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2025-06-27 00:00:00
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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
KSeW2
|
K W2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.68658964,
0.00917342,
0.01220426
],
[
-4.05746493,
5.31484182,
0.01220426
],
[
0.58561815,
1.18588514,
2.32584623
]
] |
agm004275415
|
[
[
3.636103895,
0.5975292799999999,
1.1690252449999998
],
[
-1.73592339,
3.25036348,
1.1690252449999998
],
[
0,
0,
0
],
[
1.314562355,
2.66200762,
0.01220426
]
] |
[{"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",
"Se",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.2206597,
0.05931098,
0.0763525
],
[
0.05931098,
3.3114762,
0.15461491
],
[
0.0763525,
0.15461491,
3.5576785
]
] | -25.952403 | -25.952402 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000007 |
[
7.722,
3.784,
9.924,
9.924
] | 3.47977 |
pbe
| true |
8d81a0192fe326157d10cd74e7ede59e_12_K1W2Se1
| 12 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
KSeW2
|
K W2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.72018824,
-0.0195854,
-1e-8
],
[
0.02392201,
4.72016826,
-1e-8
],
[
-2.37205715,
-2.35029344,
3.33616935
]
] |
agm004275416
|
[
[
2.3720551249999997,
2.35029143,
-1e-8
],
[
2.3600931075,
-0.009793705000000097,
1.668084665
],
[
0,
0,
0
],
[
0.011959992500000016,
2.360083125,
1.668084665
]
] |
[{"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",
"Se",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.6042411,
0.00102199,
-0.0000022
],
[
0.00102199,
3.6042223,
-0.00000218
],
[
-0.0000022,
-0.00000218,
3.6032033
]
] | -25.204947 | -25.204947 |
[
0,
0,
0.001,
-0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000096 |
[
7.787,
3.752,
9.93,
9.955
] | 4.079127 |
pbe
| true |
0725ff418850820a01808a311a7a760a_216_K1W2Se1
| 119 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.24913988,
0,
0
],
[
0,
2.76851432,
-0.00306983
],
[
0,
1.26647423,
6.86330712
]
] |
agm004275417
|
[
[
0,
3.8642739369501946,
6.201020595844321
],
[
0,
2.1882088880498056,
4.089335339155679
],
[
2.12456994,
1.0087471375,
1.7150593225
],
[
2.12456994,
3.0262414125,
5.1451779675
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.7604523,
0,
0
],
[
0,
-2.789891,
-0.11198602
],
[
0,
-0.11198533,
-3.5083807
]
] | -9.419286 | -9.419286 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00549441,
0.01380574
],
[
0,
0.00549441,
-0.01380574
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.337,
15.337,
7.602,
10.737
] | 1.585635 |
pbe
| true |
5c150d6a654f65781c3b533e4894b62b_10_K1Zn1Cu2
| 10 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.13554214,
0.26135184,
0
],
[
-0.29026024,
5.13398937,
0
],
[
0,
0,
2.77410199
]
] |
agm004275418
|
[
[
0,
0,
0
],
[
2.42264095,
2.697670605,
0
],
[
2.56777107,
0.13067592,
1.387050995
],
[
-0.14513012,
2.566994685,
1.387050995
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.4921815,
0.2642243,
0
],
[
0.2642243,
-3.4352477,
0
],
[
0,
0,
-4.743284
]
] | -8.39191 | -8.39191 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.335,
15.335,
7.677,
10.607
] | 1.745806 |
pbe
| true |
db5add31277e823f546e800a1ef08e5b_123_K1Zn1Cu2
| 65 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.24028603,
-0.0574625,
0.77351205
],
[
2.09648804,
3.68619933,
0.77351205
],
[
3.07130778,
1.75877623,
6.78763368
]
] |
agm004275419
|
[
[
0.23129656352330752,
0.1324513621739416,
0.2249649910446078
],
[
7.58794166336641,
4.345214619708243,
7.720717120699066
],
[
3.918967917090895,
2.2441865585019674,
3.975755821275376
],
[
2.3739166310193873,
1.359417049615848,
0.5805487369809498
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-9.77847,
0.37255365,
-1.8588555
],
[
0.37255365,
-10.215709,
-1.0644686
],
[
-1.8588555,
-1.0644686,
2.6154327
]
] | -10.342498 | -10.342498 |
[
0,
0,
0,
0
] |
[
[
0.0026524,
0.00151889,
0.04976599
],
[
-0.00169102,
-0.00096836,
-0.04692812
],
[
-0.00133684,
-0.00076554,
-0.00148891
],
[
0.00037547,
0.00021501,
-0.00134896
]
] | 0 |
[
15.353,
15.353,
7.563,
10.803
] | 0.859187 |
pbe
| true |
956706210465b69c492a626792620889_8_K1Zn1Cu2
| 8 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.88582412,
0,
0
],
[
0,
4.88582412,
0
],
[
0,
0,
2.67770345
]
] |
agm004275420
|
[
[
0,
0,
0
],
[
2.44291206,
2.44291206,
0
],
[
2.44291206,
0,
1.338851725
],
[
0,
2.44291206,
1.338851725
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.086327,
0,
0
],
[
0,
7.086327,
0
],
[
0,
0,
7.24816
]
] | -21.657474 | -21.657475 |
[
0.012,
0.012,
2.975,
0.471
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.481671 |
[
9.612,
9.612,
12.469,
11.266
] | 3.440649 |
pbe
| true |
26059a24ea1c61d2997282ac4567ee5c_123_Fe1Tc1Ag2
| 123 |
[
"La",
"Ni",
"Rh"
] | 3 |
ABC
|
LaNiRh
|
La Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.30647209,
0.14871345,
-0.01322866
],
[
2.85193154,
4.47741535,
0.01322865
],
[
-4.0740485,
-2.32215226,
2.48810657
]
] |
agm004275421
|
[
[
-4.073821614795049,
-2.322023607358072,
2.488106569999722
],
[
2.3568756769562316,
1.3364392032644161,
-2.8888931998884507e-9
],
[
1.7272526494228542,
0.9674087303549439,
2.488106562889171
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.267783,
0.25644037,
0.06810924
],
[
0.25644037,
-2.5746164,
-0.12011425
],
[
0.06810924,
-0.12011425,
-2.7226562
]
] | -18.729809 | -18.729809 |
[
0,
0,
0
] |
[
[
0.00138277,
0.00078408,
0
],
[
-0.00376948,
-0.00213744,
0
],
[
0.00238671,
0.00135336,
0
]
] | 0.000001 |
[
8.739,
14.532,
13.393
] | 2.395531 |
pbe
| true |
64c74ca772484e02ba94949261d6c43d_107_La1Ni1Rh1
| 44 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.73019456,
0.05189521,
0.03046015
],
[
9.2724372,
2.94979453,
0.03046015
],
[
9.2724372,
1.46469078,
2.56064376
]
] |
agm004275422
|
[
[
28.19100802823399,
4.453102104705456,
2.613770228696542
],
[
7.512686105422689,
1.186717348827805,
0.6965495969576406
],
[
14.2457491066744,
2.250284036189949,
1.3208153061860726
],
[
20.738229159668922,
3.27584781027679,
1.922775018159745
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-2.3308587,
0.2730736,
0.1602819
],
[
0.2730736,
-4.0164557,
0.02531842
],
[
0.1602819,
0.02531842,
-4.04473
]
] | -8.678741 | -8.678741 |
[
0,
0,
0,
0
] |
[
[
0.00073238,
0.00011569,
0.0000679
],
[
-0.00715845,
-0.00113076,
-0.00066371
],
[
0.0066004,
0.00104261,
0.00061197
],
[
-0.00017432,
-0.00002754,
-0.00001616
]
] | 0 |
[
15.307,
15.305,
7.667,
10.682
] | 0.94914 |
pbe
| true |
c73bcbd3d0e084fe36bd48b39db22028_160_K1Zn1Cu2
| 160 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.98698867,
0,
0
],
[
0,
2.87271273,
-0.04003336
],
[
0,
1.42183357,
7.26493984
]
] |
agm004275423
|
[
[
0,
2.3571191719546425,
0.3974040361151344
],
[
1.993494335,
0.9225001343562694,
0.8783664223093975
],
[
0,
2.283890855739856,
3.5291312445868077
],
[
1.993494335,
3.7510220324580237,
5.992424583938929
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.4915707,
0,
0
],
[
0,
-3.105876,
0.0952638
],
[
0,
0.09526394,
-3.0012505
]
] | -9.606755 | -9.606754 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00570831,
0.00534673
],
[
0,
-0.00208671,
0.00755661
],
[
0,
0.00694556,
-0.00595304
],
[
0,
0.00084946,
-0.0069503
]
] | 0 |
[
15.334,
15.338,
7.596,
10.718
] | 1.108305 |
pbe
| true |
5c150d6a654f65781c3b533e4894b62b_6_K1Zn1Cu2
| 6 |
[
"Ir",
"W",
"Zn"
] | 3 |
ABC
|
IrWZn
|
Zn Ir W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.84147944,
-0.00196711,
0
],
[
4.45317535,
3.7804914,
0
],
[
-5.14732554,
-1.88926146,
2.01460094
]
] |
agm004275424
|
[
[
5.140867809921057,
1.8868912392293813,
2.01460094
],
[
3.4785227778683883,
1.276748281279083,
0
],
[
6.822593349264007,
