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2025-06-27 00:00:00
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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Cu",
"Mg",
"Ru"
] | 4 |
A2BC
|
Cu2MgRu
|
Mg Cu2 Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.92211574,
0,
0
],
[
0,
2.64537873,
0.01790584
],
[
0,
2.60495665,
5.3904044
]
] |
agm004275088
|
[
[
0,
2.6072526869737875,
5.313088288264659
],
[
0,
2.6228716530262126,
2.781471231735342
],
[
1.96105787,
1.312583845,
1.3520775600000001
],
[
1.96105787,
3.9377515350000003,
4.05623268
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Cu",
"Cu",
"Mg",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.706617,
0,
0
],
[
0,
-5.5095468,
0.33684304
],
[
0,
0.33684272,
-4.2696834
]
] | -18.542685 | -18.542685 |
[
0,
0,
0,
0.001
] |
[
[
0,
-0.00708021,
-0.0071833
],
[
0,
0.00708021,
0.0071833
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001562 |
[
15.343,
15.343,
6.356,
12.646
] | 3.438998 |
pbe
| true |
2743a9f7cd3d693451bd4f1b59b93852_47_Mg1Cu2Ru1
| 10 |
[
"Cu",
"Mg",
"Ru"
] | 4 |
A2BC
|
Cu2MgRu
|
Mg Cu2 Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.90568991,
-0.00262862,
-0.00154182
],
[
8.48915444,
2.69176089,
-0.00154182
],
[
8.48915444,
1.31236927,
2.35016296
]
] |
agm004275089
|
[
[
0.0499403284254381,
0.0077204570562605995,
0.0045284313692148
],
[
12.892059066574562,
1.9930303129437394,
1.1690112286307852
],
[
6.4709996975,
1.000375385,
0.58676983
],
[
19.4129990925,
3.001126155,
1.76030949
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Cu",
"Cu",
"Mg",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.8951354,
-0.02039606,
-0.0119633
],
[
-0.02039606,
-4.7663555,
-0.00184945
],
[
-0.0119633,
-0.00184945,
-4.764287
]
] | -18.238431 | -18.238432 |
[
0.009,
0.009,
0,
0.175
] |
[
[
-0.00498496,
-0.00077064,
-0.00045202
],
[
0.00498496,
0.00077064,
0.00045202
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.187652 |
[
15.322,
15.322,
6.393,
12.595
] | 2.73077 |
pbe
| true |
2d734dfec7bc3f80d3aeaa3978c335ec_166_Mg1Cu2Ru1
| 166 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14533216,
0.00057966,
0
],
[
1.1226153,
5.02137215,
0
],
[
-3.13397309,
-2.51097539,
3.21677768
]
] |
agm004275090
|
[
[
3.13397373,
2.510975905,
0
],
[
0,
0,
0
],
[
0.5613079699999999,
2.5106863325000006,
1.60838884
],
[
2.5726664,
0.0002900875000000358,
1.60838884
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.9821932,
0.23000294,
3.4e-7
],
[
0.23000294,
1.8794054,
2.7e-7
],
[
3.4e-7,
2.7e-7,
1.6951255
]
] | -18.561867 | -18.561867 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00016 |
[
2.624,
3.296,
3.323,
11.148
] | 2.973537 |
pbe
| true |
646a7d64144283cc721ae75fc39f8b1d_119_Tc1Te2As1
| 119 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
As2TcTe
|
Tc Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.10275901,
-0.05539631,
-0.03265021
],
[
8.53146897,
3.17448068,
-0.03265021
],
[
8.53146897,
1.50901823,
2.79307315
]
] |
agm004275091
|
[
[
25.66320096280736,
4.539222758990611,
2.6753875459394427
],
[
6.346517530861267,
1.122551191418756,
0.6616241671005939
],
[
20.139568696983613,
3.562220812520282,
2.0995491307023464
],
[
13.264954661033826,
2.346261644508298,
1.382870926702163
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"As",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.2388996,
-0.04586953,
-0.02703519
],
[
-0.04586953,
1.4901168,
-0.0047819
],
[
-0.02703519,
-0.0047819,
1.4954118
]
] | -22.035986 | -22.035986 |
[
0,
0,
0,
0
] |
[
[
-0.00358679,
-0.00063442,
-0.00037392
],
[
-0.00776583,
-0.00137359,
-0.00080959
],
[
0.01204542,
0.00213055,
0.00125573
],
[
-0.0006928,
-0.00012254,
-0.00007222
]
] | 0.000138 |
[
2.619,
2.707,
3.403,
11.385
] | 4.209324 |
pbe
| true |
e2def2edda8fe4d001bd7a42a1361577_160_Tc1Te1As2
| 160 |
[
"Os",
"Se",
"Y"
] | 3 |
ABC
|
OsSeY
|
Y Os Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.46164504,
0,
0
],
[
2.23082252,
3.86389795,
0
],
[
2.23082252,
1.28796598,
3.64291792
]
] |
agm004275093
|
[
[
4.46164504,
2.575931965,
1.82145896
],
[
6.69246756,
3.8638979475,
2.73218844
],
[
0,
0,
0
]
] |
[{"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",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.942272,
0,
0
],
[
0,
3.942272,
0
],
[
0,
0,
3.942272
]
] | -20.857101 | -20.857101 |
[
0.002,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.002818 |
[
12.444,
3.876,
9.278
] | 4.386465 |
pbe
| true |
36937143ec35c340e0a2921deff61c4a_216_Y1Os1Se1
| 216 |
[
"Os",
"Se",
"Y"
] | 3 |
ABC
|
OsSeY
|
Y Os Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.08061563,
-0.00106899,
0.00104234
],
[
2.17636205,
4.59087187,
-0.00104234
],
[
-3.40267613,
-2.65193568,
2.68359641
]
] |
agm004275094
|
[
[
7.037962021047822,
4.451282583183571,
-2.1513387825389248e-20
],
[
1.5709349603305518,
0.49371193158244475,
2.68359641
],
[
-0.9002938813783765,
-1.069260114766016,
2.68359641
]
] |
[{"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",
"Y"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.5436397,
0.3327648,
0.11336148
],
[
0.3327648,
4.227965,
-0.17923652
],
[
0.11336148,
-0.17923652,
3.9508994
]
] | -21.138849 | -21.13885 |
[
0,
0,
0
] |
[
[
0.01026559,
0.00649266,
0
],
[
-0.01260534,
-0.00797247,
0
],
[
0.00233974,
0.00147981,
0
]
] | -0 |
[
12.477,
3.808,
9.261
] | 1.973006 |
pbe
| true |
d4842904551cfb5458c5d396e6206afa_44_Y1Os1Se1
| 44 |
[
"Mg",
"Ru",
"Tc"
] | 4 |
A2BC
|
MgRu2Tc
|
Mg Tc Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.74306829,
0,
0
],
[
0,
2.74306829,
0
],
[
0,
0,
7.9928799
]
] |
agm004275095
|
[
[
1.371534145,
1.371534145,
6.056010233818038
],
[
0,
0,
0.135391552483698
],
[
1.371534145,
1.371534145,
1.9384590503500772
],
[
0,
0,
3.859458933419388
]
] |
[{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Mg",
"Ru",
"Ru",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.2031903,
0,
0
],
[
0,
5.2031903,
0
],
[
0,
0,
5.663167
]
] | -29.788376 | -29.788376 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00112445
],
[
0,
0,
-0.0040028
],
[
0,
0,
0.00778113
],
[
0,
0,
-0.00265388
]
] | -0.000925 |
[
6.371,
12.701,
12.748,
11.355
] | 6.446552 |
pbe
| true |
a09524e94f694079465ba6da6b5dbd6b_99_Mg1Tc1Ru2
| 99 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.65753309,
0.00024376,
0.03080432
],
[
4.84063465,
2.92847007,
0.03080432
],
[
1.87938769,
0.52429994,
4.22418622
]
] |
agm004275096
|
[
[
2.129112290761074,
0.5939665627943042,
4.184380151742417
],
[
5.939053114238926,
1.656840262205696,
2.1827034982575833
],
[
9.283166572499999,
2.5897603275,
3.214346145
],
[
3.0943888575,
0.8632534425,
1.071448715
]
] |
[{"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
] |
[
[
6.893894,
-0.03808146,
0.05653067
],
[
-0.03808146,
7.019776,
0.01577058
],
[
0.05653111,
0.0157707,
7.69306
]
] | -31.946296 | -31.946297 |
[
0,
0,
0,
0
] |
[
[
-0.0042505,
-0.00118578,
-0.02661511
],
[
0.0042505,
0.00118578,
0.02661511
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
12.409,
12.409,
3.93,
9.437
] | 3.85281 |
pbe
| true |
4e97dc445537b83fadf48f863cab6782_12_Y1Os2Se1
| 12 |
[
"K",
"Mn"
] | 4 |
AB
|
KMn
|
K2 Mn2
| 2 |
[
1,
1,
1
] | 3 |
[
[
6.43767704,
0,
0
],
[
0,
6.43767704,
0
],
[
0,
0,
3.34364979
]
] |
agm004275097
|
[
[
1.60941926,
4.8282577799999995,
0
],
[
4.8282577799999995,
1.60941926,
0
],
[
1.60941926,
1.60941926,
1.6719092887206999
],
[
4.8282577799999995,
4.8282577799999995,
1.6717405012793005
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}]
|
[
"K",
"K",
"Mn",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
0.94191945,
0,
0
],
[
0,
0.94191945,
0
],
[
0,
0,
5.6075664
]
] | -15.826883 | -15.826882 |
[
-0.017,
-0.017,
4.179,
4.179
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 8.716571 |
[
7.578,
7.578,
11.286,
11.286
] | 5.414817 |
pbe
| true |
f378e3d91333939af54d8e1c0f012ef4_123_K2Mn2
| 129 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.41977424,
0,
0
],
[
0,
2.83268991,
0.05114121
],
[
0,
1.32751174,
5.7091131
]
] |
agm004275098
|
[
[
2.20988712,
3.1201512375000005,
4.3201907324999995
],
[
0,
3.883081254180981,
5.7278469710227995
],
[
0,
2.357221220819019,
2.9125344939772
],
[
2.20988712,
1.0400504125,
1.4400635775
]
] |
[{"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
] |
[
[
-1.7625821,
0,
0
],
[
0,
-2.0594182,
-0.2861846
],
[
0,
-0.28618482,
-2.368082
]
] | -14.677062 | -14.677062 |
[
0.015,
0.007,
0.007,
0.442
] |
[
[
0,
0,
0
],
[
0,
0.00386996,
-0.00072783
],
[
0,
-0.00386996,
0.00072783
],
[
0,
0,
0
]
] | 0.571396 |
[
15.301,
10.615,
10.615,
9.833
] | 2.489682 |
pbe
| true |
e24477980569ab10d848fe5a5bac00e5_10_Cu1Hg2W1
| 10 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.58718002,
0.00906998,
0.03041539
],
[
-2.70161429,
4.45061364,
-0.01688774
],
[
1.18394606,
0.72672571,
2.43701256
]
] |
agm004275099
|
[
[
1.9427828649999999,
2.22984181,
0.006763825000000001
],
[
0,
0,
0
],
[
3.88556304,
0.367897845,
1.233713975
],
[
-0.7588341150000001,
2.5886696750000002,
1.21006241
]
] |
[{"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
] |
[
[
-2.431614,
-0.01992801,
-0.06682148
],
[
-0.01992084,
-2.4531806,
-0.02304051
],
[
-0.06679742,
-0.02304051,
-2.523577
]
] | -15.013331 | -15.013331 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000179 |
[
15.296,
10.622,
10.622,
9.868
] | 2.251802 |
pbe
| true |
e24477980569ab10d848fe5a5bac00e5_65_Cu1Hg2W1
| 12 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.14200728,
0,
0
],
[
0,
4.80100349,
0
],
[
0,
0,
4.7517855
]
] |
agm004275100
|
[
[
0,
2.400501745,
2.37589275
],
[
0,
0,
0
],
[
1.57100364,
2.400501745,
0
],
[
1.57100364,
0,
2.37589275
]
] |
[{"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
] |
[
[
-3.6497924,
0,
0
],
[
0,
-0.17681734,
0
],
[
0,
0,
-3.2201416
]
] | -14.333916 | -14.333916 |
[
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000946 |
[
15.291,
10.695,
