elements
listlengths 1
9
| nsites
int32 1
320
| chemical_formula_anonymous
stringlengths 1
17
| chemical_formula_reduced
stringlengths 1
23
| chemical_formula_descriptive
stringlengths 1
34
| nelements
int8 1
9
| dimension_types
listlengths 3
3
| nperiodic_dimensions
int8 3
3
| lattice_vectors
listlengths 3
3
| immutable_id
stringlengths 4
13
| cartesian_site_positions
listlengths 1
320
| species
stringlengths 138
1.27k
| species_at_sites
listlengths 1
320
| last_modified
stringdate 2023-11-16 00:00:00
2025-06-27 00:00:00
| elements_ratios
listlengths 1
9
| stress_tensor
listlengths 3
3
⌀ | energy
float64 -2,082.14
807
| energy_corrected
float64 -2,214.04
800
| magnetic_moments
listlengths 1
320
⌀ | forces
listlengths 1
320
⌀ | total_magnetization
float64 -117.59
256
⌀ | charges
listlengths 1
296
⌀ | dos_ef
float64 -10.33
308
⌀ | functional
stringclasses 1
value | cross_compatibility
bool 1
class | bawl_fingerprint
stringlengths 37
62
⌀ | space_group_it_number
int32 1
230
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.14652539,
0,
0
],
[
0,
3.14652539,
0
],
[
0,
0,
8.39674276
]
] |
agm004275523
|
[
[
0,
0,
7.876726099348703
],
[
1.573262695,
1.573262695,
2.5640760550833455
],
[
1.573262695,
1.573262695,
5.826976988055051
],
[
0,
0,
4.724077757512902
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"P",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.2411408,
0,
0
],
[
0,
2.2411408,
0
],
[
0,
0,
2.1960056
]
] | -30.617067 | -30.617067 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00001627
],
[
0,
0,
-0.00351995
],
[
0,
0,
-0.00506258
],
[
0,
0,
0.00856626
]
] | 0.000255 |
[
9.237,
9.22,
2.415,
12.57
] | 3.326603 |
pbe
| true |
af851de8e021d198a529ad19e21dc1de_99_Y2P1Os1
| 99 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.01437972,
-0.00683475,
0
],
[
0.00562774,
5.01438122,
0
],
[
-2.51000004,
-2.50376956,
3.54613715
]
] |
agm004275524
|
[
[
0,
0,
0
],
[
0.0028157150000001074,
2.5071924474999996,
1.773068575
],
[
2.51000373,
2.5037732349999997,
0
],
[
2.5071917049999994,
-0.00341553750000001,
1.773068575
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Sb",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.0305965,
-0.00048878,
0.00000211
],
[
-0.00048878,
2.0305989,
0.00000211
],
[
0.00000211,
0.00000211,
2.0310926
]
] | -21.270222 | -21.270222 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000293 |
[
2.409,
2.354,
3.341,
9.761
] | 3.143482 |
pbe
| true |
8ce99700b0ef60bbfc5c4b451ddb19cb_216_Sb2Te1W1
| 119 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.38463425,
-0.0228193,
0
],
[
1.48784105,
5.17504934,
0
],
[
-3.43623781,
-2.57611514,
3.24818521
]
] |
agm004275525
|
[
[
0,
0,
0
],
[
3.4362376500000003,
2.57611502,
0
],
[
0.7439204450000003,
2.58752461,
1.624092605
],
[
2.6923170450000002,
-0.011409710000000128,
1.624092605
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Sb",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.9640253,
-0.00845069,
-1e-7
],
[
-0.00845069,
1.9689621,
-7e-8
],
[
-1e-7,
-7e-8,
1.9752972
]
] | -20.901201 | -20.901201 |
[
-0.009,
-0.009,
-0.003,
0.41
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.513011 |
[
2.363,
2.363,
3.347,
9.769
] | 4.305941 |
pbe
| true |
0d1c446d264d7a9551c3c6553484d728_139_Sb2Te1W1
| 139 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.79691887,
-0.01247744,
-0.00735689
],
[
9.18757281,
3.40121757,
-0.00735689
],
[
9.18757281,
1.6399858,
2.97972846
]
] |
agm004275526
|
[
[
0.38281243595398134,
0.0683321885654341,
0.040289716527271605
],
[
7.31955085376868,
1.3065430539308054,
0.7703580168977056
],
[
13.48731023367724,
2.4074908220560833,
1.4194938695657957
],
[
21.068423211600102,
3.7607228304476776,
2.2173804170092275
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Sb",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.5174434,
-0.06082286,
-0.0358621
],
[
-0.06082286,
1.84733,
-0.0064014
],
[
-0.0358621,
-0.0064014,
1.8544126
]
] | -23.16365 | -23.163649 |
[
0,
0,
0,
0
] |
[
[
-0.00258783,
-0.00046193,
-0.00027236
],
[
0.00180336,
0.0003219,
0.0001898
],
[
0.0014996,
0.00026768,
0.00015783
],
[
-0.00071514,
-0.00012765,
-0.00007527
]
] | -0.000035 |
[
2.434,
2.311,
3.428,
9.999
] | 2.448672 |
pbe
| true |
4385df4d14e1181c4aacd14a48b993d5_160_Sb2Te1W1
| 160 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.34234827,
0.02730948,
-0.00887762
],
[
5.05526404,
5.32495351,
0.00887761
],
[
-5.83709516,
-3.51396712,
2.73701618
]
] |
agm004275527
|
[
[
2.7084875175000005,
2.2435589425,
1.3729468925
],
[
5.544227220052059,
1.399545984686796,
2.7370161708197465
],
[
7.215096084947941,
3.114881380313204,
-5.8197464999325835e-9
],
[
3.8520296325000003,
-0.40526307249999993,
1.3640692775
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.7028109,
0.03178396,
0.01395472
],
[
0.03178396,
1.6429102,
-0.03231978
],
[
0.01395472,
-0.03231978,
1.6054798
]
] | -21.724771 | -21.724771 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00017177,
-0.00007416,
0
],
[
0.00017177,
0.00007416,
0
],
[
0,
0,
0
]
] | 0.000017 |
[
2.391,
3.335,
3.335,
9.99
] | 3.337303 |
pbe
| true |
e8434411a4bfdf1b55335fef814bebe7_71_Sb1Te2W1
| 71 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.29989231,
0.0093982,
0.00552084
],
[
9.7769005,
3.24038369,
0.00552084
],
[
9.7769005,
1.58256324,
2.82765107
]
] |
agm004275528
|
[
[
15.58702824348801,
2.523034561970307,
1.482120942604225
],
[
21.67174920215639,
3.507953626647001,
2.0606977066845076
],
[
29.52342787165013,
4.7788858622958355,
2.8072888598452996
],
[
7.852027957705471,
1.2709887740868562,
0.7466243658659675
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.0086317,
0.0175912,
0.0103337
],
[
0.0175912,
3.9028027,
0.00167269
],
[
0.0103337,
0.00167269,
3.9009378
]
] | -31.606727 | -31.606726 |
[
0,
0,
0,
0
] |
[
[
-0.00171046,
-0.00027687,
-0.00016264
],
[
-0.0034492,
-0.00055831,
-0.00032797
],
[
0.03444182,
0.00557501,
0.00327496
],
[
-0.02928216,
-0.00473983,
-0.00278435
]
] | 0.000005 |
[
2.403,
3.39,
10.081,
10.057
] | 3.145672 |
pbe
| true |
07e624e91cd12a51c9e4811a82e9434d_160_Sb1Te1W2
| 160 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.4576451,
0.00086229,
-0.00570337
],
[
1.83084676,
5.14138997,
0.00570337
],
[
-2.84450723,
-3.70465554,
2.82315944
]
] |
agm004275529
|
[
[
1.3152927300000001,
2.0039302799999996,
1.414431405
],
[
3.1286918999999997,
-0.5663335600000001,
1.408728035
],
[
-2.819819285947215,
-3.687237446032315,
2.82315944
],
[
3.619557985947215,
2.5537080360323148,
1.4709902364518078e-20
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.1476574,
-0.14233422,
-0.05571756
],
[
-0.14233422,
4.2489767,
0.07897102
],
[
-0.05571756,
0.07897102,
4.4448133
]
] | -28.671324 | -28.671324 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00122414,
-0.00086367,
0
],
[
0.00122414,
0.00086367,
0
]
] | -0.000001 |
[
2.483,
3.408,
9.937,
9.937
] | 3.530564 |
pbe
| true |
26ac12d2725e2532d957efc699392598_71_Sb1Te1W2
| 71 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.06116,
0.00849501,
0
],
[
-1.54109556,
4.82083366,
0
],
[
0,
0,
2.9504469
]
] |
agm004275530
|
[
[
-0.77054778,
2.41041683,
1.47522345
],
[
0,
0,
0
],
[
1.76003222,
2.414664335,
0
],
[
2.53058,
0.004247505,
1.47522345
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.42235,
0.0092187,
0
],
[
0.0092187,
-2.416422,
0
],
[
0,
0,
-3.1388204
]
] | -20.798093 | -20.798092 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000014 |
[
15.317,
11.552,
11.552,
9.94
] | 2.463433 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_65_In2Cu1W1
| 65 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.95902478,
0.02682551,
0
],
[
-1.08818619,
2.75179906,
0
],
[
0,
0,
8.93009227
]
] |
agm004275531
|
[
[
0.935419295,
1.3893122850000001,
6.6975692024999995
],
[
0,
0,
8.830847153751819
],
[
0,
0,
4.56429125124818
],
[
0.935419295,
1.3893122850000001,
2.2325230675
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.5919416,
-0.19693153,
0
],
[
-0.19693153,
-2.7518365,
0
],
[
0,
0,
-2.24147
]
] | -20.531997 | -20.531998 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00223254
],
[
0,
0,
-0.00223254
],
[
0,
0,
0
]
] | 0.000017 |
[
15.307,
11.549,
11.549,
9.891
] | 1.237935 |
pbe
| true |
e74f9266cacd681ab1d9d2d781ee1120_65_In2Cu1W1
| 65 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.55683231,
0,
0
],
[
0,
4.39879143,
-0.12683614
],
[
0,
0.16344703,
5.3299014
]
] |
agm004275532
|
[
[
1.778416155,
2.199395715,
-0.06341807
],
[
1.778416155,
0.081723515,
2.6649507
],
[
0,
0.1253833157400529,
4.084313986613654
],
[
0,
4.4368551442599475,
1.118751273386346
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.1556234,
0,
0
],
[
0,
2.9674187,
-0.07908325
],
[
0,
-0.07908321,
4.1074824
]
] | -34.983083 | -34.98308 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0010719,
-0.00632429
],
[
0,
-0.0010719,
0.00632429
]
] | 0 |
[
9.053,
2.485,
12.748,
12.748
] | 1.718847 |
pbe
| true |
1278768da0cb0012eb2a097e6dd3e775_47_Y1P1Os2
| 10 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.30830541,
0,
0
],
[
0,
5.37624891,
0
],
[
0,
0,
4.45952833
]
] |
agm004275533
|
[
[
1.654152705,
0,
2.229764165
],
[
0,
2.688124455,
2.229764165
],
[
0,
0,
0
],
[
1.654152705,
2.688124455,
0
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.300473,
0,
0
],
[
0,
4.4153056,
0
],
[
0,
0,
3.9375486
]
] | -28.660545 | -28.660545 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000036 |
[
2.47,
3.426,
9.944,
9.941
] | 4.147157 |
pbe
| true |
ae4d5d7bf456594cf1436af173bc6080_47_Sb1Te1W2
| 47 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgP2Pt
|
Ag P2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.50427821,
0,
0
],
[
2.2521391,
3.90081935,
0
],
[
2.2521391,
1.30027312,
3.67772775
]
] |
agm004275534
|
[
[
4.504278205,
2.600546235,
1.838863875
],
[
0,
0,
0
],
[
6.7564173075,
3.9008193525,
2.7582958125
],
[
2.2521391025,
1.3002731175,
0.9194319375
]
] |