2.5041475617062927,
0
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ir",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.227175,
-0.00994333,
0.00000393
],
[
-0.00994333,
4.2506166,
0.00000144
],
[
0.00000393,
0.00000144,
4.2542887
]
] | -23.357155 | -23.357155 |
[
0,
0,
0
] |
[
[
0.00385974,
0.00141667,
0
],
[
-0.00508432,
-0.00186614,
0
],
[
0.00122458,
0.00044947,
0
]
] | 0.000003 |
[
8.415,
10.069,
10.903
] | 1.238308 |
pbe
| true |
0a586690bec1d171525cf7f0906ed7b8_107_Zn1Ir1W1
| 107 |
[
"Hg",
"Pt",
"Se"
] | 3 |
ABC
|
HgPtSe
|
Hg Pt Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.53888629,
0,
0
],
[
2.26944314,
3.93079083,
0
],
[
2.26944314,
1.31026361,
3.70598514
]
] |
agm004275425
|
[
[
4.538886285,
2.62052722,
1.85299257
],
[
6.8083294274999995,
3.93079083,
2.7794888550000003
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Hg",
"Pt",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.6966474,
0,
0
],
[
0,
3.6966474,
0
],
[
0,
0,
3.6966474
]
] | -9.513925 | -9.513926 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
10.491,
8.662,
3.653
] | 1.779576 |
pbe
| true |
6bc735a8283e202c5013c9ee55a91f54_216_Hg1Pt1Se1
| 216 |
[
"Ir",
"W",
"Zn"
] | 3 |
ABC
|
IrWZn
|
Zn Ir W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.13913095,
0.00167567,
-0.00113516
],
[
6.39275857,
2.63330438,
-0.00930675
],
[
0.74637219,
-0.98358585,
2.44092143
]
] |
agm004275426
|
[
[
13.520187447408544,
2.631668121374366,
-0.008198275189431602
],
[
5.041539521116066,
0.2320353593742949,
1.6174103069922328
],
[
9.248424261475389,
1.422670769251339,
0.8108255781971986
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ir",
"W",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.5927706,
0.1148555,
-0.07780809
],
[
0.1148555,
4.208854,
-0.03767019
],
[
-0.07780809,
-0.03767019,
4.178768
]
] | -22.686263 | -22.686262 |
[
0,
0,
0
] |
[
[
0.00259258,
0.00073375,
-0.00049707
],
[
-0.0056431,
-0.00159711,
0.00108195
],
[
0.00305052,
0.00086336,
-0.00058488
]
] | 0.000011 |
[
8.304,
10.109,
10.821
] | 1.441928 |
pbe
| true |
0a586690bec1d171525cf7f0906ed7b8_42_Zn1Ir1W1
| 42 |
[
"La",
"Ni",
"Rh"
] | 4 |
A2BC
|
La2NiRh
|
La2 Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.65420633,
-0.00849879,
-0.00517187
],
[
6.50292275,
4.03719488,
-0.00517187
],
[
6.50292275,
1.85053759,
3.58810255
]
] |
agm004275427
|
[
[
0.7895292522969258,
0.2246764436819568,
0.1367249831414406
],
[
4.370292247379232,
1.243654642478933,
0.7568157001247826
],
[
9.474814845726693,
2.6962493129795977,
1.6407801183825717
],
[
16.355441399597147,
4.654270120859513,
2.832317413351205
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-1.6011935,
-0.05440336,
-0.03310671
],
[
-0.05440336,
-1.4254978,
-0.00942118
],
[
-0.03310671,
-0.00942118,
-1.4157494
]
] | -24.660903 | -24.660904 |
[
0,
0,
0,
0
] |
[
[
0.00525351,
0.00149499,
0.00090976
],
[
-0.00308006,
-0.00087649,
-0.00053338
],
[
-0.00149533,
-0.00042553,
-0.00025895
],
[
-0.00067812,
-0.00019297,
-0.00011743
]
] | -0.000001 |
[
8.517,
8.516,
14.572,
13.466
] | 5.150872 |
pbe
| true |
4da27eefa76f817e5784fa9c5b0ccdef_160_La2Ni1Rh1
| 160 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.00319788,
-0.01364713,
-0.01902322
],
[
2.95695071,
5.22446298,
0.01902321
],
[
-3.59554355,
-4.12638517,
2.46656538
]
] |
agm004275428
|
[
[
5.327495330193713,
1.0628493566430066,
2.4665653700414163
],
[
3.8919695868226025,
-0.5067144928909177,
1.2237710769998908
],
[
4.504311855341894,
2.6195033903068845,
-5.027050401325723e-9
],
[
1.4855076922432773,
1.5986310830491868,
1.2427942929857432
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.447423,
0.05680162,
0.13984905
],
[
0.05680162,
-3.5120618,
-0.24047281
],
[
0.13984905,
-0.24047281,
-3.9472573
]
] | -9.093005 | -9.093005 |
[
0,
0,
0,
0
] |
[
[
-0.00221198,
-0.00128639,
0
],
[
0.00056446,
0.00032826,
0
],
[
0.00208045,
0.0012099,
0
],
[
-0.00043293,
-0.00025177,
0
]
] | -0.000015 |
[
15.37,
15.301,
7.631,
10.666
] | 1.369207 |
pbe
| true |
4f64aeeb0dfdc75781f72c8772a59f76_44_K1Zn1Cu2
| 44 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.72098551,
0.06422025,
0.03770179
],
[
9.26205303,
2.95229694,
0.03770179
],
[
9.26205303,
1.47179505,
2.55955035
]
] |
agm004275429
|
[
[
0.39746266896571447,
0.0631591707763008,
0.0370788609066456
],
[
13.725083116034286,
2.180996949223699,
1.2803981040933543
],
[
7.061272892500001,
1.12207806,
0.6587384825
],
[
21.1838186775,
3.36623418,
1.9762154475
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.694842,
-0.07907092,
-0.04642017
],
[
-0.07907092,
-4.2098107,
-0.00737644
],
[
-0.04642017,
-0.00737644,
-4.201576
]
] | -8.605627 | -8.605626 |
[
0,
0,
0,
0
] |
[
[
0.00580668,
0.00092272,
0.0005417
],
[
-0.00580668,
-0.00092272,
-0.0005417
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.292,
15.292,
7.664,
10.732
] | 0.704146 |
pbe
| true |
cebf870d9aab1b5ccd9099af871a5763_166_K1Zn1Cu2
| 166 |
[
"Hg",
"Se",
"Ta"
] | 3 |
ABC
|
HgSeTa
|
Ta Hg Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.71465329,
0,
0
],
[
2.35732665,
4.08300952,
0
],
[
2.35732665,
1.36100317,
3.84949829
]
] |
agm004275430
|
[
[
7.0719799425,
4.0830095175,
2.8871237175
],
[
0,
0,
0
],
[
4.714653295,
2.722006345,
1.924749145
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.137845,
0,
0
],
[
0,
3.137845,
0
],
[
0,
0,
3.137845
]
] | -11.846584 | -11.846583 |
[
0.07,
-0.056,
1.394
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.987268 |
[
10.651,
3.697,
8.557
] | 3.485749 |
pbe
| true |
19c6046f22ff510f153a9e39f12fed18_216_Ta1Hg1Se1
| 216 |
[
"La",
"Ni",
"Rh"
] | 4 |
A2BC
|
La2NiRh
|
La2 Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.13587469,
0,
0
],
[
0,
4.13353017,
0
],
[
0,
0,
5.8278964
]
] |
agm004275431
|
[
[
0,
0,
5.100059976354096
],
[
2.067937345,
2.066765085,
2.1871751343312402
],
[
0,
0,
2.1817473230191
],
[
2.067937345,
2.066765085,
5.1007585080166
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-1.2279693,
0,
0
],
[
0,
-1.0804012,
0
],
[
0,
0,
-1.394502
]
] | -24.756552 | -24.756552 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00453484
],
[
0,
0,
0.00263162
],
[
0,
0,
0.00192345
],
[
0,
0,
-0.00002023
]
] | 0.000001 |
[
8.656,
8.63,
14.598,
13.543
] | 2.333706 |
pbe
| true |
a2865685b4fda0e60a614ebe6a70e0b8_99_La2Ni1Rh1
| 25 |
[
"Hg",
"Pt",
"Se"
] | 3 |
ABC
|
HgPtSe
|
Hg Pt Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.72482859,
0,
0
],
[
-2.36241429,
4.09182159,
0
],
[
0,
0,
2.97582665
]
] |
agm004275432
|
[
[
0,
0,
2.9741507537055196
],
[
-2.029080952858845e-8,
2.7278810736394057,
1.4904036752903191
],
[
2.36241432029081,
1.3639405163605947,
1.4870988412458952
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}]
|
[
"Hg",
"Pt",
"Se"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.0998096,
0,
0
],
[
0,
4.0998096,
0
],
[
0,
0,
4.08054
]
] | -9.05589 | -9.05589 |
[
0,
0,
0
] |
[
[
0,
0,
0.0004835
],
[
0,
0,
-0.00218922
],
[
0,
0,
0.00170572
]
] | -0.000001 |
[
10.455,
8.558,
3.667
] | 1.796821 |
pbe
| true |
9e15cca14d672e1e59e506a76d136e6a_187_Hg1Pt1Se1
| 156 |
[
"Ca",
"Cu",
"Rh"
] | 3 |
ABC
|
CaCuRh
|
Ca Cu Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.41297069,
-0.00021469,
-0.00952644
],
[
3.29619686,
4.2936392,
0.00952642
],
[
-4.35170771,
-2.15255233,
2.39363757
]
] |
agm004275433
|
[
[
-4.329646604770771,
-2.141676699307964,
2.3936375699493384
],
[
6.118682010566548,
3.01637316795708,
-1.4051129400046537e-8
],
[
-1.783283188704103,
-0.8863765757148703,
2.393637564101791
]
] |
[{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Ca",
"Rh",
"Cu"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.107132,