10.532,
9.766
] | 2.950752 |
pbe
| true |
d346d13b3e6b5234152e537fd0cd7968_47_Cu1Hg2W1
| 47 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14323157,
-0.00427728,
0.00132873
],
[
1.99874449,
4.73897349,
-0.00132873
],
[
-3.08076206,
-3.10681808,
2.70359718
]
] |
agm004275101
|
[
[
0.5114795622976724,
-0.7253801345895474,
2.70359718
],
[
1.3210140745942816,
2.0504857318807854,
1.351134225
],
[
3.9346204031634433,
1.5439542666158497,
2.70359718
],
[
2.8455400013643644,
-0.35277353156012525,
1.352462955
]
] |
[{"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
] |
[
[
-2.371258,
-0.00492171,
0.07945256
],
[
-0.00492171,
-2.367097,
-0.11985211
],
[
0.07945256,
-0.11985211,
-2.4580665
]
] | -27.697604 | -27.697605 |
[
0,
0,
0,
0
] |
[
[
0.00171669,
0.00113806,
0
],
[
0.00059057,
0.00039151,
0
],
[
-0.00039249,
-0.00026019,
0
],
[
-0.00191478,
-0.00126938,
0
]
] | -0 |
[
15.335,
10.741,
10,
10.054
] | 1.784154 |
pbe
| true |
10042ed963f7d49d47a611962f3f97dd_44_Cu1Hg1W2
| 44 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.22396976,
0,
0
],
[
2.11198488,
3.65806511,
0
],
[
2.11198488,
1.21935504,
3.44885686
]
] |
agm004275102
|
[
[
4.22396976,
2.438710075,
1.72442843
],
[
2.11198488,
1.2193550375,
0.862214215
],
[
0,
0,
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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.9651723,
0,
0
],
[
0,
6.9651723,
0
],
[
0,
0,
6.9651723
]
] | -18.362025 | -18.362024 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00003 |
[
11.186,
2.811,
9.776
] | 2.998065 |
pbe
| true |
f283ee4635da8458a099058e9a6d6f94_216_Re1As1Au1
| 216 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.99222833,
-0.00021191,
0
],
[
-2.14700996,
4.50696039,
0
],
[
0,
0,
3.24086691
]
] |
agm004275103
|
[
[
0,
0,
0
],
[
1.4226091849999998,
2.25337424,
0
],
[
2.496114165,
-0.000105955,
1.620433455
],
[
-1.07350498,
2.253480195,
1.620433455
]
] |
[{"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
] |
[
[
6.6215987,
0.586062,
0
],
[
0.586062,
7.17991,
0
],
[
0,
0,
6.336267
]
] | -30.527144 | -30.527145 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
12.428,
12.428,
3.748,
9.507
] | 2.808114 |
pbe
| true |
524faab21c710caf0e28b83b6c518cd4_65_Y1Os2Se1
| 65 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.80473487,
-0.00550359,
0
],
[
0.0039549,
2.80473749,
0
],
[
0,
0,
7.8345883
]
] |
agm004275104
|
[
[
0,
0,
7.710194780958516
],
[
0,
0,
4.041687669041484
],
[
1.404344885,
1.39961695,
1.958647075
],
[
1.404344885,
1.39961695,
5.875941225
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.2350473,
0.19225258,
0
],
[
0.19225258,
-5.2363443,
0
],
[
0,
0,
-7.162116
]
] | -20.098087 | -20.098087 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00857229
],
[
0,
0,
-0.00857229
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.337,
15.337,
10.602,
9.986
] | 1.613484 |
pbe
| true |
7e209012985641a1cc1bfa0b94f40c65_123_Cu2Hg1W1
| 65 |
[
"Li",
"Sc",
"W"
] | 3 |
ABC
|
LiScW
|
Li Sc W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.52339506,
0,
0
],
[
2.26169753,
3.91737503,
0
],
[
2.26169753,
1.30579168,
3.6933366
]
] |
agm004275105
|
[
[
0,
0,
0
],
[
4.52339506,
2.611583355,
1.8466683
],
[
6.7850925900000005,
3.9173750325,
2.77000245
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}]
|
[
"Li",
"Sc",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.1634755,
0,
0
],
[
0,
2.1634755,
0
],
[
0,
0,
2.1634755
]
] | -16.75628 | -16.75628 |
[
-0.029,
0.305,
1.688
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.412687 |
[
2.343,
9.522,
10.05
] | 3.431495 |
pbe
| true |
ae9ceb6d52e37d49549ed4006c26edb5_216_Li1Sc1W1
| 216 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.61355005,
-0.32394223,
-1.6e-7
],
[
1.52215002,
5.41294208,
-1.6e-7
],
[
-3.56784788,
-2.54449839,
3.52319152
]
] |
agm004275106
|
[
[
0,
0,
0
],
[
3.5678500349999998,
2.5444999249999998,
-1.6e-7
],
[
2.8067761024999998,
-0.16197034750000028,
1.7615956000000002
],
[
0.7610760875,
2.7064718075,
1.7615956000000002
]
] |
[{"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
] |
[
[
1.7897428,
-0.06035166,
0.00000109
],
[
-0.06035166,
1.8313255,
7.8e-7
],
[
0.00000109,
7.8e-7,
1.8743712
]
] | -13.233117 | -13.233117 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.133,
8.133,
3.761,
11.454
] | 1.88127 |
pbe
| true |
774ec80d9868d2f646cd37b1534fd615_139_Ca2In1Se1
| 139 |
[
"Hg",
"Pt",
"Se"
] | 4 |
A2BC
|
HgPt2Se
|
Hg Pt2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.33999971,
0.0271027,
-1e-8
],
[
2.33721753,
4.80143163,
-1e-8
],
[
-3.83860605,
-2.41426555,
2.82006318
]
] |
agm004275107
|
[
[
2.6700011399999997,
0.01355215749999994,
1.41003158
],
[
0,
0,
0
],
[
1.1686100500000003,
2.4007166225,
1.41003158
],
[
3.83860862,
2.414267165,
-1e-8
]
] |
[{"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": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Hg",
"Pt",
"Pt",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.790709,
0.14040424,
0.00000416
],
[
0.14040424,
4.655777,
0.00000262
],
[
0.00000416,
0.00000262,
4.5674863
]
] | -14.809829 | -14.80983 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000013 |
[
10.528,
8.587,
8.607,
3.629
] | 3.338964 |
pbe
| true |
d382d971c9ae9e3c478a8bca75b62555_119_Hg1Pt2Se1
| 119 |
[
"Cu",
"Hg",
"W"
] | 3 |
ABC
|
CuHgW
|
Cu Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.3461878,
0,
0
],
[
2.1730939,
3.76390905,
0
],
[
2.1730939,
1.25463635,
3.54864748
]
] |
agm004275108
|
[
[
4.3461878,
2.5092727,
1.77432374
],
[
6.5192817000000005,
3.76390905,
2.66148561
],
[
0,
0,
0
]
] |
[{"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
] |
[
[
-3.265631,
0,
0
],
[
0,
-3.265631,
0
],
[
0,
0,
-3.265631
]
] | -12.967565 | -12.967566 |
[
0.011,
0.037,
0.772
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.935289 |
[
15.298,
10.854,
9.801
] | 4.184405 |
pbe
| true |
6ebd9baf68426b463316982733c03b0f_216_Cu1Hg1W1
| 216 |
[
"Cu",
"Hg",
"W"
] | 3 |
ABC
|
CuHgW
|
Cu Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49024356,
0,
0
],
[
-2.24512178,
3.88866499,
0
],
[
0,
0,
2.81095903
]
] |
agm004275109
|
[
[
0,
0,
0.4638351970470977
],
[
2.2451218024512176,
1.2962216503711166,
0.47169837707048756
],
[
-2.2451217968152323e-8,
2.5924433396288835,
1.875425483992005
]
] |
[{"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
] |
[
[
-3.567348,
0,
0
],
[
0,
-3.567348,
0
],
[
0,
0,
-3.9338996
]
] | -14.849285 | -14.849285 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00831268
],
[
0,
0,
0.00282425
],
[
0,
0,
0.00548843
]
] | -0.000263 |
[
15.318,
10.742,
9.838
] | 3.463505 |
pbe
| true |
416a50ef6c8fa115d4dcbb64a6071c2d_156_Cu1Hg1W1
| 156 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.44869252,
0,
0
],
[
2.22434626,
3.85268074,
0
],
[
2.22434626,
1.28422691,
3.63234224
]
] |
agm004275110
|
[
[
0,
0,
0
],
[
2.22434626,
1.2842269124999999,
0.90808556
],
[
4.44869252,
2.5684538249999997,
1.81617112
],
[
6.67303878,
3.8526807375,
2.72425668
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.603803,
0,
0
],
[
0,
-5.603803,
0
],
[
0,
0,
-5.603803
]
] | -18.197985 | -18.197985 |
[
0.014,
0.001,
0.006,
0.282
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.339597 |
[
15.319,
15.294,
10.764,
9.875
] | 3.834823 |
pbe
| true |
0d1814319b0b02d729d4d24e3c3d0473_216_Cu2Hg1W1
| 216 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.84081305,
0.02017457,
0
],
[
-0.01795332,
2.84082796,
0
],
[
0,
0,
7.52799644
]
] |
agm004275111
|
[
[
0,
0,
0.1150561661497788
],
[
1.411429865,
1.430501265,
1.6258140137102888
],
[
0,
0,
3.6359400747988753
],
[
1.411429865,
1.430501265,
5.915184330061093
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.2927947,
-0.33352557,
0
],
[
-0.33352557,
-5.301748,
0
],
[
0,
0,
-5.300013
]
] | -19.877639 | -19.87764 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01720127
],
[
0,
0,
-0.00512445
],
[
0,
0,
0.01235744
],
[
0,
0,
0.00996828
]
] | 0 |
[
15.371,
15.331,
10.629,
9.95
] | 1.283073 |
pbe
| true |
df2b43bcf4740312fc4a75290c9a7a9d_99_Cu2Hg1W1
| 35 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87678444,
0.06973861,
0
],
[
-1.3431519,
4.68869203,
0
],
[
0,
0,
2.688929
]
] |
agm004275112
|
[
[
0,
0,
0
],
[
1.7668162699999999,
2.37921532,
0
],
[
2.43839222,
0.034869305,
1.3444645
],
[
-0.67157595,
2.344346015,
1.3444645
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.295456,
-0.55210894,
0
],
[
-0.55210894,
-5.628934,
0
],
[
0,
0,
-5.3844523
]
] | -19.161369 | -19.16137 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000009 |
[
15.325,
15.325,
10.653,
9.945
] | 3.156343 |
pbe
| true |
796163b8677c40379fd6ab4a1191dc82_65_Cu2Hg1W1
| 65 |
[
"As",
"Au",
"Re"
] | 3 |
ABC
|
AsAuRe
|
Re As Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.22317069,
-0.00151181,
0.00101312
],
[
7.51780687,
2.73013073,
-0.06089336
],
[
0.70536378,
-1.09579054,
2.50298739
]
] |
agm004275113
|
[
[
10.586839973956904,
1.4176293700805567,
0.8186587124574626
],
[
1.1161624593691637,
-0.9913011338126234,
2.4329654638447527
],
[
5.448702686673932,
0.11070960373206672,
1.6944703636977845
]
] |
[{"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
] |
[
[
7.3375077,
-0.09279059,
0.06218206
],
[
-0.09279059,
7.5856333,
-0.12307698
],
[
0.06218206,
-0.12307698,
7.484451
]
] | -18.919772 | -18.919773 |
[
0,
0,
0
] |
[
[
0.01108057,
0.00281842,
-0.00188872
],
[
-0.00761561,
-0.00193708,
0.00129811
],
[
-0.00346496,
-0.00088133,
0.00059061
]
] | 0.000002 |
[
11.192,
2.753,
9.624
] | 2.711475 |
pbe
| true |
83d88c7e0386a339997d3c82df29a1e2_42_Re1As1Au1
| 42 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.87302706,
0,
0
],
[
0,
4.03613276,
0
],
[
0,
0,
4.03613276
]
] |
agm004275114
|
[
[
1.93651353,
2.01806638,
0
],
[
1.93651353,
0,
2.01806638
],
[
0,
0,
0
],
[
0,
2.01806638,
2.01806638
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.244353,
0,
0
],
[
0,
7.4157443,
0