[{"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",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.981312,
0,
0
],
[
0,
4.981312,
0
],
[
0,
0,
4.981312
]
] | -17.640594 | -17.640594 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 |
[
9.547,
2.287,
2.31,
8.68
] | 3.171516 |
pbe
| true |
3031483ec8f2d714461bf4be46b9066b_216_Ag1P2Pt1
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.51215316,
0,
0
],
[
0,
3.834783,
-0.01168123
],
[
0,
0.30342756,
5.40853798
]
] |
agm004275535
|
[
[
2.25607658,
1.03455264,
1.3492141875
],
[
2.25607658,
3.10365792,
4.0476425625
],
[
0,
3.7160677062539325,
0.43953813629390953
],
[
0,
2.187820573746067,
2.2472090087060903
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.2978873,
0,
0
],
[
0,
3.4401686,
0.15141866
],
[
0,
0.15141864,
3.4591525
]
] | -29.448724 | -29.448723 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.00498354,
-0.0032251
],
[
0,
-0.00498354,
0.0032251
]
] | 0.000004 |
[
2.494,
3.376,
10.131,
10.131
] | 2.756476 |
pbe
| true |
9ea0ca3b7a60f930f54379287fa9045d_10_Sb1Te1W2
| 10 |
[
"Cu",
"In",
"W"
] | 3 |
ABC
|
CuInW
|
In Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.44759804,
-0.01918393,
0.02025816
],
[
5.82985774,
2.7545855,
0.01406589
],
[
0.61774039,
0.1447962,
2.76999386
]
] |
agm004275536
|
[
[
0.686701776674155,
0.160118335460865,
2.753813740908755
],
[
4.56897518039658,
1.0226984234891967,
1.8429323180364443
],
[
8.257259602929265,
1.8421772110499386,
0.9775657110548008
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.68436,
0.13183993,
-0.13922259
],
[
0.13183993,
-3.2841299,
-0.06471987
],
[
-0.13922259,
-0.06471987,
-3.2770724
]
] | -18.370334 | -18.370335 |
[
0,
0,
0
] |
[
[
-0.00496175,
-0.00110242,
0.00116416
],
[
0.00361768,
0.00080379,
-0.0008488
],
[
0.00134408,
0.00029863,
-0.00031535
]
] | 0.000005 |
[
15.335,
11.598,
9.965
] | 1.189277 |
pbe
| true |
8ff250a8d3159b5eb8e233de45874d92_107_In1Cu1W1
| 42 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
K2SeW
|
K2 W Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.5798183,
0,
0
],
[
0,
4.5798183,
0
],
[
0,
0,
5.24838552
]
] |
agm004275537
|
[
[
0,
0,
0
],
[
2.28990915,
2.28990915,
0
],
[
2.28990915,
0,
2.62419276
],
[
0,
2.28990915,
2.62419276
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"K",
"K",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.6678597,
0,
0
],
[
0,
1.6678597,
0
],
[
0,
0,
1.939875
]
] | -14.813105 | -14.813105 |
[
0.018,
0.018,
-0.046,
2.878
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.956486 |
[
7.607,
7.607,
3.74,
9.775
] | 1.503595 |
pbe
| true |
a70b2dbf704dcec3d2603010cbf9ea0e_123_K2W1Se1
| 123 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
K2SeW
|
K2 W Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.54414905,
0,
0
],
[
0,
4.54327026,
0
],
[
0,
0,
5.76035182
]
] |
agm004275538
|
[
[
0,
0,
0.04976534987500781
],
[
0,
0,
2.8304105601249923
],
[
2.272074525,
2.27163513,
1.440087955
],
[
2.272074525,
2.27163513,
4.320263865
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}]
|
[
"K",
"K",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.0228589,
0,
0
],
[
0,
2.0408037,
0
],
[
0,
0,
1.7482065
]
] | -15.187323 | -15.187323 |
[
0.023,
0.023,
-0.01,
2.912
] |
[
[
0,
0,
-0.00042286
],
[
0,
0,
0.00042286
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.153804 |
[
7.598,
7.598,
3.794,
9.777
] | 2.285084 |
pbe
| true |
a70b2dbf704dcec3d2603010cbf9ea0e_123_K2W1Se1
| 47 |
[
"Pb",
"Sb",
"Ta"
] | 4 |
A2BC
|
PbSb2Ta
|
Ta Sb2 Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.2354283,
0.03866715,
0.00531299
],
[
6.49413376,
5.064583,
-0.00531302
],
[
-7.28792802,
-2.77344242,
2.64913653
]
] |
agm004275539
|
[
[
4.10806548364946,
2.706373730061747,
1.3219117458246505
],
[
7.046481427295212,
2.192901919640923,
2.6491365008048153
],
[
3.103460833823671,
-0.45628984145757245,
1.3272247546440143
],
[
0.7021134925272818,
-0.005187642212595822,
2.649136513726519
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Pb",
"Sb",
"Sb",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.3565378,
-0.03467842,
0.02988913
],
[
-0.03467842,
2.4446154,
-0.08626537
],
[
0.02988913,
-0.08626537,
2.4408245
]
] | -22.895523 | -22.895523 |
[
0,
0,
0,
0
] |
[
[
-0.0019534,
-0.00067678,
0
],
[
0.0029489,
0.00102168,
0
],
[
-0.00320692,
-0.00111108,
0
],
[
0.00221142,
0.00076618,
0
]
] | -0.000002 |
[
11.899,
2.494,
2.459,
8.743
] | 2.46886 |
pbe
| true |
11bd33ef2a734202fb3ce94be0f57553_44_Ta1Sb2Pb1
| 44 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgPPt2
|
Ag P Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.80526541,
0.00015146,
0
],
[
1.41641041,
4.5917706,
0
],
[
-3.11083764,
-2.29596083,
2.85338898
]
] |
agm004275540
|
[
[
0.7082053399999999,
2.2958854000000004,
1.42669449
],
[
2.402632839999999,
0.00007583000000010998,
1.42669449
],
[
0,
0,
0
],
[
3.11083791,
2.29596103,
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
] |
[
[
7.4081645,
0.07857056,
6.8e-7
],
[
0.07857056,
7.3596973,
5e-7
],
[
6.8e-7,
5e-7,
7.30171
]
] | -19.839064 | -19.839064 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.585,
2.251,
8.677,
8.677
] | 1.582882 |
pbe
| true |
f628bad8e4deea3f8e3e866db6d0f81a_139_Ag1P1Pt2
| 139 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.06091751,
0.00002044,
-1e-8
],
[
2.13801329,
4.58713257,
-1e-8
],
[
-3.59946825,
-2.29357833,
2.71959791
]
] |
agm004275541
|
[
[
0,
0,
0
],
[
3.5994654,
2.293576505,
-1e-8
],
[
1.0690052199999998,
2.2935653725,
1.359798945
],
[
2.5304573300000004,
0.000009307500000055313,
1.359798945
]
] |
[{"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
] |
[
[
6.9941177,
0.12135498,
-0.00000717
],
[
0.12135498,
6.8809943,
-0.00000457
],
[
-0.00000717,
-0.00000457,
6.8036404
]
] | -21.938314 | -21.938314 |
[
0.062,
0.062,
2.96,
1.358
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.565734 |
[
9.591,
9.591,
12.511,
11.238
] | 4.590269 |
pbe
| true |
d72f79ae32c9a8e0163c4c5f4ce865f0_139_Fe1Tc1Ag2
| 139 |
[
"Ba",
"Fe",
"Mg"
] | 4 |
A2BC
|
BaFe2Mg
|
Ba Mg Fe2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.63102513,
0,
0
],
[
0,
3.62710502,
0
],
[
0,
0,
7.0343041
]
] |
agm004275542
|
[
[
1.815512565,
1.81355251,
5.275728075
],
[
0,
0,
0.6697493881957489
],
[
0,
0,
2.8474026618042507
],
[
1.815512565,
1.81355251,
1.758576025
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}]
|
[
"Ba",
"Fe",
"Fe",
"Mg"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.052705,
0,
0
],
[
0,
3.232943,
0
],
[
0,
0,
3.357456
]
] | -18.230246 | -18.230246 |
[
-0.052,
2.637,
2.637,
-0.039
] |
[
[
0,
0,
0
],
[
0,
0,
0.00328414
],
[
0,
0,
-0.00328414
],
[
0,
0,
0
]
] | 5.243087 |
[
8.043,
12.642,
12.642,
6.33
] | 4.122875 |
pbe
| true |
52a1332f8287f4f887dbc450e228aa53_123_Ba1Mg1Fe2
| 47 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.19040267,
0,
0
],
[
0,
2.79588658,
0.01688768
],
[
0,
1.36946814,
5.23409279
]
] |
agm004275543
|
[
[
0,
1.8911407742747417,
5.173539361093801
],
[
2.095201335,
0.5193596055963058,
1.3031672235291587
],
[
0,
1.9090617284328433,
2.4839209110258182
],
[
2.095201335,
3.2979381116961086,
4.149935999351222
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.2017446,
0,
0
],
[
0,
-5.6624885,
-0.22739615
],
[
0,
-0.2273962,
-4.455644
]
] | -22.278439 | -22.278439 |
[
0,
0,
0,
0
] |
[
[
0,
0.01735185,
0.00450264
],
[
0,
-0.00860744,
0.00068432
],
[
0,
-0.00360916,
-0.00136912
],
[
0,
-0.00513525,
-0.00381784
]
] | 0.000165 |
[
15.358,
15.351,
11.585,
9.935
] | 2.972421 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_38_In1Cu2W1
| 6 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.5007714,
0.00732632,
0.00083794
],
[
2.61086036,
4.84168854,
-0.00083794
],
[
-3.3211272,
-3.65352706,
2.4249525
]
] |
agm004275544
|
[
[
-3.2517021772556878,
-3.612025796517718,
2.4249525
],
[
3.9863908572556883,
2.3830061665177182,
-1.38335005916701e-20
],
[
3.1177300400000005,
-0.610846655,
1.2128952199999998
],
[
1.6727745200000002,
1.806334455,
1.21205728
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.862358,
0.02388715,
-0.06616501
],
[
0.02388715,
-4.888038,
0.11068776
],
[
-0.06616501,
0.11068776,
-4.7501225
]
] | -21.728091 | -21.728092 |
[
0,
0,
0,
0
] |
[
[
-0.00098903,
-0.00059123,
0
],
[
0.00098903,
0.00059123,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000029 |
[
15.31,
15.31,
11.687,
9.995
] | 2.332817 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_71_In1Cu2W1
| 71 |
[
"Cu",
"In",
"W"
] | 3 |
ABC
|
CuInW
|
In Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.90718471,
0,
0
],
[
-1.45359236,
2.51769581,
0
],
[
0,
0,
6.90686615
]
] |
agm004275545
|
[
[
0,
0,
6.838221777287594
],
[
1.4535923678692568,
0.8392319282743473,
2.2510132244447636
],
[
-1.7869256958375804e-8,
1.678463881725653,
4.724497298267642
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.5985548,
0,
0
],
[
0,
-2.5985548,
0
],
[
0,
0,
-2.8207219
]
] | -18.30369 | -18.30369 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00091245
],
[
0,
0,
0.00445054
],
[
0,
0,
-0.00353809
]
] | -0.000006 |
[
15.309,
11.615,
9.948
] | 1.751179 |
pbe
| true |
8ff250a8d3159b5eb8e233de45874d92_156_In1Cu1W1
| 156 |
[
"Cu",
"In",
"W"
] | 3 |
ABC
|
CuInW
|
In Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42028818,
0,
0
],
[
2.21014409,
3.82808186,
0
],
[
2.21014409,
1.27602729,
3.60915019
]
] |
agm004275546
|
[
[
0,
0,
0
],
[
4.42028818,
2.552054575,
1.804575095
],
[
6.63043227,
3.8280818625,
2.7068626425
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.7477975,
0,
0
],
[
0,
-2.7477975,
0
],
[
0,
0,
-2.7477975
]
] | -16.034558 | -16.03456 |
[
0,
0,
-0.002
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.002335 |
[
15.296,
11.649,
9.942
] | 3.260495 |
pbe
| true |
6bdce2563b9483b9c82a3d0b013b0e34_216_In1Cu1W1
| 216 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
-1.89297718,
1.89297718,
4.76952631
],
[
1.89297718,
-1.89297718,
