240259 |
pbe
| true |
88e8c5f8a15b5856a1ff46dfa96f23f0_123_Tl2Fe1Ni1
| 12 |
[
"Ag",
"P",
"Pt"
] | 3 |
ABC
|
AgPPt
|
Ag P Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.23981748,
-0.00459267,
0.00511316
],
[
4.20798547,
3.12242805,
0.00832448
],
[
1.0318323,
0.33761317,
3.10874294
]
] |
agm004275289
|
[
[
9.404611851985374,
3.1035671684093913,
0.029322870611812
],
[
7.003191044021376,
2.3102560052035583,
0.912540132594688
],
[
3.51963530399325,
1.15946075638705,
2.1937552167935
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.19481,
0.0537019,
-0.05380128
],
[
0.05371103,
5.9969125,
-0.07552575
],
[
-0.05379309,
-0.07551969,
6.009173
]
] | -14.525759 | -14.525759 |
[
0,
0,
0
] |
[
[
0.00172271,
0.0005479,
-0.00065264
],
[
-0.00055155,
-0.000173,
0.00021112
],
[
-0.00117116,
-0.0003749,
0.00044152
]
] | -0 |
[
9.462,
2.372,
8.816
] | 0.419626 |
pbe
| true |
0cc71ac9e10198ee7a80ef940be20666_107_Ag1P1Pt1
| 42 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMoPb2
|
Co Mo Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.38830318,
0,
0
],
[
0,
3.3915603,
0.10045667
],
[
0,
3.05155288,
6.65655089
]
] |
agm004275292
|
[
[
1.69415159,
1.610778295,
1.68925189
],
[
1.69415159,
4.832334885,
5.06775567
],
[
0,
3.4110775510574136,
0.15181722150424448
],
[
0,
3.2020393389425865,
3.3271432284957556
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.4513397,
0,
0
],
[
0,
6.6713347,
0.12636995
],
[
0,
0.12636983,
6.5304723
]
] | -22.270584 | -22.270584 |
[
0.822,
0.085,
-0.014,
-0.014
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00336149,
0.00369796
],
[
0,
0.00336149,
-0.00369796
]
] | 0.844757 |
[
8.018,
10.49,
12.121,
12.121
] | 5.640072 |
pbe
| true |
77cc1d35f1a3808c39919e2aa8e3f7d9_10_Co1Mo1Pb2
| 10 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.01925,
0,
0
],
[
0,
4.02072239,
0
],
[
0,
0,
7.48349454
]
] |
agm004275293
|
[
[
2.009625,
2.010361195,
4.980583814557841
],
[
0,
0,
4.658617163371533
],
[
0,
0,
0.035313488210079
],
[
2.009625,
2.010361195,
1.5507271941906564
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"In",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.664427,
0,
0
],
[
0,
2.5293095,
0
],
[
0,
0,
2.6687388
]
] | -13.885577 | -13.885576 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00182622
],
[
0,
0,
0.00280934
],
[
0,
0,
-0.0017806
],
[
0,
0,
-0.00285496
]
] | 0.000001 |
[
8.148,
3.896,
11.312,
11.298
] | 1.000245 |
pbe
| true |
4ae19a66007c4ad92a632b97fc0cb304_99_Ca1In2Se1
| 25 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.19502822,
0,
0
],
[
0,
3.19488985,
0
],
[
0,
0,
6.92356376
]
] |
agm004275294
|
[
[
1.59751411,
1.597444925,
1.73089094
],
[
1.59751411,
1.597444925,
5.19267282
],
[
0,
0,
6.851549350084925
],
[
0,
0,
3.533796289915076
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.395787,
0,
0
],
[
0,
-1.3755695,
0
],
[
0,
0,
-1.5950406
]
] | -16.876352 | -16.876352 |
[
2.678,
0.074,
-0.025,
-0.025
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00114789
],
[
0,
0,
-0.00114789
]
] | 2.682042 |
[
12.524,
14.505,
11.337,
11.337
] | 2.869065 |
pbe
| true |
79cf1ff71b334b3d101152cfc195963d_123_Tl2Fe1Ni1
| 47 |
[
"Ir",
"K",
"Os"
] | 4 |
A2BC
|
IrK2Os
|
K2 Ir Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.81828439,
0,
0
],
[
0,
3.81828439,
0
],
[
0,
0,
5.56210653
]
] |
agm004275295
|
[
[
0,