],
[
0,
0,
7.4157443
]
] | -19.619065 | -19.619064 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
9.591,
2.255,
8.672,
8.672
] | 2.112504 |
pbe
| true |
f628bad8e4deea3f8e3e866db6d0f81a_123_Ag1P1Pt2
| 123 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.17044983,
0.02014314,
0
],
[
1.90906409,
4.80514636,
0
],
[
-3.53975522,
-2.41264356,
2.8953827
]
] |
agm004275115
|
[
[
2.5852257850000004,
0.010072165000000188,
1.44769135
],
[
0,
0,
0
],
[
0.9545329150000001,
2.4025737750000005,
1.44769135
],
[
3.53975696,
2.41264475,
0
]
] |
[{"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
] |
[
[
-2.5984297,
-0.08112778,
-0.00000149
],
[
-0.08112778,
-2.5346968,
-0.00000102
],
[
-0.00000149,
-0.00000102,
-2.4794066
]
] | -13.976441 | -13.976441 |
[
0.057,
-0.007,
0.018,
0.599
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.799978 |
[
15.292,
10.64,
10.591,
9.799
] | 2.927257 |
pbe
| true |
9e3c3772351ce596e188bdf69bfa5e90_119_Cu1Hg2W1
| 119 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.67559689,
-0.00907234,
0.04529351
],
[
2.63133469,
5.02877299,
-0.04529362
],
[
-3.37493949,
-3.79820064,
2.52942439
]
] |
agm004275116
|
[
[
3.227061594999999,
-0.6487113275,
1.2873589225
],
[
8.175213882372152,
4.940106469401366,
-1.0825580039907464e-7
],
[
0.9102439976278491,
-1.2087561344013658,
2.5294243332558004
],
[
1.7049304949999997,
1.8702113375000002,
1.2420653575
]
] |
[{"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
] |
[
[
-2.7407372,
0.02470504,
-0.1227937
],
[
0.02470504,
-2.7666912,
0.20320094
],
[
-0.1227937,
0.20320094,
-2.5088508
]
] | -14.500572 | -14.500571 |
[
0.011,
0,
0,
0.202
] |
[
[
0,
0,
0
],
[
-0.00386566,
-0.00233593,
0
],
[
0.00386566,
0.00233593,
0
],
[
0,
0,
0
]
] | 0.256486 |
[
15.303,
10.611,
10.611,
9.774
] | 3.224347 |
pbe
| true |
e24477980569ab10d848fe5a5bac00e5_71_Cu1Hg2W1
| 71 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.96606285,
0.01079788,
0
],
[
-0.01623004,
2.9660381,
0
],
[
0,
0,
7.13458708
]
] |
agm004275117
|
[
[
1.474916405,
1.48841799,
1.78364677
],
[
1.474916405,
1.48841799,
5.35094031
],
[
0,
0,
6.840019385543657
],
[
0,
0,
3.8618612344563426
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.6296973,
0.20933029,
0
],
[
0.20933029,
6.6335125,
0
],
[
0,
0,
7.406866
]
] | -20.593116 | -20.593117 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00476282
],
[
0,
0,
0.00476282
]
] | -0.000002 |
[
9.485,
2.318,
8.723,
8.723
] | 1.751459 |
pbe
| true |
af6642652710314181783ae1ae49762d_123_Ag1P1Pt2
| 65 |
[
"Hg",
"Re",
"Tc"
] | 3 |
ABC
|
HgReTc
|
Re Tc Hg
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.84676062,
0,
0
],
[
-1.42338031,
2.46536702,
0
],
[
0,
0,
7.16162203
]
] |
agm004275118
|
[
[
0,
0,
7.146898522884744
],
[
1.4233803242338032,
0.8217889984487765,
2.5768833086231315
],
[
-1.4233803147936017e-8,
1.6435780215512235,
4.599462228492126
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Hg",
"Re",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
11.142153,
0,
0
],
[
0,
11.142153,
0
],
[
0,
0,
11.492818
]
] | -22.095199 | -22.0952 |
[
0,
0,
0
] |
[
[
0,
0,
0.00374215
],
[
0,
0,
-0.03062865
],
[
0,
0,
0.0268865
]
] | -0.000001 |
[
10.636,
11.248,
11.421
] | 1.08685 |
pbe
| true |
98d95df61bf6defeb775231298413bd4_156_Re1Tc1Hg1
| 156 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
MoPTc2
|
Tc2 Mo P
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.00186374,
0,
0
],
[
0,
4.28164164,
0
],
[
0,
0,
4.43004552
]
] |
agm004275119
|
[
[
0,
0,
0
],
[
1.50093187,
0,
2.21502276
],
[
1.50093187,
2.14082082,
0
],
[
0,
2.14082082,
2.21502276
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Tc",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.999104,
0,
0
],
[
0,
4.5148835,
0
],
[
0,
0,
4.8905854
]
] | -36.831749 | -36.83175 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.0004 |
[
11.548,
11.477,
10.775,
2.355
] | 3.683425 |
pbe
| true |
e4fa620934856c95c80636e463825be2_47_Tc2Mo1P1
| 47 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.76283703,
-0.00537424,
-0.00316976
],
[
8.2116227,
3.05885509,
-0.00316976
],
[
8.2116227,
1.47716234,
2.67854362
]
] |
agm004275120
|
[
[
24.99608340950374,
4.496464878596846,
2.652045499988379
],
[
12.783040235496259,
2.2994999064031543,
1.3562606500116212
],
[
6.2965206075,
1.1326607975,
0.668051025
],
[
18.8895618225,
3.3979823925000003,
2.004153075
]
] |
[{"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
] |
[
[
7.3235292,
0.131773,
0.07772061
],
[
0.131773,
6.6147003,
0.01398091
],
[
0.07772061,
0.01398091,
6.599242
]
] | -29.959996 | -29.959995 |
[
0,
0,
0,
0
] |
[
[
0.0088159,
0.00158586,
0.00093535
],
[
-0.0088159,
-0.00158586,
-0.00093535
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000012 |
[
12.39,
12.39,
3.782,
9.522
] | 3.627905 |
pbe
| true |
e685527bb784ba7655f54041932e1286_166_Y1Os2Se1
| 166 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.99080379,
0.10079755,
6e-8
],
[
1.84381999,
4.63881563,
6e-8
],
[
-3.41731412,
-2.36980814,
2.76120592
]
] |
agm004275121
|
[
[
3.41731189,
2.36980659,
6e-8
],
[
2.4954007799999998,
0.05039799999999994,
1.3806030200000001
],
[
0,
0,
0
],
[
0.9219088800000004,
2.3194070399999998,
1.3806030200000001
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.4973936,
0.54188305,
-0.00000533
],
[
0.54188305,
7.091767,
-0.00000369
],
[
-0.00000533,
-0.00000369,
6.7159686
]
] | -19.576879 | -19.57688 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 |
[
9.579,
2.251,
8.676,
8.683
] | 3.054554 |
pbe
| true |
f628bad8e4deea3f8e3e866db6d0f81a_119_Ag1P1Pt2
| 119 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07253875,
-0.00483814,
0.00364318
],
[
1.54238958,
2.65735812,
0.00364318
],
[
1.54828844,
0.88990895,
7.90363095
]
] |
agm004275122
|
[
[
4.6224125775000005,
2.6568216975000003,
5.9331879825
],
[
1.5408041925,
0.8856072325000001,
1.9777293275
],
[
4.620808824171092,
2.655899908630827,
0.3472520118917025
],
[
3.0757278908289085,
1.7678345363691734,
3.6154930031082975
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.3278604,
-0.04675467,
0.45002937
],
[
-0.04675467,
7.3823323,
0.25866315
],
[
0.45002925,
0.2586631,
7.857272
]
] | -20.816505 | -20.816505 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00189297,
-0.00108802,
0.00291764
],
[
0.00189297,
0.00108802,
-0.00291764
]
] | 0 |
[
9.484,
2.357,
8.785,
8.785
] | 2.028776 |
pbe
| true |
68e631caed9ddca2aa972fc2d9bf25fc_12_Ag1P1Pt2
| 12 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHg2W
|
Cu Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.6785287,
0,
0
],
[
2.33926435,
4.05172471,
0
],
[
2.33926435,
1.3505749,
3.82000269
]
] |
agm004275123
|
[
[
4.6785287,
2.701149805,
1.910001345
],
[
0,
0,
0
],
[
2.33926435,
1.3505749025,
0.9550006725
],
[
7.017793050000001,
4.0517247075,
2.8650020175
]
] |
[{"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
] |
[
[
-2.5907617,
0,
0
],
[
0,
-2.5907617,
0
],
[
0,
0,
-2.5907617
]
] | -13.691901 | -13.691901 |
[
0.085,
0.036,
-0.019,
1.715
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.185852 |
[
15.302,
10.646,
10.52,
9.822
] | 3.3263 |
pbe
| true |
f713127e6161ec3605382bc47abf31a6_216_Cu1Hg2W1
| 216 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.59199499,
-0.00259136,
-0.0061365
],
[
3.76978474,
2.62205028,
-0.0061365
],
[
0.59507284,
0.18641592,
5.25176408
]
] |
agm004275125
|
[
[
0.6040093212589198,
0.1892154131948536,
5.042975641481799
],
[
4.469489803741079,
1.4001379268051461,
2.828533978518201
],
[
2.2392131425,
0.70146871,
1.30987277
],
[
6.7176394275,
2.10440613,
3.92961831
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.1261015,
0.06030028,
-0.150905
],
[
0.06030028,
-5.2997007,
-0.04727336
],
[
-0.15090491,
-0.04727333,
-6.352588
]
] | -19.293865 | -19.293865 |
[
0,
0,
0,
0
] |
[
[
-0.00654693,
-0.00205093,
0.01088493
],
[
0.00654693,
0.00205093,
-0.01088493
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000015 |
[
15.334,
15.334,
10.632,
9.985
] | 3.254404 |
pbe
| true |
796163b8677c40379fd6ab4a1191dc82_12_Cu2Hg1W1
| 12 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.76895113,
0,
0
],
[
0,
2.74397082,
0.36538946
],
[
0,
1.94819654,
6.24728223
]
] |
agm004275126
|
[
[
0,
1.977758214988761,
6.0767170350698185
],
[
0,
2.316522005011239,
3.4769010399301807
],
[
1.884475565,
1.17304184,
1.6531679225
],
[
1.884475565,
3.5191255200000002,
4.959503767499999
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-6.1531696,
0,
0
],
[
0,
-5.510072,
-0.00309527
],
[
0,
-0.00309425,
-5.704365
]
] | -19.529917 | -19.529917 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00938222,
-0.00152797
],
[
0,
0.00938222,
0.00152797
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.345,
15.345,
10.59,
9.972
] | 3.106136 |
pbe
| true |
796163b8677c40379fd6ab4a1191dc82_10_Cu2Hg1W1
| 10 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.76221547,
0,
0
],
[
0,
4.93852036,
0
],
[
0,
0,
4.64852199
]
] |
agm004275128
|
[
[
0,
0,
0
],
[
1.381107735,
2.46926018,
0
],
[
1.381107735,
0,
2.324260995
],
[
0,
2.46926018,
2.324260995
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.782279,
0,
0
],
[
0,
-4.0566278,
0
],
[
0,
0,
-3.7278907
]
] | -18.784796 | -18.784796 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000039 |
[
15.302,
15.31,
10.757,
9.953
] | 1.905548 |
pbe
| true |
72f06d3b60dcd706d4d67bdeb5b051c6_47_Cu2Hg1W1
| 47 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82734149,
0.00177582,
0
],
[
1.57649027,
4.56266451,
0
],
[
-3.20191713,
-2.28222106,
2.80043259
]
] |
agm004275129
|
[
[
0,
0,
0
],
[
0.7882445100000002,
2.2813318075,
1.400216295
],
[
3.20191588,
2.282220165,
0
],
[
2.41367012,
0.0008874625000001579,
1.400216295
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.021574,
0.40290165,
0.0000025
],
[
0.40290165,
-5.299663,
0.00000178
],
[
0.0000025,
0.00000178,
-5.5868297
]
] | -18.476531 | -18.476532 |