4.76952631
],
[
1.89297718,
1.89297718,
-4.76952631
]
] |
agm004275547
|
[
[
0,
0,
0
],
[
0,
0,
4.76952631
],
[
0,
1.89297718,
2.384763155
],
[
1.89297718,
0,
2.384763155
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.458158,
0,
0
],
[
0,
4.458158,
0
],
[
0,
0,
3.691737
]
] | -33.391535 | -33.391533 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000027 |
[
9.53,
2.447,
12.449,
12.449
] | 4.585186 |
pbe
| true |
ad815d59367e573c9580b8c0a91a75da_139_Y1P1Os2
| 139 |
[
"K",
"Se",
"Si"
] | 4 |
A2BC
|
KSeSi2
|
K Si2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.04620199,
0.02099082,
0
],
[
3.23158654,
5.11017098,
0
],
[
-4.63889389,
-2.56558069,
2.90782705
]
] |
agm004275548
|
[
[
1.6157934574999997,
2.5550855950000004,
1.453913525
],
[
3.0231011824999996,
0.010495515000000122,
1.453913525
],
[
0,
0,
0
],
[
4.638894265,
2.5655809,
0
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"K",
"Se",
"Si",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.86441725,
0.09016514,
9e-8
],
[
0.09016514,
0.75125396,
5e-8
],
[
9e-8,
5e-8,
0.7013877
]
] | -13.764887 | -13.764887 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
7.676,
3.789,
1.479,
1.479
] | 1.80904 |
pbe
| true |
93586d36978f51e0e8267aac0c836703_139_K1Si2Se1
| 139 |
[
"K",
"Se",
"Si"
] | 4 |
A2BC
|
KSeSi2
|
K Si2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.96982096,
0.00119604,
0.01055256
],
[
2.65687366,
5.34600658,
-0.01055255
],
[
-3.60734705,
-3.8126013,
2.84429145
]
] |
agm004275549
|
[
[
3.33791061,
-0.568901975,
1.4274220075
],
[
1.6814369599999999,
2.103503295,
1.4168694525
],
[
-3.2328715533759897,
-3.5804850092446294,
2.8442914504340893
],
[
3.938871813375989,
2.4414850192446296,
4.565910799789659e-9
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"K",
"Se",
"Si",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.99820054,
0.07804636,
-0.00737037
],
[
0.07804636,
0.92066413,
0.01188982
],
[
-0.00737037,
0.01188982,
0.88535285
]
] | -14.371723 | -14.371723 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00183049,
0.00113462,
0
],
[
-0.00183049,
-0.00113462,
0
]
] | -0.000003 |
[
7.619,
3.83,
1.503,
1.503
] | 1.638744 |
pbe
| true |
aa14e91c1ca1f22d0133eb5592590cef_71_K1Si2Se1
| 71 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
-1.54834915,
2.14600341,
4.63077443
],
[
1.54834915,
-2.14600341,
4.63077443
],
[
1.54834915,
2.14600341,
-4.63077443
]
] |
agm004275550
|
[
[
0,
0,
0
],
[
1.54834915,
0,
1.7977978698733463
],
[
0,
0,
4.63077443
],
[
0,
2.14600341,
2.8329765601266543
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
6.893138,
0,
0
],
[
0,
6.7631626,
0
],
[
0,
0,
7.5691805
]
] | -24.082239 | -24.08224 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00536961
],
[
0,
0,
0
],
[
0,
0,
0.00536961
]
] | -0.000002 |
[
2.312,
8.791,
8.69,
8.791
] | 3.109234 |
pbe
| true |
9671e59faf506f3845e8ebe84ee59d90_71_P1Pt3
| 71 |
[
"Hg",
"Se",
"Tc"
] | 3 |
ABC
|
HgSeTc
|
Tc Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.45378437,
0,
0
],
[
2.22689219,
3.85709041,
0
],
[
2.22689219,
1.2856968,
3.63649971
]
] |
agm004275551
|
[
[
0,
0,
0
],
[
4.453784375,
2.571393605,
1.818249855
],
[
6.6806765624999995,
3.8570904075000003,
2.7273747825
]
] |
[{"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": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}]
|
[
"Hg",
"Se",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.135922,
0,
0
],
[
0,
4.135922,
0
],
[
0,
0,
4.135922
]
] | -12.423435 | -12.423435 |
[
0.033,
-0.014,
0.496
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.564504 |
[
10.593,
3.723,
11.317
] | 2.758062 |
pbe
| true |
cb08309f7f0c7a7b05147094cb49abee_216_Tc1Hg1Se1
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.7062238,
0.00693082,
0.01172296
],
[
3.63006268,
2.99520206,
0.01172296
],
[
1.10316964,
0.39728264,
5.43601502
]
] |
agm004275553
|
[
[
7.07959209,
2.5495616400000003,
4.094595705
],
[
2.35986403,
0.84985388,
1.3648652350000001
],
[
0.0247038962457008,
0.0088965727879768,
0.0279508602023356
],
[
4.695024163754298,
1.690811187212023,
2.7017796097976645
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.7320056,
-0.00052855,
0.27598235
],
[
-0.00052855,
4.7332826,
0.09938906
],
[
0.2759826,
0.09938915,
4.3634815
]
] | -30.055002 | -30.055002 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00318847,
-0.00114826,
0.00331237
],
[
0.00318847,
0.00114826,
-0.00331237
]
] | 0.000012 |
[
2.491,
3.444,
9.971,
9.971
] | 3.627734 |
pbe
| true |
dc327c101aae8e6ef8a4c25ff2f27785_12_Sb1Te1W2
| 12 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.28447835,
0.00734004,
0.002954
],
[
4.93495613,
5.35816076,
-0.002954
],
[
-5.71098902,
-3.59082172,
2.74850711
]
] |
agm004275554
|
[
[
3.7024474342011007,
2.679774507685536,
1.372776555
],
[
11.93696722209039,
5.241470649442016,
1.9006004671195952e-20
],
[
2.923770646037965,
-0.8533819798050242,
1.3757305549999999
],
[
6.274411755476197,
2.7550670490224634,
-8.882770814011565e-20
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.8700399,
0.0408389,
-0.10464193
],
[
0.0408389,
1.7949648,
0.23830917
],
[
-0.10464193,
0.23830917,
1.9642615
]
] | -21.617833 | -21.617834 |
[
0,
0,
0,
0
] |
[
[
0.00090446,
0.00039714,
0
],
[
0.00171431,
0.00075275,
0
],
[
0.00108028,
0.00047434,
0
],
[
-0.00369905,
-0.00162424,
0
]
] | 0.000324 |
[
2.356,
3.35,
3.378,
9.948
] | 2.857606 |
pbe
| true |
acd761d2c82ae75684661e58a8b6208a_44_Sb1Te2W1
| 44 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.38479998,
0.00193245,
0.00443021
],
[
2.6343532,
4.69640902,
-0.00443021
],
[
-3.38228116,
-3.41984029,
2.4209421
]
] |
agm004275555
|
[
[
7.8995421374876695,
4.628262559086165,
4.8922328069256357e-20
],
[
3.10441729380302,
-0.4767347964055597,
1.212686155
],
[
4.122006801605768,
2.4150424690611088,
-1.2553690373371395e-19
],
[
1.5396356372950755,
1.7594432002417006,
1.2082559449999999
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.0976877,
-0.01324765,
-0.05807855
],
[
-0.01324765,
-5.082838,
0.09912575
],
[
-0.05807855,
0.09912575,
-4.9577794
]
] | -22.108669 | -22.10867 |
[
0,
0,
0,
0
] |
[
[
0.0058199,
0.00340982,
0
],
[
-0.00160456,
-0.00094009,
0
],
[
-0.00492695,
-0.00288665,
0
],
[
0.00071161,
0.00041692,
0
]
] | -0.000091 |
[
15.351,
15.358,
11.598,
9.924
] | 3.452737 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_44_In1Cu2W1
| 44 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82655114,
0,
0
],
[
2.41327557,
4.1799159,
0
],
[
2.41327557,
1.3933053,
3.9408625
]
] |
agm004275556
|
[
[
4.82655114,
2.7866106,
1.97043125
],
[
2.41327557,
1.3933053,
0.985215625
],
[
0,
0,
0
],
[
7.23982671,
4.1799159,
2.9556468750000002
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.2626452,
0,
0
],
[
0,
4.2626452,
0
],
[
0,
0,
4.2626452
]
] | -28.699291 | -28.699291 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000127 |
[
2.433,
3.372,
9.894,
9.918
] | 4.405155 |
pbe
| true |
9ea0ca3b7a60f930f54379287fa9045d_216_Sb1Te1W2
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.24200013,
0,
0
],
[
0,
3.24200013,
0
],
[
0,
0,
8.20280907
]
] |
agm004275557
|
[
[
0,
0,
3.591390615612034
],
[
1.621000065,
1.621000065,
6.714374994478497
],
[
0,
0,
0.24433231613882944
],
[
1.621000065,
1.621000065,
1.754115760798731
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.24697,
0,
0
],
[
0,
4.24697,
0
],
[
0,
0,
3.9890366
]
] | -31.786558 | -31.786558 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00046857
],
[
0,
0,
0.00007009
],
[
0,
0,
-0.01895162
],
[
0,
0,
0.01841296
]
] | 0.000001 |
[
2.402,
3.353,
10.108,
10.078
] | 3.107486 |
pbe
| true |
dc327c101aae8e6ef8a4c25ff2f27785_99_Sb1Te1W2
| 99 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.09443218,
-0.01279199,
0
],
[
1.34427148,
4.91389226,
0
],
[
-3.21935348,
-2.45055139,
3.09579776
]
] |
agm004275558
|
[
[
3.21935183,
2.450550135,
0
],
[
2.547215265,
-0.00639662250000006,
1.54789888
],
[
0,
0,
0
],
[
0.6721349149999998,
2.4569455025,
1.54789888
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.4877105,
-0.00946178,
-0.0000024
],
[
-0.00946178,
4.4929385,
-0.00000183
],
[
-0.0000024,
-0.00000183,
4.5001326
]
] | -29.466975 | -29.466974 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
2.454,
3.388,
9.917,
9.931
] | 3.013668 |
pbe
| true |
9ea0ca3b7a60f930f54379287fa9045d_119_Sb1Te1W2
| 119 |
[
"P",
"Pt"
] | 2 |
AB
|
PPt
|
P Pt
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.10515544,
0,
0
],
[
0,
3.10515544,
0
],
[
0,
0,
3.10515544
]
] |
agm004275559
|
[
[
0,
0,
0
],
[
1.55257772,
1.55257772,
1.55257772
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.5,
0.5
] |
[
[
5.184684,
0,
0
],
[
0,
5.184684,
0
],
[
0,
0,
5.184684
]
] | -11.254931 | -11.254931 |
[
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
2.325,
8.694
] | 1.687781 |
pbe
| true |
eac299b10f46514d6c10b879b7178a19_221_P1Pt1
| 221 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.17546111,
0.00626143,
0.03631665
],
[
4.12641445,
3.12380228,
0.03631665
],
[
1.97014178,
0.66294902,
4.92090723
]
] |
agm004275560
|
[
[
5.525444493201703,
1.8593017265026333,
2.763981032141721
],
[
2.931939201070629,
0.9865920516236865,
1.0341409963297403
],
[
0.390595841093863,
0.1314347691967565,
0.31952808022002455
],
[
8.060046547951142,
2.7121905723480704,
3.372660637825775
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.3418365,
-0.09742151,
-0.08919502
],
[
-0.09742151,
4.5985703,
-0.03001396
],
[
-0.08919518,
-0.03001401,
4.606717
]
] | -30.845661 | -30.845661 |
[
0,
0,
0,
0
] |
[
[
0.00190935,
0.00064249,
0.00088279
],
[
-0.0006507,
-0.00021896,
0.00390401
],
[
-0.01018421,
-0.00342697,
0.00859222
],
[
0.00892556,
0.00300344,
-0.01337901
]
] | 0.000003 |
[
2.473,
3.416,
9.994,
10.036
] | 2.197165 |
pbe
| true |
26ac12d2725e2532d957efc699392598_8_Sb1Te1W2
| 8 |
[
"P",
"Pt"
] | 4 |
A3B
|
PPt3
|
P Pt3
| 2 |
[
1,
1,
1
] | 3 |
[
[
3.98632303,
0,
0
],
[
0,
3.98632303,