0.09322377,
0.10120032
],
[
0.09322377,
-2.2502775,
-0.20527804
],
[
0.10120032,
-0.20527804,
-2.2992911
]
] | -13.842963 | -13.842962 |
[
0,
0,
0
] |
[
[
0.00293779,
0.00144826,
0
],
[
-0.00044698,
-0.00022035,
0
],
[
-0.0024908,
-0.00122791,
0
]
] | -0.000012 |
[
8.202,
13.353,
15.368
] | 2.016731 |
pbe
| true |
b4f1e07d1dc5de025fcf186c99cdee31_107_Ca1Cu1Rh1
| 44 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.85408175,
0,
0
],
[
0,
5.26030325,
0
],
[
0,
0,
4.96444216
]
] |
agm004275434
|
[
[
0,
0,
0
],
[
1.427040875,
2.630151625,
0
],
[
1.427040875,
0,
2.48222108
],
[
0,
2.630151625,
2.48222108
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-4.307746,
0,
0
],
[
0,
-3.1805305,
0
],
[
0,
0,
-3.3364074
]
] | -8.133308 | -8.133307 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.334,
15.242,
7.679,
10.691
] | 1.025183 |
pbe
| true |
ace4c3f289db2feb75f4ac01dcc50ab9_47_K1Zn1Cu2
| 47 |
[
"La",
"Ni",
"Rh"
] | 4 |
A2BC
|
La2NiRh
|
La2 Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.86632336,
0,
0
],
[
2.43316168,
4.21435965,
0
],
[
2.43316168,
1.40478655,
3.97333639
]
] |
agm004275435
|
[
[
0,
0,
0
],
[
7.29948504,
4.21435965,
2.9800022925
],
[
4.86632336,
2.8095730999999997,
1.986668195
],
[
2.43316168,
1.4047865499999999,
0.9933340975
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-1.4606451,
0,
0
],
[
0,
-1.4606451,
0
],
[
0,
0,
-1.4606451
]
] | -23.994281 | -23.994282 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
8.981,
8.922,
14.475,
13.366
] | 3.734684 |
pbe
| true |
926f9a308b93afed1a1112ead9a30258_216_La2Ni1Rh1
| 216 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.77777005,
0,
0
],
[
0,
3.78110694,
0
],
[
0,
0,
7.40552524
]
] |
agm004275437
|
[
[
0,
0,
6.77135864021653
],
[
0,
0,
4.33692921978347
],
[
1.388885025,
1.89055347,
1.85138131
],
[
1.388885025,
1.89055347,
5.55414393
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.0997853,
0,
0
],
[
0,
-4.077966,
0
],
[
0,
0,
-3.6745162
]
] | -9.500337 | -9.500338 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.03714677
],
[
0,
0,
-0.03714677
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
15.333,
15.333,
7.609,
10.741
] | 0.719588 |
pbe
| true |
5c150d6a654f65781c3b533e4894b62b_47_K1Zn1Cu2
| 47 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
As2LaTe
|
La Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.3941252,
0,
0
],
[
0,
4.42471846,
-0.00282197
],
[
0,
2.15625018,
5.68159117
]
] |
agm004275438
|
[
[
0,
0.43483375495065635,
0.657892355727853
],
[
2.1970626,
1.7796478473222113,
0.8837216046465416
],
[
2.1970626,
4.940721904910452,
3.957171524454182
],
[
0,
2.7162494085694955,
3.0193683151996433
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"As",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7818221,
0,
0
],
[
0,
0.87221974,
0.08884469
],
[
0,
0.08884483,
0.9342202
]
] | -20.692346 | -20.692347 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00265377,
-0.00234837
],
[
0,
-0.00246466,
0.00145265
],
[
0,
0.00351173,
0.00214404
],
[
0,
0.00160671,
-0.00124832
]
] | 0.000003 |
[
2.706,
2.687,
3.433,
8.502
] | 1.197649 |
pbe
| true |
863421a322bd05254beaae66beb82fd2_6_La1Te1As2
| 6 |
[
"Hg",
"Mn",
"Se"
] | 4 |
A2BC
|
Hg2MnSe
|
Mn Hg2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.01994473,
0.2134965,
-0.26814754
],
[
8.24532495,
3.66327724,
-0.26814754
],
[
0.85946137,
0.19298495,
3.58472782
]
] |
agm004275439
|
[
[
16.175672301235284,
3.632113645620446,
-0.26315473735641864
],
[
10.151962895170106,
2.2795394374497047,
1.2510759915091403
],
[
4.5311827625,
1.0174396725000001,
0.762108185
],
[
13.593548287500003,
3.0523190175000003,
2.2863245549999998
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Hg",
"Mn",
"Se"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
3.5734954,
-0.04294122,
-0.0485986
],
[
-0.04294122,
3.7550926,
-0.01091241
],
[
-0.04859857,
-0.01091241,
3.5304954
]
] | -13.374708 | -13.374708 |
[
0.03,
0.03,
4.152,
0.072
] |
[
[
-0.00385342,
-0.00086525,
0.00154677
],
[
0.00385342,
0.00086525,
-0.00154677
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 4.728074 |
[
10.414,
10.414,
11.344,
3.882
] | 0.612944 |
pbe
| true |
5dd2771ebdb6dc6b1e48d6e848387da0_71_Mn1Hg2Se1
| 12 |
[
"La",
"Ni",
"Rh"
] | 3 |
ABC
|
LaNiRh
|
La Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.50138324,
0,
0
],
[
2.25069162,
3.89831224,
0
],
[
2.25069162,
1.29943741,
3.67536403
]
] |
agm004275440
|
[
[
6.7520748600000005,
3.8983122375000003,
2.7565230224999997
],
[
0,
0,
0
],
[
4.50138324,
2.598874825,
1.837682015
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.0405345,
0,
0
],
[
0,
-2.0405345,
0
],
[
0,
0,
-2.0405345
]
] | -17.508891 | -17.50889 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000051 |
[
8.937,
14.544,
13.495
] | 1.09431 |
pbe
| true |
8ac1d7e05b804e88f91d25ef0e52db12_216_La1Ni1Rh1
| 216 |
[
"Ba",
"Ir",
"Tc"
] | 4 |
A2BC
|
BaIr2Tc
|
Ba Tc Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.32459562,
-0.00154701,
-0.00090535
],
[
9.91001903,
2.89634254,
-0.00090535
],
[
9.91001903,
1.41774278,
2.52562989
]
] |
agm004275441
|
[
[
22.534509070893048,
3.2238220141233693,
1.8866716721153047
],
[
29.765959203282538,
4.258364548752845,
2.492115175240755
],
[
7.503031577710038,
1.0733953997749917,
0.6281812968775332
],
[
15.55808464956072,
2.225763855474177,
1.3025798560045982
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ir",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.176801,
0.03279037,
0.01918985
],
[
0.03279037,
4.9522877,
0.00274533
],
[
0.01918985,
0.00274533,
4.9492035
]
] | -26.538607 | -26.538607 |
[
0.006,
0.182,
0.04,
0.02
] |
[
[
-0.00086319,
-0.00012349,
-0.00007227
],
[
0.00955824,
0.00136742,
0.00080025
],
[
0.00163016,
0.00023321,
0.00013648
],
[
-0.01032521,
-0.00147714,
-0.00086446
]
] | 0.266003 |
[
8.663,
7.982,
8.126,
11.242
] | 5.909376 |
pbe
| true |
6fc9193400142fef395c420b34c7a121_160_Ba1Tc1Ir2
| 160 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55112499,
0.1081488,
-0.08840437
],
[
3.56453931,
2.83169461,
-0.08840437
],
[
0.90510425,
0.32786777,
6.70947494
]
] |
agm004275442
|
[
[
8.034534661812028,
2.9104547580892524,
0.570515528918007
],
[
4.591513913187971,
1.6632442419107478,
2.519008831081993
],
[
6.7655764125,
2.450783385,
4.89949965
],
[
2.2551921375,
0.816927795,
1.6331665499999999
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.0645783,
0.1703031,
0.13927557
],
[
0.1703031,
-3.473022,
0.05045161
],
[
0.13927393,
0.05045102,
-3.4453979
]
] | -9.584579 | -9.584579 |
[
0,
0,
0,
0
] |
[
[
-0.02189363,
-0.00793082,
0.00341936
],
[
0.02189363,
0.00793082,
-0.00341936
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.342,
15.342,
7.589,
10.757
] | 1.173851 |
pbe
| true |
5c150d6a654f65781c3b533e4894b62b_12_K1Zn1Cu2
| 12 |
[
"Ag",
"Fe",
"Tc"
] | 4 |
A2BC
|
Ag2FeTc
|
Fe Tc Ag2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.70620355,
-0.01563423,
0
],
[
-0.95935195,
2.53049914,
0
],
[
0,
0,
9.16557363
]
] |
agm004275443
|
[
[
0,
0,
9.112661781647109
],
[
0.8734258000000001,
1.257432455,
2.4323581884704106
],
[
0,
0,
4.714448905358906
],
[
0.8734258000000001,
1.257432455,
6.654465291179312
]
] |
[{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Ag",
"Fe",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.065326,
-0.1347731,
0
],
[
-0.1347731,
6.9649143,
0
],
[
0,
0,
7.029115
]
] | -23.233554 | -23.233555 |
[
0.001,
0.007,
2.624,
-0.021
] |
[
[
0,
0,
0.00009919
],
[
0,
0,
-0.00023984
],
[
0,
0,
-0.00678463
],
[
0,
0,
0.00692528
]
] | 2.621994 |
[
9.561,
9.566,
12.633,
11.346
] | 3.232326 |
pbe
| true |
9d2d4f5816cd16c18676dc723deb0dde_35_Fe1Tc1Ag2