[
0.06,
0.043,
0.03,
0.6
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.847283 |
[
15.321,
15.316,
10.722,
9.874
] | 3.637384 |
pbe
| true |
48ae1cf79965ed1ecaca887ebed22d6e_119_Cu2Hg1W1
| 119 |
[
"Cu",
"K",
"Mn"
] | 4 |
A2BC
|
Cu2KMn
|
K Mn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.01080618,
-0.00050723,
0.01734722
],
[
3.07412164,
5.1652267,
-0.01734724
],
[
-3.73043042,
-4.0107529,
2.4754478
]
] |
agm004275130
|
[
[
5.289632741501487,
1.1170914542808994,
2.475447780142796
],
[
3.8057924634486815,
-0.4902520494310614,
1.246397504131809
],
[
4.617353695498606,
2.6249340670070507,
-1.0164866000279402e-8
],
[
1.5386798095512273,
1.638519403143111,
1.2290502758902608
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"K",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.289152,
-0.02007146,
-0.12278683
],
[
-0.02007146,
-3.2652555,
0.2159829
],
[
-0.12278683,
0.2159829,
-2.9282043
]
] | -15.903434 | -15.903434 |
[
0.059,
0.039,
-0.004,
3.896
] |
[
[
-0.0026124,
-0.00148513,
0
],
[
0.00157379,
0.00089469,
0
],
[
-0.00059459,
-0.00033802,
0
],
[
0.0016332,
0.00092846,
0
]
] | 4.189316 |
[
15.368,
15.294,
7.645,
11.356
] | 2.643441 |
pbe
| true |
e2c068bcb86d44e52f33fe1604196ad7_44_K1Mn1Cu2
| 44 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.32026596,
0.0067821,
0.00397726
],
[
8.89253578,
2.79109493,
0.00397726
],
[
8.89253578,
1.36608425,
2.4339352
]
] |
agm004275132
|
[
[
0.12112941652287679,
0.0186080767265152,
0.0109124144563248
],
[
13.431539343477125,
2.063372563273485,
1.2100324455436753
],
[
6.77633438,
1.0409903200000001,
0.6104724300000001
],
[
20.329003139999998,
3.12297096,
1.83141729
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.6835604,
-0.02809388,
-0.01647522
],
[
-0.02809388,
-5.5049987,
-0.00253095
],
[
-0.01647522,
-0.00253095,
-5.502167
]
] | -19.835616 | -19.835615 |
[
0,
0,
0,
0
] |
[
[
0.00019553,
0.00003004,
0.00001761
],
[
-0.00019553,
-0.00003004,
-0.00001761
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000242 |
[
15.307,
15.307,
10.631,
10.026
] | 3.082428 |
pbe
| true |
7e209012985641a1cc1bfa0b94f40c65_166_Cu2Hg1W1
| 166 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.19664544,
0,
0
],
[
0,
2.73610036,
0.02052643
],
[
0,
1.34570114,
5.32023649
]
] |
agm004275133
|
[
[
0,
1.8557391371520457,
5.248587145048366
],
[
2.09832272,
0.5072576772033301,
1.313739567450768
],
[
0,
1.8713602603430297,
2.5271119784072886
],
[
2.09832272,
3.234046343109579,
4.241942073099377
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.9600043,
0,
0
],
[
0,
-4.373836,
-0.5850274
],
[
0,
-0.58502764,
-5.3872185
]
] | -19.405418 | -19.405418 |
[
0,
0,
0,
0
] |
[
[
0,
0.0138698,
0.00372605
],
[
0,
-0.00122,
-0.01272864
],
[
0,
-0.00629593,
0.0066104
],
[
0,
-0.00635387,
0.00239219
]
] | 0.000006 |
[
15.347,
15.332,
10.651,
9.927
] | 2.208561 |
pbe
| true |
796163b8677c40379fd6ab4a1191dc82_38_Cu2Hg1W1
| 6 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
Cu2HgW
|
Cu2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.5302408,
0.0082768,
0.00940447
],
[
2.59024354,
4.88613043,
-0.00940445
],
[
-3.26237968,
-3.77097062,
2.39173162
]
] |
agm004275134
|
[
[
-3.189924820886037,
-3.7273003693784696,
2.3917316201784495
],
[
3.9877873108860364,
2.4035333643784695,
9.821550400226825e-9
],
[
3.164051644999999,
-0.6577451025000001,
1.20056805
],
[
1.694053015,
1.7811817125,
1.19116359
]
] |
[{"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",
"Cu",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.1037345,
-0.03425204,
-0.0334638
],
[
-0.03425204,
-5.0675507,
0.05553152
],
[
-0.0334638,
0.05553152,
-4.963693
]
] | -18.855915 | -18.855915 |
[
0,
0,
0,
0
] |
[
[
-0.00354437,
-0.00213627,
0
],
[
0.00354437,
0.00213627,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00001 |
[
15.31,
15.31,
10.722,
9.975
] | 2.418023 |
pbe
| true |
796163b8677c40379fd6ab4a1191dc82_71_Cu2Hg1W1
| 71 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.35393589,
0,
0
],
[
0,
2.74320631,
0.00922027
],
[
0,
2.14274691,
5.44970344
]
] |
agm004275135
|
[
[
2.176967945,
1.221488305,
1.3647309275000001
],
[
2.176967945,
3.6644649150000004,
4.0941927825
],
[
0,
0.106757598943498,
0.1230860350775126
],
[
0,
2.336219011056502,
2.6063758199224876
]
] |
[{"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
] |
[
[
-2.91395,
0,
0
],
[
0,
-2.51647,
0.15775064
],
[
0,
0.15775064,
-2.1861753
]
] | -27.871948 | -27.871948 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00214256,
0.00235798
],
[
0,
0.00214256,
-0.00235798
]
] | 0.000004 |
[
15.326,
10.737,
10.033,
10.033
] | 0.598906 |
pbe
| true |
c6e67d7c46b584c0774fcb908aa3968d_10_Cu1Hg1W2
| 10 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaInSe2
|
Ca In Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.22537879,
0,
0
],
[
2.61268939,
4.52531077,
0
],
[
2.61268939,
1.50843692,
4.26650391
]
] |
agm004275136
|
[
[
5.225378785,
3.016873845,
2.133251955
],
[
0,
0,
0
],
[
2.6126893925,
1.5084369225,
1.0666259775
],
[
7.838068177499999,
4.5253107675,
3.1998779324999997
]
] |
[{"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",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.9052626,
0,
0
],
[
0,
1.9052626,
0
],
[
0,
0,
1.9052626
]
] | -13.507327 | -13.507327 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.106,
3.685,
3.766,
11.316
] | 2.430132 |
pbe
| true |
6b5d0f532b519fd41a89d091c2907a28_216_Ca1In1Se2
| 216 |
[
"Hg",
"Re",
"Se"
] | 4 |
A2BC
|
HgRe2Se
|
Re2 Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.95733558,
0.00331436,
0
],
[
-1.48136722,
2.55956947,
0
],
[
0,
0,
9.07035981
]
] |
agm004275137
|
[
[
0.73798418,
1.281441915,
6.8027698574999995
],
[
0,
0,
0.22922431904635798
],
[
0,
0,
4.305955585953642
],
[
0.73798418,
1.281441915,
2.2675899525
]
] |
[{"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": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Hg",
"Re",
"Re",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
9.923976,
0.5236376,
0
],
[
0.5236376,
10.531661,
0
],
[
0,
0,
11.670404
]
] | -24.599477 | -24.599476 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.0102526
],
[
0,
0,
0.0102526
],
[
0,
0,
0
]
] | 0.000032 |
[
10.604,
11.122,
11.122,
3.886
] | 2.929103 |
pbe
| true |
58022418c30eca752e7d3cb7375361f6_65_Re2Hg1Se1
| 65 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.9274975,
-0.00718904,
-1e-8
],
[
3.40556284,
4.85153791,
-1e-8
],
[
-4.66652693,
-2.42217275,
2.73713063
]
] |
agm004275138
|
[
[
2.9637503699999996,
-0.0035936775000000587,
1.368565305
],
[
0,
0,
0
],
[
1.70278304,
2.4257697975,
1.368565305
],
[
4.66653017,
2.422174435,
-1e-8
]
] |
[{"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
] |
[
[
3.2579193,
0.10710289,
0.0000036
],
[
0.10710289,
3.1071684,
0.00000187
],
[
0.0000036,
0.00000187,
3.051592
]
] | -25.050394 | -25.050394 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000364 |
[
12.302,
3.915,
3.736,
9.215
] | 4.702988 |
pbe
| true |
30deff10c7d4bb2906078147964a13bc_119_Y1Os1Se2
| 119 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.43319007,
0.01351332,
0.02682776
],
[
2.56473909,
4.78976517,
-0.02682776
],
[
-3.32772838,
-3.51931375,
2.46193243
]
] |
agm004275139
|
[
[
0.0386865432019612,
0.023233794285624297,
5.206319452710772e-21
],
[
2.906658502299994,
-0.6394956498706494,
1.2443800950000001
],
[
0.5428322466114062,
-1.1947894600094782,
2.46193243
],
[
1.8532596079073476,
1.9773415025617187,
1.217552335
]
] |
[{"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
] |
[
[
6.2084537,
-0.03155532,
0.10820004
],
[
-0.03155532,
6.2420454,
-0.18016486
],
[
0.10820004,
-0.18016486,
6.0435667
]
] | -22.263456 | -22.263456 |
[
0.009,
0.004,
2.601,
0.277
] |
[
[
-0.00085063,
-0.00051086,
0
],
[
0.00015153,
0.000091,
0
],
[
0.0064822,
0.00389298,
0
],
[
-0.0057831,
-0.00347313,
0
]
] | 2.934854 |
[
9.534,
9.571,
12.665,
11.332
] | 4.714601 |
pbe
| true |
8ffee5b6b6d4b8da7705867681cb1fc8_44_Fe1Tc1Ag2
| 44 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.7860075,
-0.0090162,
-1e-8
],
[
1.05785845,
4.6676423,
-1e-8
],
[
-2.92193545,
-2.32931502,
2.99040694
]
] |
agm004275140
|
[
[
2.3930025125,
-0.004509085000000024,
1.4952034600000002
],
[
0,
0,
0
],
[
2.921932975,
2.32931305,
-1e-8
],
[
0.5289279875000001,
2.3338201649999997,
1.4952034600000002
]
] |
[{"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
] |
[
[
5.5619974,
-0.13566215,
-0.00000475
],
[
-0.13566215,
5.6240273,
-0.00000379
],
[
-0.00000475,
-0.00000379,
5.732159
]
] | -22.711623 | -22.711622 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000018 |
[
11.059,
2.68,
2.68,
9.72
] | 3.481048 |
pbe
| true |
ea52d1f97510b9e325b684e6d129e3e1_139_Re1As2Au1
| 139 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55811119,
0,
0
],
[
0,
2.64402903,
-0.00380819
],
[
0,
-2.62639808,
5.9710765
]
] |
agm004275142
|
[
[
2.279055595,
0.013223212499999915,
4.475451232499999
],
[
0,
0.01987035699018308,
5.839285252595691
],
[
0,
0.006576068009816747,
3.1116172124043087
],
[
2.279055595,
0.0044077375000000085,
1.4918170775
]
] |
[{"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
] |
[
[
5.059909,
0,
0
],
[
0,
5.7234874,
0.00645729
],
[
0,
0.00645767,
4.8237796
]
] | -23.159769 | -23.15977 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0.0003349,
-0.00366436
],
[
0,
-0.0003349,
0.00366436
],
[
0,
0,
0
]
] | 0.000001 |
[
11.18,
2.711,
2.711,
9.701
] | 1.490284 |
pbe
| true |
414c05ac3c8dd23f29c05ec2fbf7d820_47_Re1As2Au1
| 10 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.15417167,
0,
0
],
[
0,
5.03634895,
0
],
[
0,
0,
4.31957078
]
] |
agm004275143
|
[
[
0,
2.518174475,
2.15978539
],
[
0,
0,
0
],
[
1.577085835,
2.518174475,
0
],
[
1.577085835,
0,
2.15978539
]
] |
[{"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
] |
[
[
5.3627033,
0,
0
],
[
0,
5.441066,
0
],
[
0,
0,
5.004627
]