0
],
[
0,
0,
4.08623479
]
] |
agm004275561
|
[
[
0,
0,
0.25287463772410285
],
[
1.993161515,
0,
1.5323766611687655
],
[
1.993161515,
1.993161515,
3.507690549363077
],
[
0,
1.993161515,
1.5323766611687655
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
6.946808,
0,
0
],
[
0,
6.946808,
0
],
[
0,
0,
6.9209156
]
] | -23.638577 | -23.638577 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00157719
],
[
0,
0,
-0.0001232
],
[
0,
0,
-0.00133079
],
[
0,
0,
-0.0001232
]
] | 0 |
[
2.334,
8.799,
8.604,
8.799
] | 2.462094 |
pbe
| true |
a5e152542d39efdac7d7a773c9f6ce8c_99_P1Pt3
| 99 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.33115116,
0,
0
],
[
0,
3.33115116,
0
],
[
0,
0,
6.66585094
]
] |
agm004275562
|
[
[
1.66557558,
1.66557558,
1.666462735
],
[
1.66557558,
1.66557558,
4.999388205000001
],
[
0,
0,
0.009939850287690401
],
[
0,
0,
3.32298561971231
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.5506516,
0,
0
],
[
0,
4.5506516,
0
],
[
0,
0,
5.2416935
]
] | -30.360251 | -30.36025 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00125161
],
[
0,
0,
-0.00125161
]
] | 0.000031 |
[
2.496,
3.424,
10.003,
10.003
] | 3.243933 |
pbe
| true |
53e814ba63876254eab9077d9675d075_123_Sb1Te1W2
| 123 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTeW2
|
Sb Te W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.13473978,
0.00807095,
0
],
[
-1.37020355,
2.81943272,
0
],
[
0,
0,
8.95970672
]
] |
agm004275563
|
[
[
0.8822681149999999,
1.413751835,
2.23992668
],
[
0.8822681149999999,
1.413751835,
6.71978004
],
[
0,
0,
0.040659955468964795
],
[
0,
0,
4.439193404531035
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.35853,
0.14983484,
0
],
[
0.14983484,
4.5051203,
0
],
[
0,
0,
4.0651536
]
] | -28.650892 | -28.650892 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00098819
],
[
0,
0,
-0.00098819
]
] | 0.000148 |
[
2.489,
3.398,
9.93,
9.93
] | 4.599004 |
pbe
| true |
0e9cb290eca9855fa4cd3d2e57d4f982_65_Sb1Te1W2
| 65 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.22234818,
-0.0010474,
-0.00125063
],
[
4.08040685,
3.25932532,
-0.00125063
],
[
1.85764797,
0.6506388,
6.12432743
]
] |
agm004275564
|
[
[
8.887438554890462,
3.1128138617094647,
0.7757021083908358
],
[
8.643511824543321,
3.0273788402108925,
4.696860990361467
],
[
6.294022321387746,
2.204473179643632,
2.8979371008958847
],
[
2.2183868291784705,
0.7769871184360104,
0.8097377953518131
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Sb",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.8500612,
-0.00886612,
0.06976931
],
[
-0.00886612,
1.8722696,
0.02443661
],
[
0.0697694,
0.02443664,
1.7621125
]
] | -23.334487 | -23.334486 |
[
0,
0,
0,
0
] |
[
[
0.00370136,
0.0012964,
-0.00154764
],
[
0.00099545,
0.00034865,
-0.00130367
],
[
0.00010168,
0.00003561,
0.0012121
],
[
-0.00479849,
-0.00168066,
0.00163921
]
] | 0.000003 |
[
2.434,
2.384,
3.356,
10.034
] | 1.176608 |
pbe
| true |
6ca495fbd85a1ec84a31761ecb42e397_8_Sb2Te1W1
| 8 |
[
"K",
"Se",
"Si"
] | 4 |
A2BC
|
KSeSi2
|
K Si2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.00790064,
-0.02418088,
-0.0143315
],
[
8.30872429,
3.47964931,
-0.0143315
],
[
8.30872429,
1.65797519,
3.05929452
]
] |
agm004275565
|
[
[
6.406337305000001,
1.278360905,
0.75765788
],
[
19.219011915000003,
3.835082715,
2.27297364
],
[
0.509729196544552,
0.101714575111592,
0.060284109943231995
],
[
12.302945413455449,
2.455007234888408,
1.455031650056768
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"K",
"Se",
"Si",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.87989473,
0.01543014,
0.00914512
],
[
0.01543014,
0.8056477,
0.00182487
],
[
0.00914512,
0.00182487,
0.8036502
]
] | -13.616562 | -13.616562 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00266491,
-0.00053177,
-0.00031517
],
[
0.00266491,
0.00053177,
0.00031517
]
] | -0.000293 |
[
7.594,
3.772,
1.537,
1.537
] | 5.418223 |
pbe
| true |
8f9c4a27dc82a8dcedc01e84914d77e9_166_K1Si2Se1
| 166 |
[
"P",
"Pt"
] | 4 |
A3B
|
P3Pt
|
P3 Pt
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.26907366,
-0.05399534,
2e-8
],
[
-0.82759601,
4.1884353,
2e-8
],
[
-1.72073669,
-2.06721741,
3.31565737
]
] |
agm004275566
|
[
[
-0.4137969375,
2.094218935,
1.657828705
],
[
1.720738825,
2.06721998,
2e-8
],
[
2.1345378975,
-0.0269963849999999,
1.657828705
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
2.6806524,
-0.16438854,
0.00000183
],
[
-0.16438854,
2.6199992,
0.0000022
],
[
0.00000183,
0.0000022,
2.8174932
]
] | -20.492683 | -20.492683 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
2.31,
2.338,
2.31,
8.71
] | 2.113405 |
pbe
| true |
af423a86468a0dedfb05f188252b5677_139_P3Pt1
| 139 |
[
"Co",
"Rh",
"Sr"
] | 4 |
A2BC
|
CoRhSr2
|
Sr2 Co Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.91291427,
-0.05684608,
9e-8
],
[
2.72936083,
5.24560541,
9e-8
],
[
-4.32113487,
-2.59437806,
3.09237513
]
] |
agm004275567
|
[
[
4.3211375499999995,
2.594379665,
9e-8
],
[
2.956458475,
-0.028422237500000058,
1.546187655
],
[
0,
0,
0
],
[
1.3646817550000003,
2.6228035074999996,
1.546187655
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Co",
"Rh",
"Sr",
"Sr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.0726788,
0.1510273,
0.00000249
],
[
0.1510273,
2.911807,
0.0000015
],
[
0.00000249,
0.0000015,
2.821141
]
] | -16.016489 | -16.016489 |
[
1.656,
0.224,
-0.049,
-0.029
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.686632 |
[
7.869,
13.354,
8.097,
8.103
] | 5.082378 |
pbe
| true |
d52991b0b769eddd11bfcd14eada9b46_119_Sr2Co1Rh1
| 119 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.85655405,
0,
0
],
[
0,
2.80061062,
0.25523434
],
[
0,
2.35419117,
5.99389297
]
] |
agm004275568
|
[
[
0,
2.3572437667045287,
5.83596274776581
],
[
0,
2.574348298295471,
3.2824938772341907
],
[
1.928277025,
1.2887004475000001,
1.5622818275
],
[
1.928277025,
3.8661013425,
4.6868454825
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.406626,
0,
0
],
[
0,
-5.578812,
0.12237817
],
[
0,
0.12237756,
-5.2437553
]
] | -22.238409 | -22.238409 |
[
0,
0,
0,
0
] |
[
[
0,
-0.0010213,
-0.00798179
],
[
0,
0.0010213,
0.00798179
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.347,
15.347,
11.555,
9.971
] | 3.077736 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_10_In1Cu2W1
| 10 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.23603565,
-0.01752741,
-0.082339
],
[
4.11371559,
3.23940126,
-0.082339
],
[
2.34025043,
0.80643768,
6.50179221
]
] |
agm004275569
|
[
[
2.612707731051075,
0.9003249940777182,
2.41300437634177
],
[
0.2613784375203481,
0.090069600025494,
0.31141558289641746
],
[
9.3880023502608,
3.235054978956925,
4.4038939702073145
],
[
5.272913892670265,
1.8170176897211245,
2.377357387201277
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.5160283,
-0.0306199,
-0.04235182
],
[
-0.0306199,
1.5943346,
-0.01459421
],
[
-0.04235195,
-0.01459425,
1.537237
]
] | -22.474144 | -22.474144 |
[
0,
0,
0,
0
] |
[
[
0.00113516,
0.00039117,
0.00091064
],
[
0.00262047,
0.000903,
0.00358001
],
[
0.00004006,
0.00001381,
-0.0034584
],
[
-0.0037957,
-0.00130798,
-0.00103225
]
] | 0.000063 |
[
2.419,
3.348,
3.345,
10.025
] | 3.381804 |
pbe
| true |
e8434411a4bfdf1b55335fef814bebe7_8_Sb1Te2W1
| 8 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.08285107,
0,
0
],
[
0,
4.08285107,
0
],
[
0,
0,
3.91044121
]
] |
agm004275570
|
[
[
0,
0,
1.955220605
],
[
2.041425535,
2.041425535,
1.955220605
],
[
0,
2.041425535,
0
],
[
2.041425535,
0,
0
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.854861,
0,
0
],
[
0,
4.854861,
0
],
[
0,
0,
4.6825914
]
] | -33.4579 | -33.4579 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.659,
2.323,
12.532,
12.532
] | 3.826538 |
pbe
| true |
5ca85616f698f82f54321a9fa1a8e18e_123_Y1P1Os2
| 123 |
[
"Ba",
"Ir",
"Ru"
] | 4 |
A2BC
|
BaIrRu2
|
Ba Ir Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.91878296,
0,
0
],
[
0,
5.33534428,
-0.01819262
],
[
0,
3.57639114,
4.75216045
]
] |
agm004275571
|
[
[
1.45939148,
4.45586771,
2.366983915
],
[
0,
1.78819557,
2.376080225
],
[
0,
0,
0
],
[
1.45939148,
2.66767214,
-0.00909631
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ru",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.111357,
0,
0
],
[
0,
4.913835,
-0.09696097
],
[
0,
-0.09696122,
4.740742
]
] | -25.17075 | -25.17075 |
[
0.003,
0.024,
0.012,
0.377
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.432865 |
[
8.541,
8.046,
12.56,
12.406
] | 6.64542 |
pbe
| true |
49cfcb4b499329fdcca7bf111085e1bc_10_Ba1Ir1Ru2
| 10 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.20168265,
0,
0
],
[
0,
2.96962435,
0.0255938
],
[
0,
1.26369927,
5.54175
]
] |
agm004275572
|
[
[
2.100841325,
3.129396372730348,
4.072141624494987
],
[
0,
1.657438282296519,
2.475691168119118
],
[
0,
3.0544530329489197,
0.487344211050992
],
[
2.100841325,
1.4783221046612065,
1.3414325517524042
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.90971,
0,
0
],
[
0,
4.275811,
0.34436366
],
[
0,
0.34436324,
4.7692585
]
] | -34.724723 | -34.724724 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00019835,
-0.00008388
],
[
0,
-0.00397024,
-0.00191228
],
[
0,
-0.00087212,
-0.00049981
],
[
0,
0.00504071,
0.00249597
]
] | -0.000006 |
[
9.3,
2.453,
12.543,
12.67
] | 4.083748 |
pbe
| true |
3ec7c0addea42fa851fc294fa8d0a8b1_6_Y1P1Os2
| 6 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.92785187,
-0.01274754,
0.00714619
],
[
1.96758767,
3.39952667,
0.00714619
],
[
1.97351673,
1.13373485,
6.43875547
]
] |
agm004275573
|
[
[
1.9732027666452976,
1.1335544861040174,
6.385634621400903
],
[
3.934792098354703,
2.2604373538959828,
3.279644773599098
],
[
5.9017172025,
3.390385485,
4.839785887500001
],
[
1.9672390675,
1.1301284950000001,
1.6132619625
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.8753402,
-0.05915814,
0.02284289
],
[
-0.05915814,
1.9443333,
0.01312266
],
[
0.0228427,
0.01312255,
1.8412235
]
] | -20.315066 | -20.315065 |
[
0,
0,
0,
0