| 35 |
[
"Hg",
"Mn",
"Se"
] | 4 |
A2BC
|
HgMnSe2
|
Mn Hg Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.01498267,
0,
0
],
[
0,
3.10970506,
0
],
[
0,
0,
9.610349
]
] |
agm004275444
|
[
[
1.507491335,
1.55485253,
2.40258725
],
[
1.507491335,
1.55485253,
7.2077617499999995
],
[
0,
0,
8.76562056177129
],
[
0,
0,
5.64990293822871
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}]
|
[
"Hg",
"Mn",
"Se",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.660901,
0,
0
],
[
0,
2.8130138,
0
],
[
0,
0,
2.5681477
]
] | -16.600981 | -16.60098 |
[
-0.008,
3.044,
-0.168,
-0.168
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00101374
],
[
0,
0,
0.00101374
]
] | 2.746479 |
[
10.42,
11.498,
3.758,
3.758
] | 3.117878 |
pbe
| true |
e7ddc30ace2d43a5bdcd9fb45f74cc93_47_Mn1Hg1Se2
| 47 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
As2LaTe
|
La Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.10084699,
-0.00848201,
-0.00532477
],
[
4.53471429,
4.08127091,
-0.00532477
],
[
0.00490013,
0.00187646,
4.29598753
]
] |
agm004275445
|
[
[
0.338354538044476,
0.12956971163190079,
0.5366502886186536
],
[
2.6400420305970598,
1.010979448658648,
0.5342023905033613
],
[
8.024927491383199,
3.0730710637789134,
2.6772806226149135
],
[
4.957368055024266,
1.8983778159493019,
2.6798737262229464
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"As",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.6190678,
-0.1833223,
-0.06622832
],
[
-0.1833223,
1.0275887,
-0.02536152
],
[
-0.06622817,
-0.02536146,
0.79627645
]
] | -20.654059 | -20.654058 |
[
0,
0,
0,
0
] |
[
[
0.0038998,
0.00149339,
-0.00055832
],
[
-0.00479122,
-0.00183475,
0.00162031
],
[
0.00155976,
0.0005973,
-0.00151642
],
[
-0.00066835,
-0.00025594,
0.00045443
]
] | 0 |
[
2.773,
2.663,
3.369,
8.511
] | 0.755992 |
pbe
| true |
863421a322bd05254beaae66beb82fd2_38_La1Te1As2
| 8 |
[
"La",
"Ni",
"Rh"
] | 4 |
A2BC
|
LaNi2Rh
|
La Ni2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.05829222,
0.00001594,
0.00001195
],
[
0.00001418,
3.94972457,
-0.46236431
],
[
0.00001373,
0.47252419,
4.03066578
]
] |
agm004275446
|
[
[
2.0291645890396572,
2.8819317612427393,
3.2370546327850382
],
[
0.0000151341003891,
0.9074265538868972,
3.4716247568642746
],
[
2.029153635572201,
0.6707286841938844,
1.4524645104515603
],
[
0.0000144157048308,
2.6458262706763196,
1.221986034899006
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-4.835485,
-0.00364273,
-0.00177423
],
[
-0.00364349,
-4.599345,
-0.10690722
],
[
-0.00177396,
-0.10690595,
-4.8052344
]
] | -24.547471 | -24.54747 |
[
-0.038,
0.286,
0.286,
0.148
] |
[
[
0.00002076,
-0.00056734,
-0.00212665
],
[
-0.0000078,
-0.00010697,
-0.00371796
],
[
-0.00000829,
0.0006277,
0.00282314
],
[
-0.00000467,
0.00004662,
0.00302148
]
] | 0.635961 |
[
8.937,
14.502,
14.502,
13.4
] | 5.230238 |
pbe
| true |
17dc8bd3e1d77604f209a616b5d45612_123_La1Ni2Rh1
| 6 |
[
"K",
"Se",
"W"
] | 3 |
ABC
|
KSeW
|
K W Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.04914,
0.01286328,
-0.01359093
],
[
6.30273094,
3.15694965,
-0.01137978
],
[
0.74640961,
0.1750369,
3.139211
]
] |
agm004275447
|
[
[
13.266379818877647,
3.149502149330218,
-0.0035110081500603005
],
[
4.504119313866488,
1.0677847855577716,
2.1959629898564588
],
[
9.679652357255865,
2.2973758251120104,
0.8968175982936014
]
] |
[{"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",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.5031118,
-0.01632751,
0.02022307
],
[
-0.01633334,
2.5649254,
-0.00468056
],
[
0.02021755,
-0.00468334,
2.5640295
]
] | -16.246364 | -16.246365 |
[
0,
0,
0
] |
[
[
0.00158509,
0.00038966,
-0.00038551
],
[
0.00028626,
0.00008757,
-0.00005334
],
[
-0.00187135,
-0.00047723,
0.00043885
]
] | 0.000037 |
[
7.601,
3.923,
9.936
] | 2.842962 |
pbe
| true |
8f0184518e3ff14b401829d2aa60d516_107_K1W1Se1
| 107 |
[
"K",
"Se",
"W"
] | 3 |
ABC
|
KSeW
|
K W Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.26914548,
0,
0
],
[
-1.63457274,
2.83116303,
0
],
[
0,
0,
7.44597767
]
] |
agm004275448
|
[
[
0,
0,
0.0856781844967288
],
[
1.6345727563457277,
0.9437210005627898,
2.847719893294306
],
[
-1.634572737886256e-8,
1.88744202943721,
4.512579666668742
]
] |
[{"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",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.6394944,
0,
0
],
[
0,
2.6394944,
0
],
[
0,
0,
2.5486667
]
] | -16.25153 | -16.25153 |
[
0.032,
0.017,
0.384
] |
[
[
0,
0,
-0.00250387
],
[
0,
0,
0.00321864
],
[
0,
0,
-0.00071477
]
] | 0.706023 |
[
7.614,
3.937,
9.845
] | 2.365492 |
pbe
| true |
8f0184518e3ff14b401829d2aa60d516_156_K1W1Se1
| 156 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
KSe2W
|
K W Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.54628369,
0,
0
],
[
0,
3.44376682,
-0.00576599
],
[
0,
0.0159452,
7.94016652
]
] |
agm004275449
|
[
[
1.773141845,
2.594784015,
5.9508003975
],
[
0,
0.8596571592476461,
0.2110245021659214
],
[
0,
0.870198850752354,
3.756175762834079
],
[
1.773141845,
0.864928005,
1.9836001325
]
] |
[{"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",
"Se",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.043213,
0,
0
],
[
0,
2.0550992,
-0.04617312
],
[
0,
-0.04617317,
2.3073323
]
] | -21.493783 | -21.493782 |
[
0,
0,
0,
0.001
] |
[
[
0,
0,
0
],
[
0,
0.00195853,
-0.00329233
],
[
0,
-0.00195853,
0.00329233
],
[
0,
0,
0
]
] | 0.000687 |
[
7.587,
3.907,
3.907,
9.842
] | 3.053938 |
pbe
| true |
0f6d076be6df50c7f2c4bdc6bb28bf0a_47_K1W1Se2
| 10 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.00618506,
-0.00042877,
0
],
[
0.87361029,
4.92937056,
0
],
[
-2.93989727,
-2.46447055,
3.21640762
]
] |
agm004275451
|
[
[
0,
0,
0
],
[
0.4368053475,
2.4646854524999995,
1.60820381
],
[
2.939897675,
2.464470895,
0
],
[
2.5030927325,
-0.0002142125000001993,
1.60820381
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.6441925,
-0.18967588,
-4.3e-7
],
[
-0.18967588,
-3.5769281,
-3.6e-7
],
[
-4.3e-7,
-3.6e-7,
-3.417927
]
] | -8.288452 | -8.288451 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
15.29,
15.326,
7.659,
10.646
] | 1.085826 |
pbe
| true |
970bacec29dde99ad172b6ea9b2562ff_119_K1Zn1Cu2
| 119 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.78874391,
0,
0
],
[
0,
3.77847337,
0
],
[
0,
0,
7.42525522
]
] |
agm004275452
|
[
[
0,
0,
0.1459744289159196
],
[
1.394371955,
1.889236685,
1.1881951320034716
],
[
0,
0,
3.6182189797476534
],
[
1.394371955,
1.889236685,
6.185494363585508
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.1033156,
0,
0
],
[
0,
-3.7773411,
0
],
[
0,
0,
-4.1571956
]
] | -9.543564 | -9.543565 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.02288083
],
[
0,
0,
-0.01536889
],
[
0,
0,
-0.00234343
],
[
0,
0,
-0.00516851
]
] | 0 |
[
15.31,
15.342,
7.611,
10.721
] | 1.436733 |
pbe
| true |
5c150d6a654f65781c3b533e4894b62b_25_K1Zn1Cu2
| 25 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
Cu2KZn
|
K Zn Cu2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.90186077,
0.00236872,
-0.01702841
],
[
2.61614378,
5.29034571,
0.01702839
],
[
-3.30033062,
-4.1892284,
2.52793181
]
] |
agm004275453
|
[
[
0.4053579521870835,
0.2518716525991791,
-9.517673999541445e-10
],
[
0.5533137028129165,
-1.7947428375991792,
2.5279318009517677
],
[
3.4302662124999994,
-0.7702512324999999,
1.255451695
],
[
1.7874077175,
1.8737372625000002,
1.2724800950000001
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"Cu",
"K",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
-3.343429,
-0.00942639,
0.06582772
],
[
-0.00942639,
-3.3341153,
-0.10594014
],
[
0.06582772,
-0.10594014,
-3.5095763
]
] | -8.832726 | -8.832726 |
[
0,
0,
0,
0
] |
[
[
-0.00426134,
-0.00264781,
0
],
[