1.909142195,
2.781053265
],
[
0,
0,
0
],
[
1.909142195,
1.909142195,
0
],
[
1.909142195,
0,
2.781053265
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"K",
"K",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.610998,
0,
0
],
[
0,
4.610998,
0
],
[
0,
0,
4.316506
]
] | -17.608538 | -17.608538 |
[
0,
0,
0,
-0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00064 |
[
8.041,
7.69,
7.69,
12.324
] | 2.986276 |
pbe
| true |
10e374913bb006e9cd0c1631be3d0948_123_K2Ir1Os1
| 123 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.52165954,
-0.02637579,
3e-8
],
[
2.78238294,
4.7694617,
3e-8
],
[
-4.15201825,
-2.37154125,
2.76151355
]
] |
agm004275296
|
[
[
4.15202124,
2.371542955,
3e-8
],
[
2.7608312649999998,
-0.013187042500000024,
1.380756805
],
[
0,
0,
0
],
[
1.3911929650000001,
2.3847317025,
1.380756805
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.1244866,
0.07436462,
-0.00000137
],
[
0.07436462,
-1.2122064,
-7.8e-7
],
[
-0.00000137,
-7.8e-7,
-1.2546873
]
] | -16.60923 | -16.60923 |
[
2.613,
-0.107,
-0.071,
-0.039
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.320189 |
[
12.522,
14.457,
11.363,
11.327
] | 4.242952 |
pbe
| true |
522921810e3c40679e0a6f5fd9cbab0c_119_Tl2Fe1Ni1
| 119 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.25739478,
-0.00029759,
-0.00085021
],
[
-2.11094011,
6.43694948,
0.01457579
],
[
0.03551604,
1.41394216,
4.03950687
]
] |
agm004275297
|
[
[
1.0732273350000001,
3.218325945,
0.00686279
],
[
-1.037712035,
3.92544582,
2.0270413300000003
],
[
0,
0,
0
],
[
2.14645541,
0.706822285,
2.01932833
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"In",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.3802466,
0.01683886,
0.04810827
],
[
0.01683908,
3.1398647,
-0.04717348
],
[
0.04810889,
-0.04717348,
3.0216057
]
] | -13.797534 | -13.797534 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
8.112,
3.824,
11.376,
11.376
] | 1.347195 |
pbe
| true |
7f5cf8642b822a4d4a9b5e89e86d719d_12_Ca1In2Se1
| 12 |
[
"Co",
"Mo",
"Pb"
] | 4 |
A2BC
|
CoMoPb2
|
Co Mo Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.45914996,
-0.00808249,
0.0142246
],
[
-1.69174029,
5.19041408,
0.0142246
],
[
0.7513788,
1.03357332,
2.83710735
]
] |
agm004275298
|
[
[
3.1052643800000004,
0.5127454149999999,
1.425665975
],
[
-0.470180745,
3.1119937,
1.425665975
],
[
0,
0,
0
],
[
1.883704835,
2.591165795,
0.0142246
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}]
|
[
"Co",
"Mo",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.388906,
-0.00281892,
0.03087007
],
[
-0.00281892,
6.3870773,
0.04246391
],
[
0.03086988,
0.04246365,
6.3143377
]
] | -21.913718 | -21.91372 |
[
1.154,
-0.087,
-0.008,
-0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.979228 |
[
7.926,
10.425,
12.135,
12.135
] | 5.227999 |
pbe
| true |
de5bfd1f7b60dcc61c417c55c4a69850_12_Co1Mo1Pb2
| 12 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.15568581,
0,
0
],
[
0,
3.15568581,
0
],
[
0,
0,
8.1525496
]
] |
agm004275299
|
[
[
0,
0,
4.605691424913488
],
[
1.577842905,
1.577842905,
5.592860828838608
],
[
0,
0,
7.650811207080497
],
[
1.577842905,
1.577842905,
2.532010457641912
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.1125921,
0,
0
],
[
0,
-1.1125921,
0
],
[
0,
0,
-1.1604918
]
] | -17.54894 | -17.548939 |
[
2.94,
0.699,
-0.003,
0.007
] |
[
[
0,
0,
-0.0018645
],
[
0,