] |
[
[
0.0005989,
0.00034405,
0.00321086
],
[
-0.0005989,
-0.00034405,
-0.00321086
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.788,
8.788,
2.352,
3.277
] | 2.064598 |
pbe
| true |
ed341ad7cefa219e8d69f3e763121526_12_Sb1Te1Pt2
| 12 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.95068486,
0,
0
],
[
0,
5.31979878,
0.27361392
],
[
0,
1.99236928,
4.93772583
]
] |
agm004275574
|
[
[
1.97534243,
5.505075154088603,
3.923447327679425
],
[
0,
6.982573611256268,
4.9764567247746445
],
[
1.97534243,
1.822536393444244,
1.2988313298064655
],
[
0,
3.9702349579365896,
2.8296140393805835
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.89485335,
0,
0
],
[
0,
0.4791152,
-0.05069062
],
[
0,
-0.05069078,
0.8047917
]
] | -18.165515 | -18.165514 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00027052,
-0.00081556
],
[
0,
-0.002956,
-0.00190442
],
[
0,
-0.00202725,
-0.00096189
],
[
0,
0.00525377,
0.00368187
]
] | 0 |
[
8.785,
2.363,
2.309,
3.34
] | 1.479626 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_38_Sb2Te1Pt1
| 6 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.19698692,
0.06031829,
0
],
[
-0.05709878,
3.19704604,
0
],
[
0,
0,
10.00508983
]
] |
agm004275575
|
[
[
1.56994407,
1.628682165,
7.720603556849609
],
[
0,
0,
9.418613575413923
],
[
1.56994407,
1.628682165,
2.243851801416625
],
[
0,
0,
5.629655741370739
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.94258076,
-0.11363399,
0
],
[
-0.11363399,
0.93423104,
0
],
[
0,
0,
0.7299873
]
] | -16.993332 | -16.993332 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00146026
],
[
0,
0,
-0.0031729
],
[
0,
0,
-0.00049881
],
[
0,
0,
0.00221146
]
] | 0.000001 |
[
8.7,
2.345,
2.315,
3.246
] | 2.226563 |
pbe
| true |
408febea5ac0d44c6a41dbd41fe143f3_99_Sb2Te1Pt1
| 35 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.51039369,
0,
0
],
[
0,
3.51039369,
0
],
[
0,
0,
7.84250245
]
] |
agm004275576
|
[
[
1.755196845,
1.755196845,
6.056216686488818
],
[
0,
0,
7.451503040301673
],
[
1.755196845,
1.755196845,
1.8867570034984253
],
[
0,
0,
4.211779394711083
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.8993225,
0,
0
],
[
0,
0.8993225,
0
],
[
0,
0,
0.99217933
]
] | -16.853451 | -16.85345 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00298399
],
[
0,
0,
-0.00277477
],
[
0,
0,
-0.00394284
],
[
0,
0,
0.00373362
]
] | 0 |
[
8.669,
2.33,
2.303,
3.252
] | 2.622578 |
pbe
| true |
3d0ff6829c3735e76b31f5967f1a8a1e_99_Sb2Te1Pt1
| 99 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.55090271,
0,
0
],
[
0,
5.07995031,
0
],
[
0,
0,
5.20399819
]
] |
agm004275577
|
[
[
0,
2.539975155,
2.601999095
],
[
0,
0,
0
],
[
1.775451355,
2.539975155,
0
],
[
1.775451355,
0,
2.601999095
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.5824392,
0,
0
],
[
0,
-0.13252664,
0
],
[
0,
0,
4.6094756
]
] | -16.391608 | -16.391607 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.53,
2.345,
2.33,
3.271
] | 1.864392 |
pbe
| true |
7779bde8474b39b5d65af610ebe082b2_47_Sb2Te1Pt1
| 47 |
[
"Pb",
"Sb",
"Ta"
] | 4 |
A2BC
|
PbSbTa2
|
Ta2 Sb Pb
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.01068747,
0,
0
],
[
0,
3.01068747,
0
],
[
0,
0,
10.6867302
]
] |
agm004275579
|
[
[
0,
0,
4.827720322323612
],
[
1.505343735,
1.505343735,
8.642219037176286
],
[
0,
0,
0.188231363581512
],
[
1.505343735,
1.505343735,
2.3719245769185897
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}]
|
[
"Pb",
"Sb",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.9801602,
0,
0
],
[
0,
3.9801602,
0
],
[
0,
0,
3.9269319
]
] | -30.503308 | -30.503307 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00156277
],
[
0,
0,
0.00010901
],
[
0,
0,
0.00243717
],
[
0,
0,
-0.00410894
]
] | -0.000001 |
[
12.108,
2.447,
8.74,
8.704
] | 3.268717 |
pbe
| true |
933f9b1db84a856c6f544925c228b83f_99_Ta2Sb1Pb1
| 99 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.00247917,
0,
0
],
[
0,
3.00247917,
0
],
[
0,
0,
7.30805061
]
] |
agm004275580
|
[
[
1.501239585,
1.501239585,
5.4452705308020075
],
[
0,
0,
3.263653723383343
],
[
0,
0,
0.227064055672944
],
[
1.501239585,
1.501239585,
2.0260876051417047
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.7897263,
0,
0
],
[
0,
4.7897263,
0
],
[
0,
0,
4.933577
]
] | -34.503842 | -34.50384 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0012103
],
[
0,
0,
0.00270885
],
[
0,
0,
-0.00624602
],
[
0,
0,
0.00232687
]
] | -0.000002 |
[
9.42,
2.46,
12.479,
12.621
] | 2.30686 |
pbe
| true |
f4cc02c2a85e2d6f120d245d785bc874_99_Y1P1Os2
| 99 |
[
"Hg",
"Se",
"Tc"
] | 3 |
ABC
|
HgSeTc
|
Tc Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.705207,
0,
0
],
[
2.3526035,
4.07482879,
0
],
[
2.3526035,
1.35827626,
3.84178543
]
] |
agm004275581
|
[
[
7.0578104999999995,
4.0748287874999995,
2.8813390725
],
[
0,
0,
0
],
[
4.705207,
2.716552525,
1.920892715
]
] |
[{"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": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}]
|
[
"Hg",
"Se",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.546226,
0,
0
],
[
0,
3.546226,
0
],
[
0,
0,
3.546226
]
] | -10.647358 | -10.647358 |
[
-0.004,
0.024,
3.107
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.551117 |
[
10.552,
3.704,
11.045
] | 2.845526 |
pbe
| true |
cb08309f7f0c7a7b05147094cb49abee_216_Tc1Hg1Se1
| 216 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.92254611,
-0.02063948,
2e-8
],
[
1.85377249,
4.56019887,
2e-8
],
[
-3.38815666,
-2.26977793,
2.75688035
]
] |
agm004275582
|
[
[
0,
0,
0
],
[
0.9268875649999999,
2.2801003174999996,
1.378440195
],
[
3.3881593,
2.269779695,
2e-8
],
[
2.4612743750000003,
-0.010318857500000167,
1.378440195
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"Cu",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-5.305859,
0.02844228,
-0.00000513
],
[
0.02844228,
-5.329262,
-0.00000344
],
[
-0.00000513,
-0.00000344,
-5.3483343
]
] | -21.483351 | -21.48335 |
[
0,
0,
0,
0.003
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003868 |
[
15.328,
15.334,
11.649,
9.932
] | 4.639554 |
pbe
| true |
c64fb43dcc457150d89a6775bd2549d5_119_In1Cu2W1
| 119 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82767191,
0,
0
],
[
0,
2.94492584,
0.00249667
],
[
0,
-0.00433199,
5.12218914
]
] |
agm004275583
|
[
[
2.413835955,
1.8372069629820376,
4.027834324423715
],
[
0,
0.36409804199492735,
4.787673273329802
],
[
2.413835955,
0.36664311997477733,
1.6790720863921267
],
[
0,
1.838610689410876,
2.314638273323105
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.336733,
0,
0
],
[
0,
-2.6094077,
-0.00043491
],
[
0,
-0.00043491,
-2.1015184
]
] | -20.701789 | -20.70179 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00000922,
0.01089743
],
[
0,
8.5e-7,
-0.00100842
],
[
0,
0.00000502,
-0.00594047
],
[
0,
0.00000334,
-0.00394854
]
] | -0.000004 |
[
15.324,
11.516,
11.563,
9.947
] | 2.576634 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_25_In2Cu1W1
| 6 |
[
"Rh",
"Sb",
"Zn"
] | 4 |
A2BC
|
RhSb2Zn
|
Zn Sb2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.69352335,
0,
0
],
[
0,
4.6350394,
0
],
[
0,
0,
4.6350394
]
] |
agm004275584
|
[
[
1.846761675,
0,
2.3175197
],
[
0,
0,
0
],
[
0,
2.3175197,
2.3175197
],
[
1.846761675,
2.3175197,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Sb",
"Sb",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.8475084,
0,
0
],
[
0,
3.9981267,
0
],
[
0,
0,
3.9981267
]
] | -16.46272 | -16.46272 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
13.346,
2.366,
2.366,
10.686
] | 2.152469 |
pbe
| true |
35e9397001b0c34d8f7414410ef6eded_123_Zn1Sb2Rh1
| 123 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.26561458,
0.72242196,
2.2e-7
],
[
2.84375941,
5.62964048,
2.2e-7
],
[
-4.55468876,
-3.17603245,
2.9912301
]
] |
agm004275585
|
[
[
4.554686995,
3.17603122,
2.2e-7
],
[
3.1328064075,
0.3612103649999998,
1.49561527
],
[
0,
0,
0
],
[
1.4218788225,
2.8148196249999997,
1.49561527
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.168912,
-0.10792433,
-7.4e-7
],
[
-0.10792433,
1.2484276,
-5.2e-7
],
[
-7.4e-7,
-5.2e-7,
1.3236824
]
] | -14.898862 | -14.898862 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.553,
2.298,
3.236,
3.314
] | 3.388413 |
pbe
| true |
77d23950f99c22f0ed82a9f1819803af_119_Sb1Te2Pt1
| 119 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.19094253,
0.01015415,
-0.00978093
],
[
4.94719077,
3.72198549,
-0.00978093
],
[
2.60210402,
0.87190693,
5.14457098
]
] |
agm004275586
|
[
[
6.377996526137011,
2.1371241515322406,
1.9478570803896564
],
[
2.6622844893418387,
0.8920720580188154,
1.9898408830053402
],
[
0.33731819947177805,
0.1130277929883099,
0.13714065589488242
],
[
11.232756791070413,
3.7638458611797025,
3.612675112155831
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.5748741,
-0.03814844,
0.03203487
],
[
-0.03814844,
0.67594093,
0.01073417
],
[
0.03203484,
0.01073416,
0.5829386
]
] | -16.805807 | -16.805807 |
[
0,
0,
0,
0
] |
[
[
0.00347112,
0.0011631,
0.00139313
],
[
-0.00794836,
-0.00266332,
-0.00396522
],
[
0.00171584,
0.00057494,
0.00299661
],
[
0.0027614,
0.00092528,
-0.00042452
]
] | 0 |
[
8.801,
2.306,
3.302,
3.302
] | 1.444992 |
pbe
| true |
5fb60a69fd52175f106ab2dbe70b7534_8_Sb1Te2Pt1
| 8 |
[
"Co",
"Rh",
"Sr"
] | 4 |
A2BC
|
CoRhSr2
|
Sr2 Co Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.03369532,
0,
0
],
[
2.51684766,
4.35930802,
0
],
[
2.51684766,
1.45310267,
4.10999501
]
] |
agm004275587
|
[
[
5.03369532,
2.906205345,
2.054997505
],
[
2.51684766,
1.4531026725,
1.0274987525
],
[
0,
0,
0
],
[
7.5505429799999995,
4.3593080175,
3.0824962575
]
] |
[{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}]
|
[
"Co",
"Rh",
"Sr",
"Sr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.0660822,
0,
0
],
[
0,
3.0660822,
0
],
[
0,
0,
3.0660822
]
] | -15.871281 | -15.871281 |
[
1.669,
0.398,
-0.052,
-0.064
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.661097 |
[
7.863,
13.299,
8.163,
8.139
] | 6.738313 |
pbe
| true |