0.00426134,
0.00264781,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
15.3,
15.3,
7.624,
10.812
] | 1.325715 |
pbe
| true |
3dbfe89397a21c88501fe107b794c2a6_71_K1Zn1Cu2
| 71 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
CuKZn2
|
K Zn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.71584173,
0,
0
],
[
0,
4.39418281,
0
],
[
0,
0,
4.39418281
]
] |
agm004275454
|
[
[
2.357920865,
2.197091405,
0
],
[
2.357920865,
0,
2.197091405
],
[
0,
0,
0
],
[
0,
2.197091405,
2.197091405
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"K",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-0.45971414,
0,
0
],
[
0,
-0.77917963,
0
],
[
0,
0,
-0.77917963
]
] | -5.889246 | -5.889246 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000022 |
[
15.328,
7.628,
10.623,
10.623
] | 0.987396 |
pbe
| true |
3c470a21abe0a54d9ac96133cd0c8565_123_K1Zn2Cu1
| 123 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
AsLaTe2
|
La Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.01319791,
0,
0
],
[
0,
4.33770461,
0.01432837
],
[
0,
2.30969234,
6.94621389
]
] |
agm004275455
|
[
[
0,
2.6951759321531177,
3.7399695983872325
],
[
0,
2.8146138986569507,
6.69835964041858
],
[
2.006598955,
1.8456561900219288,
1.9322498014554639
],
[
2.006598955,
4.925341721071079,
5.016448170276584
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"Te",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.89664066,
0,
0
],
[
0,
0.92963606,
0.15629672
],
[
0,
0.1562965,
0.9895808
]
] | -18.983543 | -18.983543 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00197494,
0.00043695
],
[
0,
-0.00297955,
-0.0042055
],
[
0,
0.00102203,
-0.00064959
],
[
0,
0.00393247,
0.00441814
]
] | 0 |
[
2.727,
3.382,
3.295,
8.491
] | 1.068602 |
pbe
| true |
847658b90190b8d1bd7867b3a4ceb353_6_La1Te2As1
| 6 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
CuKZn2
|
K Zn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.27026423,
-0.00147013,
0
],
[
0.00159147,
3.27026417,
0
],
[
0,
0,
7.87114059
]
] |
agm004275456
|
[
[
1.63592785,
1.63439702,
1.9677851475
],
[
1.63592785,
1.63439702,
5.9033554425000005
],
[
0,
0,
0.671825541489676
],
[
0,
0,
3.2637447535103243
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"K",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-7.785947,
-0.00028888,
0
],
[
-0.00028888,
-7.7859464,
0
],
[
0,
0,
-4.530954
]
] | -7.060202 | -7.060202 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.01439249
],
[
0,
0,
0.01439249
]
] | 0.000007 |
[
15.315,
7.597,
10.704,
10.704
] | 0.989048 |
pbe
| true |
9bd8a8371727faf6b27ac53cabe6442b_123_K1Zn2Cu1
| 65 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
CuKZn2
|
K Zn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.29050362,
0.10194,
0.00498335
],
[
-2.43552588,
5.02204843,
-0.07231614
],
[
0.45718852,
0.56615128,
2.6274884
]
] |
agm004275457
|
[
[
1.92748887,
2.561994215,
-0.033666395
],
[
3.37384607,
0.33404564000000003,
1.3162358749999998
],
[
0,
0,
0
],
[
-0.9891686800000001,
2.794099855,
1.27758613
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"K",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.4146154,
-0.14696264,
0.19302902
],
[
-0.14696997,
-1.2237469,
0.0165926
],
[
0.1930163,
0.01661899,
-0.8148943
]
] | -5.862151 | -5.862151 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.317,
7.648,
10.638,
10.638
] | 1.069258 |
pbe
| true |
ff361019175a82c40724760de803e450_12_K1Zn2Cu1
| 12 |
[
"Ag",
"Re",
"Se"
] | 4 |
A2BC
|
AgReSe2
|
Re Ag Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.91955132,
0.00215035,
0
],
[
-1.35905664,
2.5839407,
0
],
[
0,
0,
10.50819022
]
] |
agm004275458
|
[
[
0.7802473400000001,
1.293045525,
2.627047555
],
[
0.7802473400000001,
1.293045525,
7.881142665
],
[
0,
0,
9.968321334175377
],
[
0,
0,
5.7939639958246225
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"Re",
"Se",
"Se"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.9852731,
0.05540767,
0
],
[
0.05540767,
4.043662,
0
],
[
0,
0,
4.2055116
]
] | -20.306165 | -20.306164 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00186525
],
[
0,
0,
-0.00186525
]
] | 0 |
[
9.454,
11.178,
3.754,
3.754
] | 2.872154 |
pbe
| true |
3463f33262cef509cef0f84be1f79c27_65_Re1Ag1Se2
| 65 |
[
"La",
"Ni",
"Rh"
] | 4 |
A2BC
|
LaNiRh2
|
La Ni Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.35456058,
-0.00867505,
0.03261702
],
[
2.1859247,
3.766166,
0.03261702
],
[
2.14305655,
1.23118014,
4.83096233
]
] |
agm004275459
|
[
[
6.5126563724999995,
3.7415033175,
3.6721472775
],
[
2.1708854575,
1.2471677725,
1.2240490925
],
[
6.534077193489103,
3.7538095215479372,
0.85868361391418
],
[
4.348179001510898,
2.4980169734520628,
1.65464861108582
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Rh",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.434697,
-0.24603394,
-0.10196075
],
[
-0.24603394,
-1.1477833,
-0.05857617
],
[
-0.10196039,
-0.05857597,
-0.8835975
]
] | -26.829139 | -26.829138 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.002453,
0.00140924,
0.00216355
],
[
-0.002453,
-0.00140924,
-0.00216355
]
] | 0.00012 |
[
8.576,
14.494,
13.441,
13.441
] | 5.221588 |
pbe
| true |
b948d0b09126b360c8102fab4628f102_166_La1Ni1Rh2
| 12 |
[
"La",
"Ni",
"Rh"
] | 3 |
ABC
|
LaNiRh
|
La Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.43418742,
0,
0
],
[
2.21709371,
3.84011895,
0
],
[
2.21709371,
1.28003965,
3.62049887
]
] |
agm004275460
|
[
[
4.43418742,
2.5600793,
1.810249435
],
[
6.65128113,
3.84011895,
2.7153741525
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-1.9084648,
0,
0
],
[
0,
-1.9084648,
0
],
[
0,
0,
-1.9084648
]
] | -18.648486 | -18.648485 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000084 |
[
8.728,
14.617,
13.39
] | 1.772156 |
pbe
| true |
1cd29407eba218c9fd6dfa7e3ea27cf7_216_La1Ni1Rh1
| 216 |
[
"La",
"Ni",
"Rh"
] | 3 |
ABC
|
LaNiRh
|
La Ni Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
3.1878786,
3.1878786
],
[
3.1878786,
0,
3.1878786
],
[
3.1878786,
3.1878786,
0
]
] |
agm004275461
|
[
[
0,
0,
0
],
[
3.1878786,
3.1878786,
3.1878786
],
[
1.5939393,
1.5939393,
1.5939393
]
] |
[{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"La",
"Ni",
"Rh"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
-2.09818,
0,
0
],
[
0,
-2.09818,
0
],
[
0,
0,
-2.09818
]
] | -18.414376 | -18.414375 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
8.742,
14.476,
13.556
] | 1.720128 |
pbe
| true |
1cd29407eba218c9fd6dfa7e3ea27cf7_216_La1Ni1Rh1
| 216 |
[
"Pb",
"Sb",
"Ta"
] | 4 |
A2BC
|
Pb2SbTa
|
Ta Sb Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.10265303,
0,
0
],
[
0,
3.10265303,
0
],
[
0,
0,
11.17466714
]
] |
agm004275462
|
[
[
0,
0,
10.73408521487129
],
[
0,
0,
6.02791549512871
],
[
1.551326515,
1.551326515,
2.793666785
],
[
1.551326515,
1.551326515,
8.381000355000001
]
] |
[{"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",
"Pb",
"Sb",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.360558,
0,
0
],
[
0,
4.360558,
0
],
[
0,
0,
4.3531632
]
] | -21.47351 | -21.473509 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.02402348
],
[
0,
0,
-0.02402348
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000255 |
[
12.059,
12.059,
2.331,
8.644
] | 5.212781 |
pbe
| true |
953e427995bad881f7d552afd1a3d4d1_123_Ta1Sb1Pb2
| 123 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
CuKZn2
|
K Zn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.19700229,
0.1076602,
0.02175345
],
[
2.96287883,
5.44387518,
-0.02175353
],
[
-3.62965181,
-4.34371691,
2.52441118
]
] |
agm004275463
|
[
[
3.5736455200000004,
-0.7301445100000001,
1.273082295
],
[
1.95658379,
1.9379629799999996,
1.251328805
],
[
8.66941061389023,