0,
0.00011845
],
[
0,
0,
0.00307467
],
[
0,
0,
-0.00132862
]
] | 3.634404 |
[
12.553,
14.489,
11.241,
11.252
] | 3.274614 |
pbe
| true |
88e8c5f8a15b5856a1ff46dfa96f23f0_99_Tl2Fe1Ni1
| 99 |
[
"Br",
"Cl",
"Ru"
] | 4 |
A2BC
|
Br2ClRu
|
Ru Br2 Cl
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.41022143,
0,
0
],
[
0,
4.38120876,
0
],
[
0,
0,
6.8711761
]
] |
agm004275300
|
[
[
0,
2.19060438,
3.43558805
],
[
0,
0,
0
],
[
1.705110715,
2.19060438,
0
],
[
1.705110715,
0,
3.43558805
]
] |
[{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Ru",
"Br",
"Br",
"Cl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.087559,
0,
0
],
[
0,
-2.9776864,
0
],
[
0,
0,
1.6265267
]
] | -11.25313 | -11.25313 |
[
2.733,
0.01,
0.025,
0.107
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.171533 |
[
12.139,
4.76,
4.752,
5.05
] | 4.196529 |
pbe
| true |
91a1e77eaeb0caa1f563727ceb06b275_47_Ru1Br2Cl1
| 47 |
[
"K",
"W",
"Zn"
] | 3 |
ABC
|
KWZn
|
K Zn W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.95719588,
0,
0
],
[
2.47859794,
4.29305756,
0
],
[
2.47859794,
1.43101919,
4.04753349
]
] |
agm004275301
|
[
[
0,
0,
0
],
[
4.95719588,
2.862038375,
2.023766745
],
[
2.47859794,
1.4310191875,
1.0118833725
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"K",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.6425267,
0,
0
],
[
0,
1.6425267,
0
],
[
0,
0,
1.6425267
]
] | -9.539744 | -9.539744 |
[
0.039,
2.974,
0.041
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.363889 |
[
7.617,
9.749,
10.702
] | 2.293263 |
pbe
| true |
e095a69a72eb7c092609b7ab312f9892_216_K1Zn1W1
| 216 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.53127362,
-0.01306951,
-0.00052087
],
[
3.44248949,
2.94650259,
-0.00052087
],
[
1.08546644,
0.39932753,
5.5377784
]
] |
agm004275302
|
[
[
6.7944221625,
2.4995704575000004,
4.152552495
],
[
2.2648073875,
0.8331901525000001,
1.384184165
],
[
7.950683430252535,
2.924942396825952,
0.034746374229406
],
[
4.552694454747466,
1.674870988174048,
2.732580215770594
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.0865464,
0.07602868,
-0.00394412
],
[
0.07602868,
-1.2652406,
-0.00145098
],
[
-0.00394507,
-0.00145134,
-1.2967157
]
] | -16.599865 | -16.599865 |
[
2.684,
0.051,
-0.038,
-0.038
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00351421,
-0.00129283,
-0.00219978
],
[
0.00351421,
0.00129283,
0.00219978
]
] | 2.603074 |
[
12.508,
14.461,
11.355,
11.355
] | 3.726504 |
pbe
| true |
88e8c5f8a15b5856a1ff46dfa96f23f0_12_Tl2Fe1Ni1
| 12 |
[
"Fe",
"Ni",
"Tl"
] | 4 |
A2BC
|
FeNiTl2
|
Tl2 Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.75560282,
0,
0
],
[
2.37780141,
4.11847285,
0
],
[
2.37780141,
1.37282428,
3.88293344
]
] |
agm004275303
|
[
[
4.75560282,
2.7456485649999998,
1.94146672
],
[
7.13340423,
4.1184728475,
2.91220008
],
[
0,
0,
0
],
[
2.37780141,
1.3728242824999999,
0.97073336
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}]
|
[
"Fe",
"Ni",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.5333791,
0,
0
],
[
0,
-1.5333791,
0
],
[
0,
0,
-1.5333791
]
] | -16.041746 | -16.041746 |
[
2.768,
0.248,
-0.023,
-0.045
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.851388 |
[
12.456,
14.43,
11.324,
11.353
] | 4.126095 |
pbe
| true |
522921810e3c40679e0a6f5fd9cbab0c_216_Tl2Fe1Ni1
| 216 |
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