51b0e09625122bd3d0f6dc9302e1b60f_216_Sr2Co1Rh1
| 216 |
[
"Ba",
"Ir",
"Sc"
] | 4 |
A2BC
|
BaIrSc2
|
Ba Sc2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.88218529,
0.00276383,
-0.01378537
],
[
-4.51309313,
6.23243579,
0.08022991
],
[
0.00676457,
2.4014456,
3.06760475
]
] |
agm004275588
|
[
[
0.18454608000000006,
3.11759981,
0.03322227
],
[
2.4444749299999997,
1.2021047150000002,
1.52690969
],
[
0,
0,
0
],
[
-2.25316428,
4.316940695,
1.57391733
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Sc",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.7867877,
0.06032437,
-0.04772703
],
[
0.06032437,
2.7754037,
-0.00061775
],
[
-0.04772703,
-0.00061775,
2.7745438
]
] | -22.403974 | -22.403975 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00004 |
[
8.38,
7.973,
9.402,
9.402
] | 3.987403 |
pbe
| true |
d64d8260dcf80a1e76c4179395923549_65_Ba1Sc2Ir1
| 12 |
[
"Hg",
"W",
"Zr"
] | 4 |
A2BC
|
Hg2WZr
|
Zr Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.96520448,
0.01220782,
0
],
[
-0.80639803,
2.85347312,
0
],
[
0,
0,
9.60439846
]
] |
agm004275589
|
[
[
0,
0,
9.551935393852096
],
[
1.079403225,
1.43284047,
2.5438845572334055
],
[
0,
0,
4.863577386930429
],
[
1.079403225,
1.43284047,
7.05159881198407
]
] |
[{"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": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}]
|
[
"Hg",
"Hg",
"W",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.169293,
-0.00482053,
0
],
[
-0.00482053,
6.1665254,
0
],
[
0,
0,
6.4124427
]
] | -20.973547 | -20.973547 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00217516
],
[
0,
0,
0.00256543
],
[
0,
0,
-0.00096296
],
[
0,
0,
-0.00377763
]
] | -0 |
[
10.536,
10.529,
9.896,
10.156
] | 1.535409 |
pbe
| true |
8d49db4a7674b08e2ce271f8c9fbdbd3_35_Zr1Hg2W1
| 35 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.05514315,
-1.46528754,
0.00144356
],
[
9.05514315,
1.46528754,
0.00144356
],
[
8.81763005,
0,
2.52825781
]
] |
agm004275590
|
[
[
20.278647973244006,
5.336693249896598e-17,
1.9061332610211907
],
[
13.847919295047198,
2.9054422948519234e-17,
1.3016636808851305
],
[
26.659251412271942,
7.873433365356277e-17,
2.5058912161158533
],
[
6.533972194436853,
-2.4304739639572403e-17,
0.6141741669778255
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.9810386,
0,
0.03332996
],
[
0,
4.6264534,
0
],
[
0.03332996,
0,
4.629586
]
] | -33.071687 | -33.071686 |
[
0.001,
0,
0,
0
] |
[
[
-0.0040677,
0,
-0.00038235
],
[
-0.00064627,
0,
-0.00006075
],
[
0.00068822,
0,
0.00006469
],
[
0.00402574,
0,
0.00037841
]
] | 0.002397 |
[
9.616,
2.46,
12.36,
12.647
] | 4.619134 |
pbe
| true |
1428c127f84b3db308947719a920d369_160_Y1P1Os2
| 160 |
[
"Ba",
"Ir",
"Sc"
] | 4 |
A2BC
|
Ba2IrSc
|
Ba2 Sc Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.74818869,
0,
0
],
[
0,
3.74577489,
0
],
[
0,
0,
9.8667116
]
] |
agm004275591
|
[
[
0,
0,
0.633143726024288
],
[
0,
0,
4.300212073975712
],
[
1.874094345,
1.872887445,
2.4666779
],
[
1.874094345,
1.872887445,
7.4000337
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ba",
"Ir",
"Sc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.5027608,
0,
0
],
[
0,
1.5817707,
0
],
[
0,
0,
1.4888408
]
] | -17.700085 | -17.700085 |
[
0.03,
0.03,
0.132,
0.793
] |
[
[
0,
0,
-0.00001501
],
[
0,
0,
0.00001501
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.812613 |
[
8.062,
8.062,
8.104,
9.207
] | 5.215289 |
pbe
| true |
c76b5c02f019eceb1e2627e195390965_123_Ba2Sc1Ir1
| 47 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
1.51804743,
4.92069024,
0.01450615
],
[
-1.51804743,
4.92069024,
0.01450615
],
[
0,
1.96292956,
4.81633905
]
] |
agm004275592
|
[
[
1.9358214624566017e-17,
8.767240203007722,
3.5262961649174316
],
[
-8.242203852068996e-18,
6.096668391606469,
2.0399232651630403
],
[
-6.796943963512945e-17,
9.850222076057534,
0.6811926803343336
],
[
2.6833472651473755e-17,
2.833714770914469,
1.0496272142950716
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.617089,
0,
0
],
[
0,
4.858746,
0.02929239
],
[
0,
0.02929208,
4.0509725
]
] | -34.93628 | -34.93628 |
[
0,
0,
0,
0
] |
[
[
0,
0.00026499,
-0.00014412
],
[
0,
0.00151711,
0.00374799
],
[
0,
0.00722584,
-0.00499917
],
[
0,
-0.00900793,
0.00139531
]
] | -0.000001 |
[
9.265,
2.451,
12.651,
12.664
] | 1.633378 |
pbe
| true |
3ec7c0addea42fa851fc294fa8d0a8b1_8_Y1P1Os2
| 8 |
[
"Hg",
"Se",
"Tc"
] | 3 |
ABC
|
HgSeTc
|
Tc Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.0022205,
-0.0284706,
0.01754165
],
[
7.08254216,
2.97299138,
-0.00837537
],
[
0.91967819,
-1.37283448,
2.66922689
]
] |
agm004275593
|
[
[
1.1962157682638854,
-1.2885489982837552,
2.617295909942487
],
[
5.174098275938609,
-0.07613603988990707,
1.8702895230562147
],
[
10.553804995797506,
1.5635368581736622,
0.8600346270012984
]
] |
[{"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": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}]
|
[
"Hg",
"Se",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.0685654,
0.1128931,
-0.06955729
],
[
0.1128931,
3.8170798,
0.11595326
],
[
-0.06955729,
0.11595326,
3.9338334
]
] | -12.891607 | -12.891606 |
[
-0.003,
0.029,
0.47
] |
[
[
0.00215237,
0.00065602,
-0.00040419
],
[
0.00279427,
0.00085166,
-0.00052474
],
[
-0.00494664,
-0.00150768,
0.00092893
]
] | 0.574915 |
[
10.477,
3.808,
11.313
] | 2.906942 |
pbe
| true |
dd6ce5567c3faf937dc5a94437bff108_42_Tc1Hg1Se1
| 42 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.08710578,
0,
0
],
[
0,
4.33286841,
0
],
[
0,
0,
4.33286841
]
] |
agm004275594
|
[
[
2.54355289,
0,
2.166434205
],
[
0,
0,
0
],
[
0,
2.166434205,
2.166434205
],
[
2.54355289,
2.166434205,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.5684724,
0,
0
],
[
0,
0.3125443,
0
],
[
0,
0,
0.3125443
]
] | -16.17543 | -16.17543 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.553,
2.328,
2.328,
3.257
] | 4.031083 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_123_Sb2Te1Pt1
| 123 |
[
"Ag",
"Cd",
"Mn"
] | 3 |
ABC
|
AgCdMn
|
Mn Cd Ag
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.08555782,
0.00178865,
-0.00031355
],
[
2.58818376,
4.37769418,
0.00031355
],
[
-3.48584796,
-2.80480318,
2.41761137
]
] |
agm004275595
|
[
[
-3.458398602681261,
-2.7891375509429484,
2.41761137
],
[
2.5468028705123475,
1.4534864546225101,
2.3296608382267214e-21
],
[
5.099489428906329,
2.9103307901152666,
1.2145999053539414e-20
]
] |
[{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Cd",
"Mn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.33762,
0.15752386,
-0.06592785
],
[
0.15752386,
7.1515064,
0.11552302
],
[
-0.06592785,
0.11552302,
7.139574
]
] | -12.353141 | -12.353141 |
[
0.03,
-0.027,
3.848
] |
[
[
-0.00248783,
-0.00141983,
0
],
[
0.00064795,
0.00036979,
0
],
[
0.00183989,
0.00105004,
0
]
] | 4.031485 |
[
9.525,
10.367,
11.382
] | 1.397133 |
pbe
| true |
69238596c59226bd807b84a28e3cd079_44_Mn1Cd1Ag1
| 44 |
[
"Hg",
"W",
"Zr"
] | 4 |
A2BC
|
Hg2WZr
|
Zr Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.00024299,
0,
0
],
[
0,
4.31367251,
0
],
[
0,
0,
6.21913558
]
] |
agm004275597
|
[
[
0,
0,
0.0101822175369992
],
[
1.500121495,
2.156836255,
1.6217751796406439
],
[
0,
0,
3.1270112214747843
],
[
1.500121495,
2.156836255,
4.569734751347572
]
] |
[{"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": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}]
|
[
"Hg",
"Hg",
"W",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
5.7480817,
0,
0
],
[
0,
6.0019836,
0
],
[
0,
0,
6.1356826
]
] | -20.501341 | -20.50134 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00217598
],
[
0,
0,
0.00440459
],
[
0,
0,
0.01282052
],
[
0,
0,
-0.01504912
]
] | 0 |
[
10.573,
10.572,
9.88,
10.041
] | 1.671594 |
pbe
| true |
f9a506acaf163e8f86e8a4eef6f2336b_25_Zr1Hg2W1
| 25 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.93072283,
0,
0
],
[
0,
3.91909007,
0
],
[
0,
0,
5.93972695
]
] |
agm004275598
|
[
[
1.465361415,
1.959545035,
4.4249666759216035
],
[
0,
0,
2.6537774009168498
],
[
0,
0,
0.357711383562403
],
[
1.465361415,
1.959545035,
1.473134964599144
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.428145,
0,
0
],
[
0,
5.056661,
0
],
[
0,
0,
4.4221535
]
] | -34.332825 | -34.332825 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0046722
],
[
0,
0,
0.00534322
],
[
0,
0,
-0.00442785
],
[
0,
0,
0.00375683
]
] | -0 |
[
9.361,
2.42,
12.644,
12.541
] | 2.67226 |
pbe
| true |
3ec7c0addea42fa851fc294fa8d0a8b1_25_Y1P1Os2
| 25 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.16102957,
0,
0
],
[
0,
5.16102957,
0
],
[
0,
0,
3.54281424
]
] |
agm004275599
|
[
[
0,
2.580514785,
1.77140712
],
[
0,
0,
0
],
[
2.580514785,
2.580514785,
0
],
[
2.580514785,
0,
1.77140712
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.1650196,
0,
0
],
[
0,
1.1650196,
0
],
[
0,
0,
0.92142
]
] | -16.408481 | -16.408482 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.548,
2.3,
2.3,
3.34
] | 2.70508 |
pbe
| true |
7779bde8474b39b5d65af610ebe082b2_123_Sb2Te1Pt1
| 123 |
[
"Hg",
"W",
"Zr"
] | 4 |
A2BC
|
Hg2WZr
|
Zr Hg2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.41637183,
0.00357071,
0
],
[
2.18173191,
4.95753391,
0
],
[
-3.79905127,
-2.48055192,
2.95823735
]
] |
agm004275600
|
[
[
0,
0,
0
],
[
1.0908662549999997,
2.4787671500000004,
1.479118675
],
[
3.79905187,
2.48055231,
0
],
[
2.7081862150000005,
0.0017855500000001356,
1.479118675
]
] |
[{"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": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}]
|
[
"Hg",
"Hg",
"W",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.0662518,
-0.07460103,
0.00000126
],
[
-0.07460103,
6.131796,
8.2e-7
],
[
0.00000126,
8.2e-7,
6.1805105
]
] | -20.284272 | -20.284271 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
10.631,
10.642,
9.841,
9.959
] | 2.496486 |
pbe
| true |
7ff0af1f38e9e701fe0cf30344c832b6_119_Zr1Hg2W1
| 119 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
-1.93520326,
1.93520326,
4.35681071
],
[
1.93520326,
-1.93520326,