] | -22.144071 | -22.144072 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000357 |
[
11.054,
2.655,
2.704,
9.729
] | 2.85347 |
pbe
| true |
fa9318d423b92050e62ad72e928d3cb8_47_Re1As2Au1
| 47 |
[
"Fe",
"Ni",
"Tl"
] | 3 |
ABC
|
FeNiTl
|
Tl Fe Ni
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.2272141,
0,
0
],
[
2.11360705,
3.6608748,
0
],
[
2.11360705,
1.2202916,
3.45150586
]
] |
agm004275144
|
[
[
6.34082115,
3.6608748,
2.588629395
],
[
0,
0,
0
],
[
4.2272141,
2.4405832,
1.72575293
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.7122201,
0,
0
],
[
0,
-1.7122201,
0
],
[
0,
0,
-1.7122201
]
] | -14.695736 | -14.695736 |
[
2.611,
0.626,
-0.058
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.102323 |
[
12.683,
14.434,
11.399
] | 2.841007 |
pbe
| true |
5a5a4dcffd50b6cbf0f702e2756504d5_216_Tl1Fe1Ni1
| 216 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.45125918,
0.05512288,
-0.49598269
],
[
4.15707165,
3.52675777,
-0.49598269
],
[
0.3613235,
0.13469745,
4.30320029
]
] |
agm004275145
|
[
[
2.556981033462587,
0.9532145644300686,
0.16501974053716714
],
[
0.26362188054801927,
0.09827535401416951,
0.4579166687320038
],
[
7.454284551562398,
2.7788757561592816,
2.191070014078935
],
[
4.679593933343688,
1.7445014395776741,
2.1528459515715483
]
] |
[{"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
] |
[
[
3.3794606,
0.05615501,
0.07336091
],
[
0.05615501,
3.2497597,
0.02734815
],
[
0.07336081,
0.02734811,
3.178339
]
] | -26.252353 | -26.252352 |
[
0,
0,
0,
0
] |
[
[
0.01380293,
0.00514558,
0.00240551
],
[
-0.01115117,
-0.00415703,
0.00292012
],
[
0.00119112,
0.00044404,
-0.00792983
],
[
-0.00384288,
-0.00143258,
0.00260419
]
] | 0 |
[
12.416,
3.888,
3.831,
9.189
] | 2.477643 |
pbe
| true |
1918ec41eac9165958278d41e382d00f_8_Y1Os1Se2
| 8 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14269481,
0.00518719,
0
],
[
-2.31049583,
4.59444728,
0
],
[
0,
0,
2.74642888
]
] |
agm004275146
|
[
[
2.571347405,
0.002593595,
1.37321444
],
[
-1.155247915,
2.29722364,
1.37321444
],
[
0,
0,
0
],
[
1.4160994900000001,
2.299817235,
0
]
] |
[{"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
] |
[
[
-2.9744673,
-0.01736592,
0
],
[
-0.01736592,
-2.9919775,
0
],
[
0,
0,
-3.1587517
]
] | -27.673267 | -27.673267 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
15.304,
10.79,
10.014,
10.014
] | 1.067416 |
pbe
| true |
c6e67d7c46b584c0774fcb908aa3968d_65_Cu1Hg1W2
| 65 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.86424331,
-0.00362144,
0
],
[
-1.32899311,
2.5372584,
0
],
[
0,
0,
10.61591996
]
] |
agm004275147
|
[
[
0.7676251,
1.26681848,
7.9619399699999995
],
[
0,
0,
10.061298865152171
],
[
0,
0,
5.862581074847829
],
[
0.7676251,
1.26681848,
2.65397999
]
] |
[{"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
] |
[
[
5.5682797,
-0.02596727,
0
],
[
-0.02596727,
5.5411606,
0
],
[
0,
0,
5.391869
]
] | -23.520877 | -23.520878 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00517103
],
[
0,
0,
-0.00517103
],
[
0,
0,
0
]
] | -0.000007 |
[
11.298,
2.704,
2.704,
9.535
] | 2.500425 |
pbe
| true |
ce83ec465d416612db5d79109d0211b8_65_Re1As2Au1
| 65 |
[
"Ag",
"Ca"
] | 3 |
A2B
|
AgCa2
|
Ca2 Ag
| 2 |
[
1,
1,
1
] | 3 |
[
[
5.43148994,
0,
0
],
[
-2.71574497,
4.70380827,
0
],
[
0,
0,
3.35194859
]
] |
agm004275148
|
[
[
-2.7157449915831326e-8,
3.1358721956793607,
1.675974295
],
[
2.7157449971574494,
1.567936074320639,
1.675974295
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ca",
"Ca",
"Ag"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
2.7309463,
0,
0
],
[
0,
2.7309463,
0
],
[
0,
0,
2.9260938
]
] | -6.449463 | -6.449463 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
8.159,
8.159,
9.427
] | 2.812959 |
pbe
| true |
333f112de0d2670c2b93c61875739870_191_Ca2Ag1
| 191 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.26294742,
0,
0
],
[
0,
3.26294742,
0
],
[
0,
0,
6.19889114
]
] |
agm004275149
|
[
[
1.63147371,
1.63147371,
1.549722785
],
[
1.63147371,
1.63147371,
4.649168355
],
[
0,
0,
0.3172438133062614
],
[
0,
0,
2.7822017566937385
]
] |
[{"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
] |
[
[
-2.9220974,
0,
0
],
[
0,
-2.9220974,
0
],
[
0,
0,
-2.5193841
]
] | -27.364914 | -27.364914 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00093379
],
[
0,
0,
-0.00093379
]
] | 0.00001 |
[
15.419,
10.627,
10.022,
10.022
] | 1.734633 |
pbe
| true |
10042ed963f7d49d47a611962f3f97dd_123_Cu1Hg1W2
| 123 |
[
"Hg",
"Re",
"Se"
] | 4 |
A2BC
|
HgRe2Se
|
Re2 Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.1861773,
0.18375686,
0
],
[
1.9526677,
4.80804435,
0
],
[
-3.5694224,
-2.49590054,
2.82133048
]
] |
agm004275150
|
[
[
2.593088699999999,
0.09187846249999998,
1.41066524
],
[
0,
0,
0
],
[
3.5694225,
2.495900605,
0
],
[
0.9763339,
2.4040222075,
1.41066524
]
] |
[{"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": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Hg",
"Re",
"Re",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
10.114732,
-0.3037934,
3.6e-7
],
[
-0.3037934,
10.336765,
2.5e-7
],
[
3.6e-7,
2.5e-7,
10.549192
]
] | -23.434735 | -23.434734 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
10.661,
11.099,
11.099,
3.702
] | 3.869247 |
pbe
| true |
9f78702217fe51f4b7242b0b67389010_139_Re2Hg1Se1
| 139 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.46311093,
0.06319352,
-0.00783397
],
[
4.64423939,
4.49520154,
0.00783396
],
[
-5.40794736,
-2.63428839,
2.36442117
]
] |
agm004275151
|
[
[
6.1597680566618855,
2.5279346983118596,
-5.545668300880345e-9
],
[
3.668341035178493,
0.0034027680816424155,
1.1782935971723596
],
[
4.897517911336392,
1.5950174867828046,
2.3644211607219408
],
[
2.226854187896734,
2.001055962407644,
1.1861275626513677
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.0145564,
0.22006753,
-0.18943097
],
[
0.22006753,
6.568637,
0.4615859
],
[
-0.18943097,
0.4615859,
6.643673
]
] | -20.697666 | -20.697666 |
[
0,
0,
0,
0
] |
[
[
0.0012961,
0.00053191,
0
],
[
-0.00120165,
-0.00049315,
0
],
[
0.00150937,
0.00061944,
0
],
[
-0.00160383,
-0.0006582,
0
]
] | 0.000001 |
[
9.493,
2.378,
8.772,
8.795
] | 1.319108 |
pbe
| true |
af6642652710314181783ae1ae49762d_44_Ag1P1Pt2
| 44 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.74459008,
0.00184643,
0.00658391
],
[
-3.90602472,
4.49650444,
0.0139713
],
[
-1.06746182,
0.66485324,
2.37066791
]
] |
agm004275152
|
[
[
1.41928268,
2.2491754349999997,
0.010277605
],
[
0,
0,
0
],
[
2.83856413,
0.333349835,
1.1886259099999998
],
[
-2.48674327,
2.58067884,
1.192319605
]
] |
[{"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
] |
[
[
5.146524,
-0.1352858,
-0.48239422
],
[
-0.13528647,
5.3395576,
0.03637589
],
[
-0.48239663,
0.03637589,
5.4590483
]
] | -22.903047 | -22.903048 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000015 |
[
11.125,
2.716,
2.716,
9.756
] | 2.611275 |
pbe
| true |
06c80425b10bbe8e34e8457f64e97e1d_65_Re1As2Au1
| 12 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaInSe2
|
Ca In Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.70895134,
0.02826861,
0
],
[
-0.02781538,
3.70901096,
0
],
[
0,
0,
7.15563069
]
] |
agm004275153
|
[
[
1.84056798,
1.868639785,
1.7889076725
],
[
0,
0,
0.1254066496643571
],
[
0,
0,
3.452408695335643
],
[
1.84056798,
1.868639785,
5.3667230175
]
] |
[{"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",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.8515998,
-0.01886829,
0
],
[
-0.01886829,
1.8510853,
0
],
[
0,
0,
1.6709356
]
] | -15.375064 | -15.375064 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00012448
],
[
0,
0,
-0.00012448
],
[
0,
0,
0
]
] | -0.000001 |
[
8.125,
3.804,
3.804,
11.199
] | 1.875448 |
pbe
| true |
84860559f61e884495fa5961198b2e79_123_Ca1In1Se2
| 65 |
[
"Hg",
"Os",
"Se"
] | 3 |
ABC
|
HgOsSe
|
Hg Os Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.45557854,
0,
0
],
[
2.22778927,
3.8586442,
0
],
[
2.22778927,
1.28621473,
3.63796464
]
] |
agm004275154
|
[
[
4.45557854,
2.572429465,
1.81898232
],
[
6.68336781,
3.8586441975,
2.72847348
],
[
0,
0,
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": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Hg",
"Os",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
5.644993,
0,
0
],
[
0,
5.644993,
0
],
[
0,
0,
5.644993
]
] | -12.38467 | -12.38467 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000323 |
[
10.604,
12.411,
3.677
] | 4.060813 |
pbe
| true |
e2ad54824a27d32c9a90eb57abca8b56_216_Hg1Os1Se1
| 216 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.31151514,
0,
0
],
[
0,
4.38107056,
0.00087492
],
[
0,
-0.00095124,
4.3853075
]
] |
agm004275155
|
[
[
0,
3.8255769951343646,
3.838098404888347
],
[
3.15575757,
1.6527384121283923,
1.6443648536064366
],
[
3.15575757,
3.838554403088973,
3.8380097382835503
],
[
0,
1.6337423933538946,
1.6449831159096835
]
] |
[{"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
] |
[
[
1.7794769,
0,
0
],
[
0,
1.8735899,
0.00597191
],
[
0,
0.0059718,
1.7016804
]
] | -13.592893 | -13.592893 |
[
0.01,
0.05,
0.022,
0.089
] |
[
[
0,
0.00242147,
-0.00027637
],
[
0,
-0.00488654,
0.0007904
],
[
0,
-0.00043919,
-0.00075255
],
[
0,
0.00290426,
0.00023851
]
] | 0.434316 |
[
8.135,
8.104,
3.835,
11.476
] | 2.808142 |
pbe
| true |
da49063e35f2eafd5b4476e517bcdb0e_25_Ca2In1Se1
| 6 |
[
"Ca",
"In",
"Se"
] | 3 |
ABC
|
CaInSe
|
Ca In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.0802667,
0,
0
],
[
2.54013335,
4.39964002,
0
],
[
2.54013335,
1.46654667,
4.14802039
]
] |
agm004275156
|
[
[
0,
0,
0
],
[
7.620400050000001,
4.3996400174999994,
3.1110152925000003
],
[
5.0802667,
2.9330933449999996,
2.074010195
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.9351866,
0,
0
],
[
0,
1.9351866,
0
],
[
0,
0,
1.9351866
]
] | -10.296408 | -10.296409 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000005 |
[
8.095,
3.814,
11.328
] | 1.788642 |
pbe
| true |
2eddd76b2d27e5586b9ebf9f7736ca7c_216_Ca1In1Se1