5.254275586794856,
-7.571635920041336e-8
],
[
1.440759256109771,
-1.2706894267948567,
2.5244111357163592
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"K",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.4289868,
-0.33890373,
0.04972617
],
[
-0.33890373,
-1.0752046,
-0.08204724
],
[
0.04972617,
-0.08204724,
-1.0071318
]
] | -6.765888 | -6.765888 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00004148,
-0.00002514,
0
],
[
0.00004148,
0.00002514,
0
]
] | 0 |
[
15.361,
7.616,
10.665,
10.665
] | 1.029995 |
pbe
| true |
fbb43bcad6ffc4ca81d232d9c415b82a_71_K1Zn2Cu1
| 71 |
[
"Cu",
"K",
"Zn"
] | 4 |
A2BC
|
CuKZn2
|
K Zn2 Cu
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.96386846,
-0.00624319,
0
],
[
-2.98157341,
5.16507367,
0
],
[
0,
0,
2.74096314
]
] |
agm004275464
|
[
[
2.98193423,
-0.003121595,
1.37048157
],
[
-1.490786705,
2.582536835,
1.37048157
],
[
0,
0,
0
],
[
1.4911475249999997,
2.57941524,
0
]
] |
[{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Cu",
"K",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.141065,
-0.27115855,
0
],
[
-0.27115855,
-1.4533647,
0
],
[
0,
0,
-0.93192196
]
] | -5.839361 | -5.839361 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.295,
7.647,
10.651,
10.651
] | 1.376045 |
pbe
| true |
6ba58554cad9089c0404c0cd5938ad61_65_K1Zn2Cu1
| 65 |
[
"Ir",
"Mg",
"W"
] | 4 |
A2BC
|
Ir2MgW
|
Mg Ir2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42976786,
0,
0
],
[
2.21488393,
3.8362915,
0
],
[
2.21488393,
1.27876383,
3.61689031
]
] |
agm004275465
|
[
[
0,
0,
0
],
[
2.21488393,
1.2787638325000001,
0.9042225775
],
[
4.42976786,
2.5575276650000003,
1.808445155
],
[
6.64465179,
3.8362914975000004,
2.7126677325
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ir",
"Ir",
"Mg",
"W"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.0163746,
0,
0
],
[
0,
4.0163746,
0
],
[
0,
0,
4.0163746
]
] | -31.304678 | -31.304678 |
[
0.415,
0.299,
0.013,
0.1
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.898773 |
[
8.312,
8.274,
6.388,
9.982
] | 6.485054 |
pbe
| true |
3d3bcb9bba272b3f6a6db248bdaa5dd5_216_Mg1Ir2W1
| 216 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgP2Pt
|
Ag P2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.06151502,
-0.01216879,
1e-8
],
[
2.1501319,
4.5821409,
1e-8
],
[
-3.60582079,
-2.28498436,
2.71955614
]
] |
agm004275466
|
[
[
2.530758845,
-0.006083547500000064,
1.35977808
],
[
0,
0,
0
],
[
1.0750672849999998,
2.2910712975,
1.35977808
],
[
3.60582346,
2.284986055,
1e-8
]
] |
[{"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
] |
[
[
4.8529496,
0.01805634,
0.00000475
],
[
0.01805634,
4.835898,
0.00000301
],
[
0.00000475,
0.00000301,
4.8244734
]
] | -18.326021 | -18.326021 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
9.528,
2.32,
2.322,
8.663
] | 1.73029 |
pbe
| true |
3031483ec8f2d714461bf4be46b9066b_119_Ag1P2Pt1
| 119 |
[
"Pb",
"Sb",
"Ta"
] | 4 |
A2BC
|
Pb2SbTa
|
Ta Sb Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.17507715,
0,
0
],
[
0,
5.17507715,
0
],
[
0,
0,
3.74394441
]
] |
agm004275467
|
[
[
0,
0,
0
],
[
2.587538575,
2.587538575,
0
],
[
2.587538575,
0,
1.871972205
],
[
0,
2.587538575,
1.871972205
]
] |
[{"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",
"Pb",
"Sb",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.599,
0,
0
],
[
0,
4.599,
0
],
[
0,
0,
4.5275936
]
] | -20.716302 | -20.716303 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000014 |
[
12.032,
12.032,
2.41,
8.552
] | 2.036448 |
pbe
| true |
2deefa415c01946709342f6360d25088_123_Ta1Sb1Pb2
| 123 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.56032656,
0,
0
],
[
0,
3.76611939,
-0.04824526
],
[
0,
1.98336718,
7.98201641
]
] |
agm004275468
|
[
[
1.78016328,
4.071744210525697,
5.525034590220512
],
[
0,
2.2113448912266276,
7.419739336051148
],
[
1.78016328,
2.149312779901942,
2.4446369491633773
],
[
0,
2.1751951156845393,
4.493262260047415
]
] |
[{"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
] |
[
[
1.6977395,
0,
0
],
[
0,
1.4268415,
0.04750779
],
[
0,
0.04750786,
1.7188356
]
] | -22.089409 | -22.089409 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00035919,
0.00060374
],
[
0,
0.00081534,
-0.00531656
],
[
0,
-0.00133619,
0.00214756
],
[
0,
0.00088004,
0.00256526
]
] | 0.000183 |
[
2.444,
3.299,
3.364,
10.01
] | 3.609089 |
pbe
| true |
73bba94675a4e8f00f0c02a00ade2133_38_Sb1Te2W1
| 6 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.17128264,
0.00450874,
0
],
[
-1.35278844,
2.86827777,
0
],
[
0,
0,
11.00803485
]
] |
agm004275469
|
[
[
0.9092470999999999,
1.436393255,
8.2560261375
],
[
0,
0,
0.5505889891727985
],
[
0,
0,
4.953428435827202
],
[
0.9092470999999999,
1.436393255,
2.7520087125
]
] |
[{"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
] |
[
[
1.7097296,
0.00345788,
0
],
[
0.00345788,
1.7130033,
0
],
[
0,
0,
1.7796239
]
] | -20.945128 | -20.945127 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00387109
],
[
0,
0,
0.00387109
],
[
0,
0,
0
]
] | 0.000228 |
[
2.33,
3.346,
3.346,
9.894
] | 4.349443 |
pbe
| true |
0ac3c54dffc9c1695118ad9871fa5283_65_Sb1Te2W1
| 65 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgP2Pt
|
Ag P2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.61713118,
-0.09558365,
-0.05783803
],
[
5.67964332,
3.39664732,
-0.05783803
],
[
5.67964332,
1.52469774,
3.03576268
]
] |
agm004275470
|
[
[
13.482313365,
3.6193210575,
2.190064965
],
[
17.677040894560037,
4.7453938068268435,
2.8714558770417806
],
[
9.287585835439963,
2.4932483081731567,
1.5086740529582192
],
[
4.494104455,
1.2064403525,
0.7300216549999999
]
] |
[{"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
] |
[
[
4.6381245,
-0.02813877,
-0.01702688
],
[
-0.02813877,
4.73539,
-0.00457086
],
[
-0.01702688,
-0.00457086,
4.740178
]
] | -19.758736 | -19.758736 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00341245,
-0.00091607,
-0.00055432
],
[
0.00341245,
0.00091607,
0.00055432
],
[
0,
0,
0
]
] | 0 |
[
9.446,
2.399,
2.399,
8.937
] | 0.494774 |
pbe
| true |
54d049430843825b4786140a072773fb_166_Ag1P2Pt1
| 166 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
Ba2IrMo
|
Ba2 Mo Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.96974028,
3.3061305,
-0.11032102
],
[
5.8815853,
7.53615775,
0.1103267
],
[
-7.27335786,
-5.6297752,
2.60823285
]
] |
agm004275471
|
[
[
13.343630725747882,
9.741587731331542,
0.000005130556482682562
],
[
1.6599997842521172,
0.8920694436684569,
2.608236239443517
],
[
4.561022605,
1.5487497124999998,
1.2489573349999998
],
[
3.016945115,
3.6637633375000003,
1.3592811949999999
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ba",
"Ir",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
20.105106,
12.101771,
-0.07309982
],
[
12.101771,
12.363553,
0.10013062
],
[
-0.07309982,
0.10013062,
3.563734
]
] | -21.874101 | -21.874102 |
[
0.06,
0.06,
0.009,
0.092
] |
[
[
-0.00796353,
-0.00581381,
0
],
[
0.00796353,
0.00581381,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.5696 |
[
8.066,
8.066,
8.297,
10.514
] | 5.025918 |
pbe
| true |
4090709a498d166cc500aba353bd41cc_71_Ba2Mo1Ir1
| 71 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.85990253,
-0.01512059,
0.01275074
],
[
1.94436014,
3.33444745,
0.01275074
],
[
1.90988057,
1.0922176,
5.41562739
]
] |
agm004275473
|
[
[
1.92853581,
1.102886115,
1.3602822175
],
[
5.802947747327082,
3.318574885036183,
0.37217454035274095
],
[
3.8583865426729176,
2.206524204963817,
2.373891374647259
],
[
5.78560743,
3.3086583449999996,
4.0808466525
]
] |
[{"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
] |
[
[
2.1854513,
-0.17423488,
-0.02334014
],
[
-0.17423488,
2.390482,
-0.0133477
],