4.35681071
],
[
1.93520326,
1.93520326,
-4.35681071
]
] |
agm004275601
|
[
[
-1.1102230246251565e-16,
1.9352032600000002,
2.178405355
],
[
0,
0,
4.35681071
],
[
0,
0,
0
],
[
1.93520326,
0,
2.178405355
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.7896395,
0,
0
],
[
0,
4.7896395,
0
],
[
0,
0,
4.311957
]
] | -33.264737 | -33.264736 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.711,
2.326,
12.488,
12.552
] | 2.514247 |
pbe
| true |
fe88a7ab122ec95bf887114ba880bb3b_119_Y1P1Os2
| 119 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.24382507,
0.00051794,
0
],
[
2.13396938,
4.78997666,
0
],
[
-3.6888975,
-2.39524748,
2.85526294
]
] |
agm004275602
|
[
[
2.6219123975,
0.00025887999999985034,
1.42763147
],
[
0,
0,
0
],
[
3.688897225,
2.3952473,
0
],
[
1.0669845525,
2.39498824,
1.42763147
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.2041495,
0.3011459,
2.5e-7
],
[
0.3011459,
-2.4724038,
1.6e-7
],
[
2.5e-7,
1.6e-7,
-2.6679406
]
] | -20.254912 | -20.254911 |
[
0,
0,
0,
0.003
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.003699 |
[
15.331,
11.575,
11.575,
9.842
] | 4.571593 |
pbe
| true |
1b5dbe5e14b11c26b4cc4dca55940163_139_In2Cu1W1
| 139 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.27017272,
-2.08987192,
-0.00811544
],
[
5.27017272,
2.08987192,
-0.00811544
],
[
4.4468679,
0,
3.51677649
]
] |
agm004275603
|
[
[
7.49360667,
0,
1.7502728049999998
],
[
0,
0,
0
],
[
10.421908676826444,
-7.167869934430656e-17,
2.4342328249319305
],
[
4.565304663173555,
-3.93436031182091e-17,
1.0663127850680691
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.79772,
0,
-0.09617248
],
[
0,
4.209472,
0
],
[
-0.09617248,
0,
4.1870093
]
] | -34.516385 | -34.516384 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00027913,
0,
0.0000652
],
[
-0.00027913,
0,
-0.0000652
]
] | -0.000006 |
[
8.991,
2.404,
12.756,
12.756
] | 5.932961 |
pbe
| true |
1278768da0cb0012eb2a097e6dd3e775_166_Y1P1Os2
| 166 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.4427866,
0,
0
],
[
0,
5.27679673,
0
],
[
0,
0,
5.22108251
]
] |
agm004275604
|
[
[
1.7213933,
0,
2.610541255
],
[
0,
2.638398365,
2.610541255
],
[
0,
0,
0
],
[
1.7213933,
2.638398365,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.1729283,
0,
0
],
[
0,
0.86982614,
0
],
[
0,
0,
0.8935245
]
] | -15.101408 | -15.101408 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
8.518,
2.302,
3.233,
3.316
] | 2.776254 |
pbe
| true |
10882e1f02326fc43176251ff48dc502_47_Sb1Te2Pt1
| 47 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
3.22948078,
3.22948078
],
[
3.22948078,
0,
3.22948078
],
[
3.22948078,
3.22948078,
0
]
] |
agm004275605
|
[
[
4.84422117,
4.84422117,
4.84422117
],
[
3.22948078,
3.22948078,
3.22948078
],
[
0,
0,
0
],
[
1.61474039,
1.61474039,
1.61474039
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"P",
"Os",
"Os"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.7962866,
0,
0
],
[
0,
4.7962866,
0
],
[
0,
0,
4.7962866
]
] | -32.605622 | -32.60562 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000019 |
[
9.537,
2.384,
12.574,
12.356
] | 3.960241 |
pbe
| true |
28e6621aaad268321d442d6d5dc1a863_216_Y1P1Os2
| 216 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSbTe2
|
Sb Te2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
12.30018392,
-0.0437522,
-0.02552926
],
[
11.90266107,
3.10211191,
-0.02552926
],
[
11.90266107,
1.50406364,
2.71321628
]
] |
agm004275606
|
[
[
18.05275303,
2.2812116749999998,
1.33107888
],
[
33.53173661427484,
4.237192461470722,
2.472386695968883
],
[
2.573769445725161,
0.325230888529278,
0.18977106403111682
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Sb",
"Te",
"Te",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.9389131,
0.02564225,
0.01496216
],
[
0.02564225,
0.7392291,
0.00189067
],
[
0.01496216,
0.00189067,
0.737092
]
] | -15.377783 | -15.377783 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00150778,
0.00019053,
0.00011117
],
[
-0.00150778,
-0.00019053,
-0.00011117
],
[
0,
0,
0
]
] | 0.00094 |
[
2.344,
3.305,
3.305,
8.565
] | 2.895359 |
pbe
| true |
9777f6474da8203016cb3e87ab5bb1a6_166_Sb1Te2Pt1
| 166 |
[
"Mg",
"Pb",
"Ru"
] | 4 |
A2BC
|
MgPb2Ru
|
Mg Ru Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.67285525,
0.02178051,
0.01985229
],
[
1.94600233,
5.32868051,
-0.0198523
],
[
-3.11139642,
-3.66920175,
3.00638087
]
] |
agm004275607
|
[
[
3.1854438099999998,
-0.48609536499999995,
1.5131165775
],
[
-2.945859749022097,
-3.5529510528124253,
3.0063808697827277
],
[
3.6438921190220968,
2.5589798128124253,
-4.782727699000325e-9
],
[
1.3220173499999999,
2.167354635,
1.4932642825
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"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",
"Pb",
"Pb",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.859704,
-0.03181837,
0.11360677
],
[
-0.03181837,
5.882667,
-0.16177008
],
[
0.11360677,
-0.16177008,
5.7481
]
] | -17.071391 | -17.07139 |
[
0,
-0.003,
-0.003,
0.303
] |
[
[
0,
0,
0
],
[
0.00304811,
0.00214058,
0
],
[
-0.00304811,
-0.00214058,
0
],
[
0,
0,
0
]
] | 0.30283 |
[
6.252,
12.073,
12.073,
12.575
] | 2.640454 |
pbe
| true |
57d68a7642e638e9983a279026bfa5df_71_Mg1Ru1Pb2
| 71 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.73139289,
0.00168883,
-0.00552345
],
[
4.38258573,
3.69348205,
-0.00552345
],
[
0.00433174,
0.00158262,
3.91979897
]
] |
agm004275608
|
[
[
9.879371210147418,
3.6094563957660957,
0.4783729015049639
],
[
7.826413890369208,
2.8594025981208064,
2.4420233780480674
],
[
5.2656078887956905,
1.9238048356685213,
2.4437069353793897
],
[
2.320051069547898,
0.8476372634928678,
0.4879779901780483
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.8476522,
0.03396526,
-0.04359177
],
[
0.03396538,
1.7671323,
-0.01593702
],
[
-0.04359182,
-0.01593707,
2.0071912
]
] | -20.332457 | -20.332457 |
[
0,
0,
0,
0
] |
[
[
0.00433738,
0.001585,
0.00023722
],
[
-0.00136914,
-0.00049991,
-0.00006804
],
[
-0.00256699,
-0.00093796,
0.00047189
],
[
-0.00040125,
-0.00014713,
-0.00064108
]
] | -0.000001 |
[
8.756,
8.746,
2.32,
3.266
] | 2.08693 |
pbe
| true |
63ac9dedbc63e1314e3c0b621c464ebd_38_Sb1Te1Pt2
| 8 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.90414818,
0.01627718,
0
],
[
-0.01516326,
2.9041542,
0
],
[
0,
0,
9.02614047
]
] |
agm004275609
|
[
[
1.44449246,
1.4602156899999998,
6.545771330145943
],
[
0,
0,
8.629651093063808
],
[
1.44449246,
1.4602156899999998,
2.5770139213558463
],
[
0,
0,
4.812914830434402
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.838969,
-0.05523738,
0
],
[
-0.05523738,
-2.840165,
0
],
[
0,
0,
-1.9770582
]
] | -20.746449 | -20.746449 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00195465
],
[
0,
0,
-0.00324988
],
[
0,
0,
0.00189523
],
[
0,
0,
-0.0006
]
] | -0.00003 |
[
15.337,
11.45,
11.502,
9.926
] | 2.94305 |
pbe
| true |
7584576496e8022ee23311b26af91ce0_99_In2Cu1W1
| 35 |
[
"K",
"Mg",
"Ru"
] | 4 |
A2BC
|
K2MgRu
|
K2 Mg Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
12.32811372,
-0.02388397,
-0.01393871
],
[
11.92813305,
3.11489972,
-0.01393871
],
[
11.92813305,
1.52002276,
2.71888311
]
] |
agm004275610
|
[
[
0.3568680841309518,
0.045476321194489897,
0.0265400167075681
],
[
17.735321825869047,
2.26004293380551,
1.318962828292432
],
[
9.046094955,
1.1527596275,
0.6727514225000001
],
[
27.138284865,
3.4582788824999997,
2.0182542675
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"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"]}]
|
[
"K",
"K",
"Mg",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.7873781,
-0.0748459,
-0.04368013
],
[
-0.0748459,
2.3651814,
-0.00556623
],
[
-0.04368013,
-0.00556623,
2.3714707
]
] | -9.319595 | -9.319595 |
[
-0.012,
-0.012,
0,
1.042
] |
[
[
-0.00388921,
-0.00049561,
-0.00028924
],
[
0.00388921,
0.00049561,
0.00028924
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.981041 |
[
7.629,
7.629,
6.3,
12.312
] | 3.043049 |
pbe
| true |
58b6639da400ccbb74d4afb836f6d3df_166_K2Mg1Ru1
| 166 |
[
"Rh",
"Sb",
"Zn"
] | 4 |
A2BC
|
RhSb2Zn
|
Zn Sb2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.85967292,
0,
0
],
[
2.42983646,
4.2086002,
0
],
[
2.42983646,
1.40286673,
3.96790633
]
] |
agm004275611
|
[
[
4.85967292,
2.8057334650000003,
1.983953165
],
[
0,
0,
0
],
[
2.42983646,
1.4028667325000002,
0.9919765825
],
[
7.289509380000001,
4.2086001975,
2.9759297475
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Sb",
"Sb",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.1425643,
0,
0
],
[
0,
4.1425643,
0
],
[
0,
0,
4.1425643
]
] | -15.889991 | -15.889991 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000025 |
[
13.28,
2.373,
2.379,
10.665
] | 3.01436 |
pbe
| true |
35e9397001b0c34d8f7414410ef6eded_216_Zn1Sb2Rh1
| 216 |
[
"As",
"Ta"
] | 4 |
A3B
|
AsTa3
|
Ta3 As
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.49230459,
0.19221743,
0
],
[
-0.80839391,
4.42314903,
0
],
[
0,
0,
3.48084051
]
] |
agm004275612
|
[
[
0,
0,
0
],
[
-0.404196955,
2.211574515,
1.740420255
],
[
2.246152295,
0.096108715,
1.740420255
],
[
1.84195534,
2.3076832300000003,
0
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}]
|
[
"As",
"Ta",
"Ta",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.75
] |
[
[
5.591151,
0.06046148,
0
],
[
0.06046148,
5.6186404,
0
],
[
0,
0,
5.715391
]
] | -40.548538 | -40.54854 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
2.788,
8.896,
8.896,
8.984
] | 1.926312 |
pbe
| true |
700a3e11ae1d3cc9a28a82e7f773f369_65_Ta3As1
| 65 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.94274795,
-0.00823146,
0.00236904
],
[
2.95016279,
5.1587654,
-0.00236903
],
[
-3.76835552,
-3.74607214,
2.6613468
]
] |
agm004275613
|
[
[
5.058970447938037,
1.3664768697191976,
2.6613468099262505
],
[
3.3738204824452787,
-0.5528007251004734,
1.331857922571289
],
[
4.65455801851031,
2.695794408708583,
5.234009600255432e-9
],
[
1.608216950035481,
1.8747200681780334,
1.3294888872684512