| 216 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaIn2Se
|
Ca In2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.53251825,
-0.01324165,
-0.00794647
],
[
7.57396932,
3.92925334,
-0.00794647
],
[
7.57396932,
1.84147861,
3.47103032
]
] |
agm004275157
|
[
[
18.091182804319327,
4.3985557371311055,
2.6396248284387274
],
[
11.78359355388817,
2.8649753634738113,
1.7193052797878707
],
[
23.538082405431116,
5.722874425919504,
3.434363988427479
],
[
5.788283224556818,
1.407320165900676,
0.8445493187945496
]
] |
[{"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
] |
[
[
3.027983,
0.00652756,
0.00391726
],
[
0.00652756,
3.0027223,
0.00095241
],
[
0.00391726,
0.00095241,
3.0017068
]
] | -13.359051 | -13.359051 |
[
0,
0,
0,
0
] |
[
[
-0.00127214,
-0.0003093,
-0.00018561
],
[
-0.00437949,
-0.0010648,
-0.000639
],
[
0.00354817,
0.00086267,
0.0005177
],
[
0.00210347,
0.00051142,
0.00030691
]
] | -0.000111 |
[
8.137,
3.875,
11.348,
11.257
] | 3.524651 |
pbe
| true |
772b86fbdc597904b4479f1c771b078c_160_Ca1In2Se1
| 160 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.97685046,
-0.00951428,
-0.00557678
],
[
9.52813479,
2.95842579,
-0.00557678
],
[
9.52813479,
1.44053564,
2.58402232
]
] |
agm004275158
|
[
[
21.769952594572466,
3.2913464429667694,
1.9292184532729415
],
[
0.6066612694646195,
0.0917196490283535,
0.0537613534458924
],
[
6.818223267566517,
1.030830673680621,
0.6042200638325543
],
[
14.354842928396394,
2.1702739593242564,
1.2721032694486114
]
] |
[{"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
] |
[
[
5.695279,
0.12046979,
0.07061321
],
[
0.12046979,
4.9166694,
0.01067584
],
[
0.07061321,
0.01067584,
4.9047136
]
] | -23.734218 | -23.734219 |
[
0,
0,
0,
0
] |
[
[
0.01663836,
0.00251551,
0.00147446
],
[
-0.01540145,
-0.00232851,
-0.00136485
],
[
-0.00370781,
-0.00056058,
-0.00032858
],
[
0.00247091,
0.00037357,
0.00021897
]
] | 0.000271 |
[
11.172,
2.784,
2.614,
9.675
] | 3.519252 |
pbe
| true |
644e02e05a985077c16edf0ff0951dec_160_Re1As2Au1
| 160 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.82054629,
0.00337485,
0.00873995
],
[
-3.03386305,
4.52946072,
-0.01369076
],
[
1.75281227,
1.16963131,
3.02903522
]
] |
agm004275159
|
[
[
0,
0,
0
],
[
4.78667928,
0.58650308,
1.5188875849999999
],
[
2.39334162,
2.2664177850000002,
-0.002475405
],
[
-0.64052539,
2.849546015,
1.50767223
]
] |
[{"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
] |
[
[
2.2353663,
0.01573299,
0.04073942
],
[
0.01573283,
1.8681211,
0.00550895
],
[
0.04073902,
0.00550895,
1.8802631
]
] | -13.682377 | -13.682377 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.132,
8.132,
3.796,
11.46
] | 1.046085 |
pbe
| true |
b454c863ba0617ec0758da3f1151c4f4_65_Ca2In1Se1
| 12 |
[
"Cu",
"Ni",
"W"
] | 4 |
A2BC
|
Cu2NiW
|
Cu2 Ni W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.72348251,
-0.02723256,
0
],
[
-1.94131279,
4.30619708,
0
],
[
0,
0,
2.56178597
]
] |
agm004275160
|
[
[
0,
0,
0
],
[
1.39108486,
2.13948226,
0
],
[
2.361741255,
-0.01361628,
1.280892985
],
[
-0.970656395,
2.15309854,
1.280892985
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"Ni",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-9.201921,
0.43219215,
0
],
[
0.43219215,
-8.818222,
0
],
[
0,
0,
-10.386486
]
] | -25.576338 | -25.576338 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000011 |
[
15.354,
15.354,
14.484,
10.158
] | 4.243318 |
pbe
| true |
1ca52d3effecc80b4a694fc5e8d9a4e1_65_Cu2Ni1W1
| 65 |
[
"Ba",
"Ir",
"Li"
] | 4 |
A2BC
|
BaIr2Li
|
Ba Li Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.51164931,
0,
0
],
[
0,
3.51164931,
0
],
[
0,
0,
7.83699442
]
] |
agm004275161
|
[
[
1.755824655,
1.755824655,
6.250148896416157
],
[
0,
0,
0.7809081396974286
],
[
1.755824655,
1.755824655,
1.478842022603163
],
[
0,
0,
3.2455924929133078
]
] |
[{"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
] |
[
[
1.2864876,
0,
0
],
[
0,
1.2864876,
0
],
[
0,
0,
1.1158053
]
] | -20.485954 | -20.485954 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00215955
],
[
0,
0,
-0.00101535
],
[
0,
0,
0.00275908
],
[
0,
0,
-0.00390329
]
] | -0.00065 |
[
8.081,
8.229,
8.152,
2.233
] | 4.071047 |
pbe
| true |
dcda614fd4413dad239f0dc935a600dd_99_Ba1Li1Ir2
| 99 |
[
"Ag",
"Br",
"Ni"
] | 3 |
ABC
|
AgBrNi
|
Ni Ag Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.09881314,
0.03366571,
-5e-8
],
[
4.45696277,
4.16318844,
-5e-8
],
[
-5.27789053,
-2.0984281,
2.22196472
]
] |
agm004275162
|
[
[
0.2728143450672273,
0.1084678214123745,
-2.584503e-9
],
[
-2.113678792960585,
-0.8403741896766446,
2.2219646900238827
],
[
7.118749827893358,
2.83033241826427,
-6.743938e-8
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Br",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.516125,
-0.1340887,
0.00000371
],
[
-0.1340887,
-3.232182,
0.00000147
],
[
0.00000371,
0.00000147,
-3.1788502
]
] | -9.139391 | -9.139391 |
[
-0.008,
0.139,
0.585
] |
[
[
-0.00461188,
-0.00183363,
0
],
[
0.00617171,
0.0024538,
0
],
[
-0.00155983,
-0.00062017,
0
]
] | 0.698842 |
[
9.451,
4.835,
14.405
] | 3.566869 |
pbe
| true |
8d69a5d1f87254adeeba5c0cf86db49e_107_Ni1Ag1Br1
| 107 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.07330393,
-0.23421113,
0.61265026
],
[
-1.67072857,
4.79603312,
0.61265026
],
[
1.23685281,
1.65824463,
4.03093298
]
] |
agm004275163
|
[
[
-0.21693788000000003,
3.2271388749999996,
2.32179162
],
[
0,
0,
0
],
[
1.7012876799999999,
2.2809109949999997,
0.61265026
],
[
3.15507837,
0.71201675,
2.32179162
]
] |
[{"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
] |
[
[
2.814464,
0.01855108,
0.19443902
],
[
0.01855108,
2.8254986,
0.26068377
],
[
0.19443905,
0.26068383,
2.7830544
]
] | -24.763594 | -24.763594 |
[
0.013,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.015102 |
[
12.39,
3.82,
3.82,
9.214
] | 4.611056 |
pbe
| true |
bf74e5a7edb6060c70135e4e72b05d66_12_Y1Os1Se2
| 12 |
[
"Ca",
"In",
"Se"
] | 3 |
ABC
|
CaInSe
|
Ca In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.10474359,
0,
0
],
[
2.5523718,
4.42083763,
0
],
[
2.5523718,
1.47361254,
4.16800569
]
] |
agm004275164
|
[
[
5.1047435949999995,
2.9472250850000004,
2.084002845
],
[
0,
0,
0
],
[
7.6571153925,
4.4208376275,
3.1260042675
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.9028068,
0,
0
],
[
0,
1.9028068,
0
],
[
0,
0,
1.9028068
]
] | -9.423232 | -9.423232 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
8.116,
3.722,
11.419
] | 1.043702 |
pbe
| true |
2eddd76b2d27e5586b9ebf9f7736ca7c_216_Ca1In1Se1
| 216 |
[
"Ag",
"Br",
"Ni"
] | 3 |
ABC
|
AgBrNi
|
Ni Ag Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.12948993,
0,
0
],
[
-2.06474497,
3.57624319,
0
],
[
0,
0,
3.8006044
]
] |
agm004275165
|
[
[
0,
0,
3.782295330357396
],
[
2.064744983980783,
1.1920810514125226,
1.877520351063212
],
[
-2.3980783006939223e-8,
2.3841621385874774,
1.9413930805733481
]
] |
[{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Br",
"Ni"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-3.0194087,
0,
0
],
[
0,
-3.0194087,
0
],
[
0,
0,
-3.4773986
]
] | -9.185721 | -9.185721 |
[
0,
0,
0
] |
[
[
0,
0,
0.00966313
],
[
0,
0,
0.00907745
],
[
0,
0,
-0.01874058
]
] | 0 |
[
9.441,
4.845,
14.537
] | 1.452473 |
pbe
| true |
92df6845069ec2bd026aff7f2389bc1f_156_Ni1Ag1Br1
| 156 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.30554319,
0.00165197,
0
],
[
2.4850088,
4.6875924,
0
],
[
-3.89527625,
-2.34462235,
2.73465906
]
] |
agm004275167
|
[
[
2.6527714675,
0.0008259024999999198,
1.36732953
],
[
0,
0,
0
],
[
1.2425042724999997,
2.3437961174999997,
1.36732953
],
[
3.895275995,
2.344622185,
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",
"As",
"Au"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.7473583,
0.45001477,
-4.8e-7
],
[
0.45001477,
5.2705894,
-2.9e-7
],
[
-4.8e-7,
-2.9e-7,
4.9997168
]
] | -22.340175 | -22.340174 |
[
0.711,
-0.011,
0.001,
0.008
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.800748 |
[
11.041,
2.669,
2.693,
9.719
] | 3.399164 |
pbe
| true |
ea52d1f97510b9e325b684e6d129e3e1_119_Re1As2Au1
| 119 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.76414463,
-0.00449094,
0
],
[
-1.26396265,
4.59341841,
0
],
[
0,
0,
2.87875315
]
] |
agm004275168
|
[
[
2.382072315,
-0.00224547,
1.439376575
],
[
-0.631981325,
2.296709205,
1.439376575
],
[
0,
0,
0
],
[
1.75009099,
2.294463735,
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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.298322,
-0.08894921,
0
],
[
-0.08894921,
7.2495503,
0
],
[
0,
0,
7.199645
]
] | -19.79599 | -19.79599 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.598,
2.259,
8.67,
8.67
] | 2.671237 |
pbe
| true |
6c1c8fe52ad1cd3a38a5beda4026b1b9_65_Ag1P1Pt2
| 65 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.16026167,
0,
0
],
[
0,
2.73979366,
0.2047692
],
[
0,
2.23117938,
7.13898235
]
] |
agm004275169
|
[
[
2.080130835,
4.086291575742815,
5.311821450574578
],
[
0,
3.976196212008441,
6.7909598395050645
],
[
2.080130835,
1.5409417826393348,
2.4823803738702637
],
[
0,
2.8240030346955525,
3.7742171417079633
]
] |
[{"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
] |
[
[
5.0970817,
0,
0
],
[
0,
5.1802006,
-0.02034085
],
[
0,
-0.02034064,
4.726348
]
] | -23.537178 | -23.537178 |
[
0,
0,
0,
0
] |
[
[
0,
0.00047035,
-0.00232536
],
[
0,
-0.00070199,
0.00830841
],
[
0,
0.00136765,
-0.00299996
],
[
0,
-0.00113602,
-0.00298309
]
] | 0.000003 |
[
11.188,
2.706,
2.679,
9.76
] | 2.084948 |
pbe
| true |
3d734c833fc416c1cdfa23dd031a7904_25_Re1As2Au1
| 6 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.98625717,
0,
0
],
[
0,
2.98625717,
0
],
[
0,
0,
8.13007284
]
] |
agm004275170
|
[
[
1.493128585,
1.493128585,
6.212862396180251
],
[
0,
0,
7.662006335238038
],
[
1.493128585,
1.493128585,
2.2382561259737437
],
[
0,
0,
4.212057323908696
]
] |
[{"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
] |
[
[
5.64124,
0,
0
],
[
0,
5.64124,
0
],
[
0,
0,
5.8250012
]