[
-0.02334013,
-0.01334769,
2.1987932
]
] | -31.62665 | -31.62665 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00082239,
0.00047031,
0.00414139
],
[
-0.00082239,
-0.00047031,
-0.00414139
],
[
0,
0,
0
]
] | 0.000084 |
[
12.715,
2.5,
2.5,
9.142
] | 4.004595 |
pbe
| true |
3381ebad8be5049280fa858d94b6fbac_166_Y1P2Os1
| 12 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
KSe2W
|
K W Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.20103049,
-0.00088502,
-0.00576853
],
[
6.77785461,
4.61709747,
0.00576853
],
[
-7.46037903,
-2.40240627,
2.4141508
]
] |
agm004275474
|
[
[
3.326311491520702,
-0.29066607721130056,
1.2041911349999999
],
[
-7.10740310050701,
-2.293625685236995,
2.4141508
],
[
4.6092715982357815,
2.633007600019209,
1.209959665
],
[
6.719389600750528,
2.070790297429087,
6.381828266064371e-20
]
] |
[{"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",
"Se",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.2422633,
0.1262548,
-0.0335313
],
[
0.1262548,
1.871496,
0.10880878
],
[
-0.0335313,
0.10880878,
1.8424485
]
] | -21.981648 | -21.981647 |
[
0.006,
-0.005,
0.016,
0.379
] |
[
[
-0.00320854,
-0.00098881,
0
],
[
-0.00047248,
-0.00014561,
0
],
[
-0.00247014,
-0.00076125,
0
],
[
0.00615116,
0.00189567,
0
]
] | 0.570862 |
[
7.6,
3.858,
3.916,
9.915
] | 2.846115 |
pbe
| true |
0f6d076be6df50c7f2c4bdc6bb28bf0a_44_K1W1Se2
| 44 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12245847,
-0.0394688,
0
],
[
-1.0660927,
2.93508961,
0
],
[
0,
0,
11.13494431
]
] |
agm004275475
|
[
[
1.028182885,
1.447810405,
7.733695176212582
],
[
0,
0,
0.015879210032161698
],
[
1.028182885,
1.447810405,
3.397819793638824
],
[
0,
0,
5.555022285116432
]
] |
[{"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
] |
[
[
1.7513167,
-0.05348272,
0
],
[
-0.05348272,
1.7139877,
0
],
[
0,
0,
1.8494806
]
] | -21.397889 | -21.397888 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00037201
],
[
0,
0,
0.0027107
],
[
0,
0,
0.00083407
],
[
0,
0,
-0.00391678
]
] | 0.000323 |
[
2.409,
3.276,
3.345,
9.898
] | 2.786738 |
pbe
| true |
bfcb666448108e64962fc1ed60d3b100_35_Sb1Te2W1
| 35 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.42694908,
-0.47241882,
0.24950392
],
[
2.12233473,
2.73182262,
0.24950392
],
[
0.8978917,
0.36557869,
9.84666559
]
] |
agm004275476
|
[
[
1.6117938775,
0.6562456225,
2.5864183575000004
],
[
0.9878432933117895,
0.4022026904004538,
9.313886343807983
],
[
3.133636106195372,
1.275867222005508,
5.70561595620194
],
[
4.8353816325,
1.9687368675,
7.7592550725
]
] |
[{"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
] |
[
[
1.8622254,
0.08204282,
0.13683067
],
[
0.08204282,
1.6941253,
0.05571093
],
[
0.13683066,
0.05571092,
1.9228964
]
] | -22.36694 | -22.36694 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.0006769,
0.0002756,
0.00193493
],
[
-0.0006769,
-0.0002756,
-0.00193493
],
[
0,
0,
0
]
] | -0 |
[
2.291,
3.403,
3.403,
9.987
] | 2.981366 |
pbe
| true |
7bae9a6077294c1d23488f4b175c9d6f_12_Sb1Te2W1
| 12 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.036249,
0,
0
],
[
2.5181245,
4.36151957,
0
],
[
2.5181245,
1.45383986,
4.11208009
]
] |
agm004275477
|
[
[
5.036249,
2.9076797149999996,
2.056040045
],
[
0,
0,
0
],
[
7.5543735,
4.3615195725,
3.0840600675000003
],
[
2.5181245,
1.4538398574999998,
1.0280200225
]
] |
[{"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
] |
[
[
1.9018177,
0,
0
],
[
0,
1.9018177,
0
],
[
0,
0,
1.9018177
]
] | -19.83602 | -19.83602 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000026 |
[
2.393,
3.332,
3.281,
9.735
] | 3.604648 |
pbe
| true |
fa8ae93be011c0b6d6d65694832f28bc_216_Sb1Te2W1
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.407579,
0,
0
],
[
0,
5.33878153,
0
],
[
0,
0,
5.09768694
]
] |
agm004275478
|
[
[
0,
2.669390765,
2.54884347
],
[
0,
0,
0
],
[
1.7037895,
2.669390765,
0
],
[
1.7037895,
0,
2.54884347
]
] |
[{"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
] |
[
[
1.9561273,
0,
0
],
[
0,
1.6107839,
0
],
[
0,
0,
1.8662444
]
] | -19.45747 | -19.45747 |
[
-0.01,
-0.033,
-0.009,
1.016
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.240709 |
[
2.373,
3.327,
3.307,
9.734
] | 3.866374 |
pbe
| true |
c6feac9067a7c19b0ec1047db70eaf83_47_Sb1Te2W1
| 47 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
Ba2IrMo
|
Ba2 Mo Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.0873453,
0,
0
],
[
0,
5.26735358,
0.00058913
],
[
0,
2.6348453,
6.14935463
]
] |
agm004275479
|
[
[
0,
7.572479804691802,
5.587404407533737
],
[
2.04367265,
2.3052287922447916,
2.1199956514313483
],
[
0,
4.938787028193762,
3.2098375211365786
],
[
2.04367265,
4.939001627543179,
4.457621819904228
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ba",
"Ir",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.2186854,
0,
0
],
[
0,
2.1949909,
0.00325787
],
[
0,
0.00325781,
2.1281538
]
] | -22.185353 | -22.185352 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00004527,
0.0052214
],
[
0,
0.00029268,
-0.00343121
],
[
0,
0.00074672,
-0.00600658
],
[
0,
-0.00099413,
0.00421639
]
] | 0.000181 |
[
7.99,
7.972,
8.28,
10.635
] | 4.829199 |
pbe
| true |
73c3f42d5fdb1418ca745c5d921319e3_38_Ba2Mo1Ir1
| 6 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
KSe2W
|
K W Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.19765663,
-0.03844724,
0.00442304
],
[
1.60128318,
5.98734651,
-0.00442305
],
[
-2.52967383,
-4.77024028,
3.04269666
]
] |
agm004275480
|
[
[
3.7837263524999996,
-0.9171189425000001,
1.5235598474999998
],
[
0.5122792106247075,
0.39075791022440254,
-6.568575000606991e-10
],
[
0.8575168643752926,
-2.1865485552244026,
3.0426966556568575
],
[
1.4855396275000001,
2.0957779324999994,
1.5191368024999998
]
] |
[{"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",
"Se",
"Se",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.914194,
0.04115544,
-0.0317597
],
[
0.04115544,
1.8916322,
0.04163441
],
[
-0.0317597,
0.04163441,
1.9377867
]
] | -21.321942 | -21.321941 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00183181,
-0.00139728,
0
],
[
0.00183181,
0.00139728,
0
],
[
0,
0,
0
]
] | 0.000292 |
[
7.563,
3.879,
3.879,
9.924
] | 2.130004 |
pbe
| true |
5b88e40e800bc7d58df4c99561e628f9_71_K1W1Se2
| 71 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
3.36569392,
3.36569392
],
[
3.36569392,
0,
3.36569392
],
[
3.36569392,
3.36569392,
0
]
] |
agm004275481
|
[
[
0,
0,
0
],
[
5.04854088,
5.04854088,
5.04854088
],
[
1.68284696,
1.68284696,
1.68284696
],
[
3.36569392,
3.36569392,
3.36569392
]
] |
[{"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
] |
[
[
2.4414623,
0,
0
],
[
0,
2.4414623,
0
],
[
0,
0,
2.4414623
]
] | -29.684128 | -29.684128 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
9.36,
9.55,
2.365,
12.459
] | 3.328452 |
pbe
| true |
f65d235b2e32ea298d2f33cd3516ecb8_216_Y2P1Os1
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.46317612,
0,
0
],
[
0,
5.16684271,
0
],
[
0,
0,
5.16684271
]
] |
agm004275483
|
[
[
1.73158806,
0,
2.583421355
],
[
0,
0,
0
],
[
0,
2.583421355,
2.583421355
],
[
1.73158806,
2.583421355,
0
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Sb",
"Te",
"Te",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.8409133,
0,
0
],
[
0,
1.9245329,
0
],
[
0,
0,
1.9245329
]
] | -19.886881 | -19.88688 |
[
-0.02,
-0.016,
-0.016,
1.068
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.329456 |
[
2.342,
3.35,
3.35,
9.729
] | 3.105645 |
pbe
| true |
8c04063d556c124208ef79bf1c9c9a33_123_Sb1Te2W1
| 123 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
SbTe2W
|
Sb Te2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.25090513,
0,
0
],
[
0,
3.25090513,
0
],
[
0,
0,