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.7096295,
0.06935366,
-0.03319576
],
[
0.06935366,
2.6300514,
0.05731765
],
[
-0.03319576,
0.05731765,
2.6571028
]
] | -19.178736 | -19.178736 |
[
0,
0,
0,
0
] |
[
[
0.00084242,
0.0004879,
0
],
[
-0.00052691,
-0.00030517,
0
],
[
0.00509409,
0.00295036,
0
],
[
-0.0054096,
-0.00313309,
0
]
] | 0 |
[
8.646,
8.643,
2.335,
3.255
] | 2.007622 |
pbe
| true |
72bc2d52e2db6974d20251779e3b85cb_44_Sb1Te1Pt2
| 44 |
[
"K",
"Se",
"Si"
] | 4 |
A2BC
|
KSe2Si
|
K Si Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14211071,
0,
0
],
[
2.57105535,
4.4531985,
0
],
[
2.57105535,
1.4843995,
4.19851581
]
] |
agm004275614
|
[
[
5.142110705,
2.968799,
2.099257905
],
[
0,
0,
0
],
[
2.5710553525,
1.4843995,
1.0496289525
],
[
7.713166057499999,
4.4531985,
3.1488868575
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"K",
"Se",
"Se",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.55360085,
0,
0
],
[
0,
0.55360085,
0
],
[
0,
0,
0.55360085
]
] | -12.098311 | -12.09831 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000014 |
[
7.615,
3.611,
3.741,
1.482
] | 1.191162 |
pbe
| true |
f0e5f4cbb9f8c2bddebe59afe01261e5_216_K1Si1Se2
| 216 |
[
"P",
"Pt"
] | 3 |
A2B
|
PPt2
|
P Pt2
| 2 |
[
1,
1,
1
] | 3 |
[
[
1.84902783,
-3.20261015,
0
],
[
1.84902783,
3.20261015,
0
],
[
0,
0,
3.99933209
]
] |
agm004275615
|
[
[
0,
0,
0
],
[
1.84902783,
-1.0675367380174012,
2.863196190814553
],
[
1.84902783,
1.067536738017401,
1.1361358991854467
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"Pt",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.6666666666666666
] |
[
[
6.838653,
0,
0
],
[
0,
6.838653,
0
],
[
0,
0,
6.9850993
]
] | -18.462939 | -18.462938 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00446946
],
[
0,
0,
-0.00446946
]
] | 0.000001 |
[
2.383,
8.805,
8.805
] | 0.886769 |
pbe
| true |
5aa169cb187c0bea05217841813c699d_164_P1Pt2
| 164 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.54224702,
-0.00584999,
0.00451763
],
[
2.39360215,
4.99872033,
-0.00451763
],
[
-3.21652467,
-3.69073629,
2.59788209
]
] |
agm004275616
|
[
[
1.5725010325,
1.9022096050000001,
1.29668223
],
[
-3.0743696451008065,
-3.601298903742173,
2.59788209
],
[
3.8257695601008064,
2.4069977837421734,
2.123684764052669e-20
],
[
3.1468234675,
-0.6000755549999999,
1.30119986
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"In",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-2.2924562,
0.04878814,
-0.06063634
],
[
0.04878814,
-2.3393066,
0.0963766
],
[
-0.06063634,
0.0963766,
-2.246765
]
] | -20.168159 | -20.168158 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00194073,
0.00122101,
0
],
[
-0.00194073,
-0.00122101,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
15.33,
11.563,
11.563,
9.806
] | 2.022169 |
pbe
| true |
d89f5bd01f98e31305d5f3cd679b8635_71_In2Cu1W1
| 71 |
[
"K",
"Se",
"Si"
] | 4 |
A2BC
|
KSe2Si
|
K Si Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.48043567,
0,
0
],
[
0,
2.9170408,
0.02082668
],
[
0,
-0.03408772,
6.29316219
]
] |
agm004275617
|
[
[
2.740217835,
2.1593830129256024,
5.411044480996449
],
[
0,
0.6971757960677553,
5.951794242152088
],
[
2.740217835,
0.7157079934520953,
2.3820369323261965
],
[
0,
0.7180750975545472,
2.0192698395252657
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Si"]}]
|
[
"K",
"Se",
"Se",
"Si"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.67380184,
0,
0
],
[
0,
0.579557,
-0.20308046
],
[
0,
-0.20308053,
0.855717
]
] | -14.801403 | -14.801403 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00132182,
-0.00480473
],
[
0,
0.00173453,
0.00596616
],
[
0,
0.00136293,
0.00180421
],
[
0,
-0.00177563,
-0.00296563
]
] | 0 |
[
7.609,
3.835,
3.735,
1.485
] | 2.822082 |
pbe
| true |
e8de79be0e06f21b584f2a6eefdd2733_25_K1Si1Se2
| 6 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.54308805,
0,
0
],
[
0,
4.54286426,
0
],
[
0,
0,
3.16662309
]
] |
agm004275618
|
[
[
0,
2.27143213,
1.583311545
],
[
0,
0,
0
],
[
2.271544025,
2.27143213,
0
],
[
2.271544025,
0,
1.583311545
]
] |
[{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Os",
"P",
"P",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.8827574,
0,
0
],
[
0,
2.961652,
0
],
[
0,
0,
2.4946284
]
] | -29.388725 | -29.388725 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
12.321,
2.452,
2.452,
9.491
] | 2.963239 |
pbe
| true |
6958690cdd88e1465cf1f7753d34598e_123_Y1P2Os1
| 47 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.47482704,
0,
0
],
[
0,
3.82200361,
0
],
[
0,
0,
3.82200361
]
] |
agm004275619
|
[
[
2.23741352,
1.911001805,
0
],
[
2.23741352,
0,
1.911001805
],
[
0,
0,
0
],
[
0,
1.911001805,
1.911001805
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-2.628846,
0,
0
],
[
0,
-3.6654956,
0
],
[
0,
0,
-3.6654956
]
] | -30.811655 | -30.811655 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 |
[
15.336,
11.662,
10.069,
10.069
] | 2.349803 |
pbe
| true |
6dda8db86f135b82417865546366476b_123_In1Cu1W2
| 123 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuInW2
|
In Cu W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.75308199,
0,
0
],
[
0,
4.38705667,
0
],
[
0,
0,
5.42943481
]
] |
agm004275620
|
[
[
1.376540995,
2.193528335,
1.3573587025
],
[
1.376540995,
2.193528335,
4.0720761075
],
[
0,
0,
0.0696083404533455
],
[
0,
0,
2.6451090645466544
]
] |
[{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}]
|
[
"Cu",
"In",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-3.2183554,
0,
0
],
[
0,
-2.9943292,
0
],
[
0,
0,
-2.982083
]
] | -30.559397 | -30.559397 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00221389
],
[
0,
0,
0.00221389
]
] | 0.000002 |
[
15.317,
11.713,
10.056,
10.056
] | 1.777553 |
pbe
| true |
b9f4e0850ee4f0bdd9e874798912ae4c_47_In1Cu1W2
| 47 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.61839326,
0,
0
],
[
0,
3.5523229,
0.02960352
],
[
0,
3.50090932,
6.30059946
]
] |
agm004275621
|
[
[
0,
3.5506088601456494,
0.0930098304494742
],
[
0,
3.5283301498543507,
3.101695179550526
],
[
1.80919663,
1.763308055,
1.582550745
],
[
1.80919663,
5.289924165,
4.747652235
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.631862,
0,
0
],
[
0,
2.9791439,
-0.07766
],
[
0,
-0.07765993,
2.8842213
]
] | -19.338827 | -19.338827 |
[
0,
0,
0,
0
] |
[
[
0,
0.00361743,
-0.00188574
],
[
0,
-0.00361743,
0.00188574
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
8.663,
8.663,
2.321,
3.238
] | 1.664575 |
pbe
| true |
9b3721c75109a39f0ef03817343a2442_47_Sb1Te1Pt2
| 10 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
Pt2SbTe
|
Sb Te Pt2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.63693565,
0.03992962,
-2e-8
],
[
2.61926688,
4.99160083,
-2e-8
],
[
-4.12809856,
-2.51576358,
2.89937455
]
] |
agm004275622
|
[
[
0,
0,
0
],
[
1.3096347925000003,
2.4958012375000003,
1.449687255
],
[
4.128101265,
2.515765225,
-2e-8
],
[
2.818469177500001,
0.01996563249999994,
1.449687255
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Pt",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.149685,
-0.17872088,
0.00000227
],
[
-0.17872088,
2.33403,
0.00000138
],
[
0.00000227,
0.00000138,
2.4429553
]
] | -18.93571 | -18.935709 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.647,
8.634,
2.324,
3.255
] | 1.947121 |
pbe
| true |
da9789884c55a8d724d029046c172c0d_119_Sb1Te1Pt2
| 119 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.07347574,
-0.80730956,
-6e-7
],
[
0.92931432,
5.0525518,
-6e-7
],
[
-3.001398,
-2.12262322,
3.58858783
]
] |
agm004275623
|
[
[
2.536736385,
-0.40365582999999994,
1.794293315
],
[
0,
0,
0
],
[
0.46465567499999993,
2.52627485,
1.794293315
],
[
3.0013950300000003,
2.12262112,
-6e-7
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.8914806,
-0.08259958,
-9.5e-7
],
[
-0.08259958,
0.9498614,
-6.7e-7
],
[
-9.5e-7,
-6.7e-7,
1.0082725
]
] | -16.250915 | -16.250916 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.545,
2.314,
2.35,
3.263
] | 3.409986 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_119_Sb2Te1Pt1
| 119 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.38619196,
-0.06220271,
-0.03781578
],
[
6.26667,
3.91005728,
-0.03781578
],
[
6.26667,
1.76616704,
3.48864329
]
] |
agm004275624
|
[
[
14.93964897,
4.2105162075,
2.5597587975000002
],
[
0.35653671462224606,
0.1004845306941485,
0.0610889850035105
],
[
9.603229265377752,
2.7065262743058516,
1.6454168799964894
],
[
4.97988299,
1.4035054025,
0.8532529325
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.0447195,
0.15887585,
0.09658765
],
[
0.15887585,
0.52577686,
0.02722178
],
[
0.09658765,
0.02722178,
0.4975494
]
] | -18.371861 | -18.371862 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00374198,
0.00105462,
0.00064115
],
[
-0.00374198,
-0.00105462,
-0.00064115
],
[
0,
0,
0
]
] | -0.000002 |
[
8.84,
2.324,
2.324,
3.321
] | 2.037134 |
pbe
| true |
4d8acd1f0c6d2b88f6cc09305207ddf7_166_Sb2Te1Pt1
| 166 |
[
"Pt",
"Sb",
"Te"
] | 4 |
A2BC
|
PtSb2Te
|
Sb2 Te Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.62189901,
0.00251759,
-0.00637174
],
[
3.85480898,
5.38423629,
0.00637174
],
[
-4.95388826,
-3.24663584,
2.96107078
]
] |
agm004275625
|
[
[
2.070535630443062,
2.4159505552776706,
1.48372126
],
[
0.8379569636579715,
0.4308479275709579,
3.584674919643316e-20
],
[
3.426817108240686,
-0.2889267443442529,
1.47734952
],
[
4.42586402265828,
2.2756232414956234,
-8.70235803954289e-20
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Pt",
"Sb",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.7622314,
0.00586403,
0.07410187
],
[
0.00586403,
0.7538416,
-0.1441211
],
[
0.07410187,
-0.1441211,
0.68201905
]
] | -17.636786 | -17.636786 |
[
0,
0,
0,
0
] |
[
[
-0.00223926,
-0.00115135,
0
],
[
0.00433801,
0.00223045,
0
],
[
0.00350388,
0.00180157,
0
],
[
-0.00560262,
-0.00288067,
0
]
] | 0.000001 |
[
8.733,
2.348,
2.316,
3.298
] | 2.684641 |
pbe
| true |
40af41e4eea658518a38a1cf61593a2d_44_Sb2Te1Pt1
| 44 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.