] | -23.57002 | -23.57002 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01717768
],
[
0,
0,
0.01097206
],
[
0,
0,
0.00086604
],
[
0,
0,
0.00533958
]
] | 0.000166 |
[
11.208,
2.808,
2.578,
9.656
] | 2.424921 |
pbe
| true |
644e02e05a985077c16edf0ff0951dec_99_Re1As2Au1
| 99 |
[
"Ca",
"In",
"Se"
] | 3 |
ABC
|
CaInSe
|
Ca In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.07907229,
0,
0
],
[
-2.03953615,
3.53258023,
0
],
[
0,
0,
6.15005904
]
] |
agm004275171
|
[
[
0,
0,
5.849970783680396
],
[
-2.372869485441712e-8,
2.3550534984419342,
4.239084404819616
],
[
2.039536163728695,
1.177526731558066,
2.211062891499989
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.0230572,
0,
0
],
[
0,
2.0230572,
0
],
[
0,
0,
2.3545182
]
] | -10.623145 | -10.623145 |
[
0,
0,
0
] |
[
[
0,
0,
0.00336723
],
[
0,
0,
-0.00036202
],
[
0,
0,
-0.00300521
]
] | 0.000023 |
[
8.142,
3.871,
11.244
] | 1.545677 |
pbe
| true |
341e2ff7d70f21aa45b25f3b8ce6c863_156_Ca1In1Se1
| 156 |
[
"Fe",
"Hg",
"W"
] | 4 |
A2BC
|
Fe2HgW
|
Fe2 Hg W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.83101488,
-0.15251871,
-4e-8
],
[
1.95194023,
4.4217526,
-4e-8
],
[
-3.39147818,
-2.13461734,
2.70245266
]
] |
agm004275172
|
[
[
0,
0,
0
],
[
0.9759698024999999,
2.2108761024999994,
1.35122629
],
[
3.391477555,
2.134616945,
-4e-8
],
[
2.4155071274999997,
-0.07625955250000016,
1.35122629
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"Fe",
"Fe",
"Hg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.11731,
0.24677736,
-0.00000138
],
[
0.24677736,
5.8805537,
-8.7e-7
],
[
-0.00000138,
-8.7e-7,
5.725225
]
] | -27.833406 | -27.833406 |
[
1.871,
1.985,
-0.037,
-0.476
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.248068 |
[
12.716,
12.705,
10.839,
9.961
] | 3.118747 |
pbe
| true |
aa018be221b23147d243970dcec02f30_119_Fe2Hg1W1
| 119 |
[
"Hg",
"Se",
"Si"
] | 4 |
A2BC
|
HgSe2Si
|
Si Hg Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50921679,
-0.00544576,
0.01867371
],
[
1.76282058,
3.03431965,
0.01867371
],
[
1.64231677,
0.94353853,
9.73616347
]
] |
agm004275173
|
[
[
1.7285885349999999,
0.993103105,
2.4433777224999997
],
[
1.6630434500520876,
0.955446355186866,
8.745272053060495
],
[
3.4364503899479124,
1.974298384813134,
5.877646861939505
],
[
5.185765605,
2.979309315,
7.3301331675
]
] |
[{"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",
"Se",
"Se",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.9450841,
-0.2446102,
0.12512302
],
[
-0.2446102,
2.2303183,
0.07188528
],
[
0.12512305,
0.07188529,
1.8960267
]
] | -13.649949 | -13.649949 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00072585,
-0.00041701,
-0.0042636
],
[
0.00072585,
0.00041701,
0.0042636
],
[
0,
0,
0
]
] | 0 |
[
10.408,
3.851,
3.851,
1.449
] | 0.306471 |
pbe
| true |
feba8bf848db6be78052ae5710c7db19_12_Si1Hg1Se2
| 12 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.35316809,
0.0200654,
0.04962746
],
[
4.45408504,
2.96950125,
0.04962746
],
[
1.90056668,
0.57935394,
4.13934083
]
] |
agm004275174
|
[
[
6.167509106657586,
1.8800554328396255,
2.113077792436244
],
[
2.9466201677193995,
0.8982247387604785,
0.6091829764417312
],
[
9.523406272625737,
2.9030409848792584,
0.4011786920459486
],
[
8.731447297997276,
2.6616263785206375,
3.3337090840760766
]
] |
[{"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",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.282323,
-0.00002651,
0.0781654
],
[
-0.00002651,
7.2824016,
0.02382733
],
[
0.07816554,
0.02382737,
7.182484
]
] | -20.651635 | -20.651634 |
[
0,
0,
0,
0
] |
[
[
-0.00319212,
-0.00097306,
0.00423366
],
[
0.00116107,
0.00035393,
-0.00368657
],
[
0.0020233,
0.00061677,
0.00112416
],
[
0.00000775,
0.00000236,
-0.00167124
]
] | 0 |
[
9.505,
2.364,
8.793,
8.711
] | 1.40368 |
pbe
| true |
7b062acc283e68380d63aab76e5c9a5c_8_Ag1P1Pt2
| 8 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.88269539,
-0.01983216,
0
],
[
-1.26315839,
2.59128479,
0
],
[
0,
0,
10.0742357
]
] |
agm004275175
|
[
[
0.8097684999999999,
1.285726315,
7.609157970802946
],
[
0,
0,
9.568828320389333
],
[
0.8097684999999999,
1.285726315,
2.8445156567066356
],
[
0,
0,
5.163087201358726
]
] |
[{"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
] |
[
[
5.248996,
0.06717924,
0
],
[
0.06717924,
5.31335,
0
],
[
0,
0,
5.4731846
]
] | -23.192417 | -23.192417 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.01410227
],
[
0,
0,
0.01834382
],
[
0,
0,
0.00447463
],
[
0,
0,
-0.00871618
]
] | 0.000209 |
[
11.171,
2.757,
2.613,
9.656
] | 3.143271 |
pbe
| true |
644e02e05a985077c16edf0ff0951dec_35_Re1As2Au1
| 35 |
[
"Ca",
"In",
"Se"
] | 3 |
ABC
|
CaInSe
|
Ca In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.72614181,
0.0001259,
-0.00013894
],
[
5.5240029,
3.83781682,
-0.00010345
],
[
1.20213966,
0.37716984,
3.81911182
]
] |
agm004275176
|
[
[
1.9551274921878001,
0.61304227640928,
3.55879991446324
],
[
7.639204009956998,
2.3935716816289565,
1.5937843772822604
],
[
5.060092527855203,
1.585668441961764,
2.4853969582544995
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.7394028,
-0.03861684,
0.04261839
],
[
-0.03861684,
1.785385,
-0.04572874
],
[
0.04261839,
-0.04572874,
1.7944164
]
] | -10.946728 | -10.946728 |
[
0,
0,
0
] |
[
[
0.00194835,
0.00061032,
-0.00067356
],
[
0.00097113,
0.00030421,
-0.00033573
],
[
-0.00291948,
-0.00091452,
0.00100928
]
] | 0.000002 |
[
8.146,
3.906,
11.263
] | 0.489857 |
pbe
| true |
341e2ff7d70f21aa45b25f3b8ce6c863_107_Ca1In1Se1
| 42 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.53401926,
-0.00316914,
0
],
[
0.16090825,
4.53116422,
0
],
[
0,
0,
3.25349384
]
] |
agm004275177
|
[
[
0.080454125,
2.26558211,
1.62674692
],
[
0,
0,
0
],
[
2.347463755,
2.26399754,
0
],
[
2.26700963,
-0.00158457,
1.62674692
]
] |
[{"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
] |
[
[
5.3766418,
0.09600167,
0
],
[
0.09600167,
5.369689,
0
],
[
0,
0,
5.288389
]
] | -22.760514 | -22.760513 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000031 |
[
11.065,
2.694,
2.694,
9.7
] | 2.788311 |
pbe
| true |
e93744a21299b00b3d9fc4abcf9fc9b3_123_Re1As2Au1
| 65 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.08101965,
0,
0
],
[
0,
3.08101965,
0
],
[
0,
0,
7.43321527
]
] |
agm004275178
|
[
[
1.540509825,
1.540509825,
5.5749114525
],
[
0,
0,
7.083998431018391
],
[
0,
0,
4.065824473981609
],
[
1.540509825,
1.540509825,
1.8583038175
]
] |
[{"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
] |
[
[
7.573302,
0,
0
],
[
0,
7.573302,
0
],
[
0,
0,
6.5969715
]
] | -24.079591 | -24.079592 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.02004868
],
[
0,
0,
0.02004868
],
[
0,
0,
0
]
] | -0.000009 |
[
11.304,
2.723,
2.723,
9.523
] | 1.450488 |
pbe
| true |
e93744a21299b00b3d9fc4abcf9fc9b3_123_Re1As2Au1
| 123 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.60254246,
0,
0
],
[
2.30127123,
3.98591869,
0
],
[
2.30127123,
1.32863956,
3.75796018
]
] |
agm004275179
|
[
[
2.30127123,
1.3286395625,
0.939490045
],
[
0,
0,
0
],
[
6.90381369,
3.9859186875,
2.818470135
],
[
4.60254246,
2.657279125,
1.87898009
]
] |
[{"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
] |
[
[
5.4955473,
0,
0
],
[
0,
5.4955473,
0
],
[
0,
0,
5.4955473
]
] | -21.667789 | -21.66779 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000325 |
[
11.018,
2.676,
2.628,
9.733
] | 3.886454 |
pbe
| true |
ea52d1f97510b9e325b684e6d129e3e1_216_Re1As2Au1
| 216 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
Ca2InSe
|
Ca2 In Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.93978364,
0,
0
],
[
0,
3.93925174,
0
],
[
0,
0,
8.722418
]
] |
agm004275180
|
[
[
0,
0,
7.3834108288406
],
[
1.96989182,
1.96962587,
2.2466080836961595
],
[
1.96989182,
1.96962587,
8.123509653400019
],
[
0,
0,
4.0525165212874
]
] |
[{"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
] |
[
[
1.5468537,
0,
0
],
[
0,
1.5811347,
0
],
[
0,
0,
1.9127718
]
] | -13.838951 | -13.838951 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00135312
],
[
0,
0,
-0.001337
],
[
0,
0,
0.00217857
],
[
0,
0,
-0.00219469
]
] | -0.002461 |
[
8.132,
8.118,
3.934,
11.341
] | 2.353572 |
pbe
| true |
da49063e35f2eafd5b4476e517bcdb0e_99_Ca2In1Se1
| 25 |
[
"Ca",
"In",
"Se"
] | 4 |
A2BC
|
CaInSe2
|
Ca In Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.96194253,
-0.01107518,
-0.00673842
],
[
6.76733056,
4.19474536,
-0.00673842
],
[
6.76733056,
1.92217761,
3.72842691
]
] |
agm004275181
|
[
[
11.103706033009596,
3.153872120745982,
1.918894453105313
],
[
0.37381884359429546,
0.10617867813832929,
0.0646017557837769
],
[
4.966697193038696,
1.4107296935585694,
0.8583231279396969
],
[
15.800683405357415,
4.48799119255712,
2.7306057681712135
]
] |
[{"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",
"Se",
"In"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.7282741,
-0.00396668,
-0.00241343
],
[
-0.00396668,
1.7411127,
-0.0006855
],
[
-0.00241343,
-0.0006855,
1.7418224
]
] | -14.626647 | -14.626647 |
[
0,
0,
0,
0
] |
[
[
0.00172551,
0.00049011,
0.0002982
],
[
-0.00129495,
-0.00036781,
-0.00022379
],
[
-0.00340205,
-0.00096631,
-0.00058793
],
[
0.00297149,
0.00084402,
0.00051352
]
] | -0.000003 |
[
8.169,
3.736,
3.876,
11.303
] | 2.904359 |
pbe
| true |
32c207685cfd058c1abe5a5806d649ca_160_Ca1In1Se2
| 160 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.5933098,
0,
0
],
[
0,
3.02513683,
-0.06641841
],
[
0,
1.66055886,
6.91520725
]
] |
agm004275182
|
[
[
0,
0.19520459659143782,
0.3487959567729306
],
[
1.7966549,
1.73259991446603,
1.3985090182275994
],
[
0,
1.7763956995242511,
3.4011169811832325
],
[
1.7966549,
3.3243433244182814,
5.124761303816237
]
] |
[{"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
] |
[
[
7.815158,
0,
0
],
[
0,
7.1664085,
0.05275382
],
[
0,
0.05275415,
6.5032496
]
] | -32.434786 | -32.434788 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00063499,
-0.04309042
],
[
0,
0.00327357,
0.04269812
],
[
0,
-0.00066673,
0.00094655
],
[
0,
-0.00197184,
-0.00055425
]
] | 0 |
[
12.528,
12.521,
3.879,
9.26
] | 2.889835 |
pbe
| true |
8cf9b1868b67c1ef18c0bd605218c98a_38_Y1Os2Se1
| 6 |
[
"Ag",
"Li",
"Se"
] | 3 |
ABC
|
AgLiSe
|
Li Ag Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.36339229,
0,
0
],
[
-2.18169615,
3.77880857,
0
],
[
0,
0,
3.9748347
]
] |
agm004275183
|
[
[
0,
0,
3.447878859820206
],
[
2.181696165150295,
1.259602844070638,
1.73569782566799
],
[
-2.5150294970741134e-8,
2.519205725929362,
2.766092754260151
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Li",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.0647404,
0,
0
],
[
0,
3.0647404,
0
],
[
0,
0,
2.9058132
]
] | -9.679543 | -9.679544 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00112607
],
[
0,
0,
0.00357538
],
[
0,
0,
-0.0024493
]
] | -0 |
[
9.521,
2.157,
3.83
] | 0.101086 |
pbe
| true |
7380ccd4901b0d1782ad5ba8a51cebd6_156_Li1Ag1Se1
| 156 |
[
"Li",
"Se",
"Ta"
] | 3 |
ABC
|
LiSeTa
|
Li Ta Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.10811925,
0.00215752,
0
],
[
3.08633045,
4.07031342,
0
],
[
-4.09722454,
-2.03623531,
2.2714277
]
] |
agm004275184
|
[
[
8.060502733536817,
4.005902085666503,
0
],
[
2.793163648355371,
1.388144195770904,
0
],
[
5.53523301810781,
2.750895598562592,
0
]
] |
[{"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"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Li",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.8737125,
-0.12114154,
1.5e-7
],
[
-0.12114154,
1.0572634,
8e-8
],
[
1.5e-7,
8e-8,
1.117469
]
] | -17.728462 | -17.728462 |
[
0,
0,
0
] |
[
[
0.00073163,
0.0003636,
0
],
[
-0.00405285,
-0.00201418,
0
],
[
0.00332122,
0.00165058,
0
]
] | -0.000002 |
[
2.396,
3.893,
8.725
] | 0.919913 |
pbe
| true |
7890e5b20e5dc02da61659775edac0c8_107_Li1Ta1Se1
| 107 |
[
"Cu",
"Hg",
"W"
] | 4 |
A2BC
|
CuHgW2
|
Cu Hg W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.7948093,
0.01690808,
0
],
[
-0.01746809,
2.79480585,
0
],
[
0,
0,
8.22280879
]
] |
agm004275185
|
[
[
1.388670605,
1.405856965,
2.0557021975
],
[
1.388670605,
1.405856965,
6.1671065925
],
[
0,
0,
0.24045260805849852
],
[
0,
0,
3.8709517869415015
]
] |
[{"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
] |
[
[
-2.4543705,
0.04555023,
0
],
[
0.04555023,
-2.4532497,
0
],
[
0,
0,
-2.449051
]
] | -27.821578 | -27.821577 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00464783
],
[
0,
0,
0.00464783
]
] | 0 |
[
15.386,
10.7,
9.977,
9.977
] | 0.721469 |
pbe
| true |
940f7497f74f91c48b2e34d66b519cb9_123_Cu1Hg1W2
| 65 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.16727774,
0,
0
],
[
0,
3.65852481,
-0.00553183
],
[
0,
-0.07011774,
4.21037974
]
] |
agm004275186
|
[
[
0,
0.2495611813889259,
4.167872578634586
],
[
0,
1.4745246136110741,
2.144931116365414
],
[
2.58363887,
0.8971017674999999,
1.0512119775
],
[
2.58363887,
2.6913053025,
3.1536359325
]
] |
[{"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
] |
[
[
4.93681,
0,
0
],
[
0,
5.6185827,
0.0931088
],
[
0,
0.09310853,
6.4204397
]
] | -31.804451 | -31.804451 |
[
0,
0,
0,
0
] |
[
[
0,
-0.02220576,
-0.00635189
],
[
0,
0.02220576,
0.00635189
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000004 |
[
12.512,
12.512,
3.895,
9.247
] | 3.030251 |
pbe
| true |
42c50b12c29d159fc7d8d4010f20f4a5_10_Y1Os2Se1
| 10 |
[
"As",
"Au",
"Re"
] | 4 |
A2BC
|
As2AuRe
|
Re As2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.23534708,
-0.09894623,
-0.05842018
],
[
7.65908735,
3.02805429,
-0.05842018
],
[
7.65908735,
1.41145598,
2.67961149
]
] |
agm004275187
|
[
[
17.665141335,
3.25542303,
1.9220783475
],
[
0.22587850940541782,
0.0416260525492404,
0.0245770007644113
],
[
11.550882380594583,
2.1286559674507597,
1.2568085642355888
],
[
5.888380445,
1.08514101,
0.6406927825000001
]
] |
[{"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
] |
[
[
5.9746094,
0.12378804,
0.07308737
],
[
0.12378804,
5.325701,
0.01346892
],
[
0.07308737,
0.01346892,
5.3108416
]
] | -24.290656 | -24.290657 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.01032537,
-0.00190281,
-0.00112346
],
[
0.01032537,
0.00190281,
0.00112346
],
[
0,
0,
0
]
] | 0.000005 |
[
11.283,
2.747,
2.747,
9.587
] | 1.821536 |
pbe
| true |
e93b808e22729f98663f22b331b28acc_166_Re1As2Au1
| 166 |
[
"Cu",
"K",
"Mn"
] | 4 |
A2BC
|
CuKMn2
|
K Mn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.09372602,
-0.018777,
-0.01100156
],
[
9.64928619,
2.96225143,
-0.01100156
],
[
9.64928619,
1.43860657,
2.5894914
]
] |
agm004275189
|
[
[
7.3480746,
1.0955202499999999,
0.64187207
],
[
22.0442238,
3.2865607499999996,
1.92561621
],
[
28.808203183198827,
4.29499857735641,
2.516466151579411
],
[
15.280244416801175,
2.2781229226435897,
1.3347662684205892
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"K",
"Mn",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.6909482,
0.08536021,
0.05001308
],
[
0.08536021,
0.13113081,
0.00745642
],
[
0.05001308,
0.00745642,
0.12277326
]
] | -20.179712 | -20.179712 |
[
0.153,
-0.059,
3.717,
3.717
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00782812,
0.00116709,
0.00068381
],
[
-0.00782812,
-0.00116709,
-0.00068381
]
] | 7.643814 |
[
15.336,
7.646,
11.393,
11.393
] | 2.507369 |
pbe
| true |
ddda1991a2a9c48a206ef235f0c169ef_166_K1Mn2Cu1
| 166 |
[
"Cu",
"K",
"Mn"
] | 4 |
A2BC
|
CuKMn2
|
K Mn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.1739366,
0.00642161,
-0.00153455
],
[
3.16993894,
5.29802053,
0.00153455
],
[
-3.82062977,
-4.15181905,
2.50653618
]
] |
agm004275190
|
[
[
3.5126223000000003,
-0.7465881850000002,
1.2525008149999999
],
[
2.01062347,
1.8992112749999994,
1.254035365
],
[
8.90327686219448,
5.0543178544853955,
3.716795255059857e-20
],
[
1.2919066778055202,
-1.2494736944853968,
2.50653618
]
] |
[{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"K",
"Mn",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.10242667,
-0.22560132,
0.01856891
],
[
-0.22560132,
0.16690235,
-0.03270976
],
[
0.01856891,
-0.03270976,
0.24316572
]
] | -20.305776 | -20.305777 |
[
0.107,
-0.014,
3.829,
3.829
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0024353,
0.0013825,
0
],
[
-0.0024353,
-0.0013825,
0
]
] | 8.110368 |
[
15.362,
7.635,
11.371,
11.371
] | 3.128786 |
pbe
| true |
07722622f28266a7e8feac7c5a68503b_71_K1Mn2Cu1
| 71 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSeY2
|
Y2 Os Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46796034,
0,
0
],
[
0,
3.47219891,
0.00776189
],
[
0,
3.44699982,
7.2338101
]
] |
agm004275191
|
[
[
1.73398017,
1.7297996825,
1.8103929975000002
],
[
1.73398017,
5.1893990475,
5.4311789925000005
],
[
0,
3.4698299385630436,
0.1309516324474475
],
[
0,
3.4619683364369562,
3.4975962525525524
]
] |
[{"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",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.7556713,
0,
0
],
[
0,
3.8479505,
0.13697001
],
[
0,
0.13696995,
3.3826964
]
] | -30.98546 | -30.98546 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0004907,
0.00133021
],
[
0,
-0.0004907,
-0.00133021
]
] | -0 |
[
12.503,
3.894,
9.181,
9.181
] | 0.763541 |
pbe
| true |
0ce0c96db37ebdfc98a071f3e71d49d2_123_Y2Os1Se1
| 10 |
[
"Ag",
"Li",
"Se"
] | 3 |
ABC
|
AgLiSe
|
Li Ag Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.80174593,
-0.0570447,
0.05144944
],
[
6.12732262,
2.78392832,
0.10828336
],
[
0.6744235,
-0.23572046,
2.83174758
]
] |
agm004275192
|
[
[
12.760957245914442,
2.6862421135878662,
0.1963879529945526
],
[
4.659844727608409,
0.7277693139801351,
1.9627624416099316
],
[
9.11175862647715,
1.8040353524319983,
0.9920627853955156
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Li",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.0257704,
-0.04331321,
0.03906506
],
[
-0.04331321,
3.487037,
0.33383802
],
[
0.03906506,
0.33383802,
3.556088
]
] | -8.904019 | -8.904019 |
[
0,
0,
0
] |
[
[
0.00257189,
0.00062176,
-0.00056078
],
[
0.0013235,
0.00031996,
-0.00028858
],
[
-0.00389539,
-0.00094172,
0.00084935
]
] | 0 |
[
9.463,
2.257,
3.73
] | 0.982061 |
pbe
| true |
4a332fd19acc5784f2dde9f463b9d227_42_Li1Ag1Se1
| 42 |
[
"Li",
"Se",
"Ta"
] | 3 |
ABC
|
LiSeTa
|
Li Ta Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.93347292,
-0.00838445,
0.0060916
],
[
6.02789045,
2.88987575,
0.01147718
],
[
0.90558255,
-0.89051743,
2.75806495
]
] |
agm004275193
|
[
[
12.88076107170926,
2.856272479473141,
0.0358911344834626
],
[
4.857331634146158,
0.3459045211556127,
1.859761190865836
],
[
9.09021658414458,
1.6702881693712464,
0.8975501846507015
]
] |
[{"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"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Li",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.8690242,
-0.07598584,
0.0552064
],
[
-0.07598584,
1.0175523,
-0.0798416
],
[
0.0552064,
-0.0798416,
0.9656666
]
] | -17.349488 | -17.34949 |
[
0,
0,
0
] |
[
[
-0.00052253,
-0.00016349,
0.00011878
],
[
-0.00302378,
-0.00094608,
0.00068736
],
[
0.00354632,
0.00110957,
-0.00080614
]
] | 0.000005 |
[
2.234,
3.881,
8.718
] | 0.999834 |
pbe
| true |
22b08396d0d1170c37b67882c3413b4f_42_Li1Ta1Se1
| 42 |
[
"Li",
"Se",
"Ta"
] | 3 |
ABC
|
LiSeTa
|
Li Ta Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.3214567,
0,
0
],
[
2.16072835,
3.74249129,
0
],
[
2.16072835,
1.2474971,
3.52845462
]
] |
agm004275194
|
[
[
0,
0,
0
],
[
4.3214567,
2.494994195,
1.76422731
],
[
6.482185049999999,
3.7424912924999996,
2.6463409650000003
]
] |
[{"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"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}]
|
[
"Li",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.8643365,
0,
0
],
[
0,
0.8643365,
0
],
[
0,
0,
0.8643365
]
] | -15.551398 | -15.551398 |
[
0.042,
0.001,
0.756
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.243138 |
[
2.38,
3.843,
8.861
] | 3.42789 |
pbe
| true |
bbb7ea51d81454174615bc734ec0ecb0_216_Li1Ta1Se1
| 216 |
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