9.69490192
]
] |
agm004275484
|
[
[
1.625452565,
1.625452565,
7.27117644
],
[
0,
0,
0.7189687880891824
],
[
0,
0,
4.128482171910817
],
[
1.625452565,
1.625452565,
2.42372548
]
] |
[{"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
] |
[
[
1.9843304,
0,
0
],
[
0,
1.9843304,
0
],
[
0,
0,
1.327132
]
] | -22.060003 | -22.060003 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00026641
],
[
0,
0,
-0.00026641
],
[
0,
0,
0
]
] | 0.000063 |
[
2.298,
3.379,
3.379,
10.012
] | 3.796508 |
pbe
| true |
7bae9a6077294c1d23488f4b175c9d6f_123_Sb1Te2W1
| 123 |
[
"Cr",
"Mg",
"Ru"
] | 4 |
A2BC
|
CrMg2Ru
|
Mg2 Cr Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.69371337,
-0.0095863,
0
],
[
-0.84249388,
2.55859096,
0
],
[
0,
0,
8.94834362
]
] |
agm004275486
|
[
[
0.925609745,
1.27450233,
6.7112577149999995
],
[
0,
0,
0.0267500889341918
],
[
0,
0,
4.447421721065808
],
[
0.925609745,
1.27450233,
2.237085905
]
] |
[{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cr"]}, {"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"]}]
|
[
"Cr",
"Mg",
"Mg",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.2664669,
0.01078595,
0
],
[
0.01078595,
3.2734852,
0
],
[
0,
0,
2.3457396
]
] | -20.437026 | -20.437027 |
[
0.804,
-0.006,
-0.006,
-0.277
] |
[
[
0,
0,
0
],
[
0,
0,
0.02673976
],
[
0,
0,
-0.02673976
],
[
0,
0,
0
]
] | 0.548313 |
[
10.611,
6.381,
6.381,
12.638
] | 4.800128 |
pbe
| true |
395a502f655edcea0091fa3d6cfaff3b_65_Mg2Cr1Ru1
| 65 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIr2Mo
|
Ba Mo Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.9514106,
0,
0
],
[
0,
4.53876677,
0
],
[
0,
0,
4.53876677
]
] |
agm004275487
|
[
[
1.9757053,
0,
2.269383385
],
[
0,
0,
0
],
[
0,
2.269383385,
2.269383385
],
[
1.9757053,
2.269383385,
0
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ir",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.5349326,
0,
0
],
[
0,
4.498415,
0
],
[
0,
0,
4.498415
]
] | -26.312464 | -26.312464 |
[
0.07,
0.039,
0.039,
2.074
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.552099 |
[
8.401,
8.038,
8.038,
10.232
] | 3.768719 |
pbe
| true |
42195da1a1194a636761c98af6af14f4_123_Ba1Mo1Ir2
| 123 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
As2LaTe
|
La Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.06746914,
0,
0
],
[
0,
4.38556576,
-0.00145814
],
[
0,
2.17359714,
6.20937547
]
] |
agm004275488
|
[
[
0,
3.9371980271933795,
0.30309895605283294
],
[
0,
3.727949182806621,
2.799401568947167
],
[
2.03373457,
4.919372175,
4.655937997500001
],
[
2.03373457,
1.6397907250000001,
1.5519793325
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"As",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.7382772,
0,
0
],
[
0,
1.2640309,
0.08409997
],
[
0,
0.0840997,
1.0773649
]
] | -20.151666 | -20.151667 |
[
0,
0,
0,
0
] |
[
[
0,
0.00249654,
0.0030793
],
[
0,
-0.00249654,
-0.0030793
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 |
[
2.73,
2.73,
3.315,
8.511
] | 1.916803 |
pbe
| true |
cdb89d92a4db72b3be32b25b71341edc_10_La1Te1As2
| 10 |
[
"Sb",
"Te",
"W"
] | 3 |
ABC
|
SbTeW
|
Sb Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.33347094,
0.04988848,
0
],
[
5.84255656,
4.43247309,
0
],
[
-6.58801378,
-2.24118079,
2.31462048
]
] |
agm004275489
|
[
[
-6.050469673198925,
-2.058313302321706,
2.31462048
],
[
3.7901300311904254,
1.2893668594051482,
0
],
[
8.848353493768775,
3.010127267740174,
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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.2885537,
0.01747837,
-3e-8
],
[
0.01747837,
2.2431216,
-1e-8
],
[
-3e-8,
-1e-8,
2.2371755
]
] | -19.317074 | -19.317074 |
[
0,
0,
0
] |
[
[
-0.00056638,
-0.00019268,
0
],
[
-0.00805815,
-0.00274131,
0
],
[
0.00862453,
0.00293398,
0
]
] | -0.000018 |
[
2.404,
3.399,
9.988
] | 2.378417 |
pbe
| true |
ffe2717ac7d687f3040190a2f305af13_107_Sb1Te1W1
| 107 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIr2Mo
|
Ba Mo Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.08304157,
0.0034899,
-0.00070121
],
[
3.15992495,
5.19791124,
0.00070122
],
[
-3.86063413,
-3.95274288,
2.54455012
]
] |
agm004275490
|
[
[
1.948490879940434,
1.9162400016627632,
1.2726256724871294
],
[
5.08539210814116,
1.081557630864269,
2.544550129678739
],
[
3.374181950789239,
-0.7011546534469957,
1.2719244574483246
],
[
4.978083101129168,
2.8013741109199635,
5.385806700026243e-9
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ir",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.0394363,
0.35512504,
-0.09629722
],
[
0.35512504,
4.6082172,
0.17111759
],
[
-0.09629722,
0.17111759,
4.6479263
]
] | -27.837256 | -27.837255 |
[
0,
0,
0,
0
] |
[
[
0.0012701,
0.00071474,
0
],
[
0.00722449,
0.00406552,
0
],
[
0.01004641,
0.00565353,
0
],
[
-0.018541,
-0.01043379,
0
]
] | 0.000025 |
[
8.372,
7.945,
8.334,
10.377
] | 3.878023 |
pbe
| true |
41efdb59aaf6dd3c3be25bbd0693585f_44_Ba1Mo1Ir2
| 44 |
[
"Ag",
"P",
"Pt"
] | 4 |
A2BC
|
AgP2Pt
|
Ag P2 Pt
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.06127968,
-0.03165724,
0.01363562
],
[
1.83117635,
4.71851119,
-0.01363563
],
[
-2.82426682,
-3.25808399,
2.65068774
]
] |
agm004275491
|
[
[
2.9040859394051664,
-0.43068073257362394,
1.3321616774093712
],
[
-2.56874514103486,
-3.084329847041993,
2.6506877396292734
],
[
1.149037395581658,
1.8492059328670163,
1.3185260526124873
],
[
0.3815054599725958,
-1.0781663513828597,
2.650687735348868
]
] |
[{"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
] |
[
[
4.9788303,
-0.17690153,
0.00073199
],
[
-0.17690153,
5.118688,
-0.0010864
],
[
0.00073199,
-0.0010864,
5.237884
]
] | -18.681692 | -18.681692 |
[
0,
0,
0,
0
] |
[
[
-0.00044053,
-0.00029956,
0
],
[
0.00331532,
0.00225441,
0
],
[
-0.00090769,
-0.00061723,
0
],
[
-0.0019671,
-0.00133762,
0
]
] | -0.000002 |
[
9.491,
2.35,
2.377,
8.687
] | 1.643103 |
pbe
| true |
2af5388680df5e11e803a1fa355530d8_44_Ag1P2Pt1
| 44 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.62416955,
-0.00742722,
-0.00694993
],
[
3.49113573,
3.03232098,
-0.00694993
],
[
1.19958281,
0.44713174,
4.97035089
]
] |
agm004275492
|
[
[
2.328350930156988,
0.8678680540650963,
0.6309966995655131
],
[
8.082954985725678,
3.0128355318216298,
0.158221267103468
],
[
6.972867911451147,
2.599062378809073,
3.973692085018408
],
[
4.703463575670357,
1.7531660408328837,
2.6578665836091013
]
] |
[{"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
] |
[
[
2.7012196,
-0.1373153,
-0.07396041
],
[
-0.1373153,
3.018432,
-0.02756796
],
[
-0.07396054,
-0.027568,
2.9155378
]
] | -30.248978 | -30.248978 |
[
0,
0,
0,
0
] |
[
[
0.00032744,
0.00012205,
0.00488796
],
[
0.00069713,
0.00025985,
-0.00007732
],
[
-0.00391138,
-0.00145792,
-0.00275233
],
[
0.00288681,
0.00107603,
-0.00205831
]
] | 0.000024 |
[
12.643,
2.406,
2.475,
9.244
] | 3.052373 |
pbe
| true |
6958690cdd88e1465cf1f7753d34598e_8_Y1P2Os1
| 8 |
[
"Os",
"P",
"Y"
] | 3 |
ABC
|
OsPY
|
Y P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
0,
3.1091643,
3.1091643
],
[
3.1091643,
0,
3.1091643
],
[
3.1091643,
3.1091643,
0
]
] |
agm004275493
|
[
[
3.1091643,
3.1091643,
3.1091643
],
[
0,
0,
0
],
[
1.55458215,
1.55458215,
1.55458215
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.6175554,
0,
0
],
[
0,
2.6175554,
0
],
[
0,
0,
2.6175554
]
] | -23.203545 | -23.203545 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000029 |
[
9.455,
2.337,
12.706
] | 3.191717 |
pbe
| true |
108ba5d814ed1b9a097b3f99d0c2ef97_216_Y1P1Os1
| 216 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.02412165,
-0.01819188,
-0.01070438
],
[
9.45792116,
3.32130593,
-0.01070438
],
[
9.45792116,
1.60355834,
2.90857152
]
] |
agm004275494
|
[
[
0.4668305588000699,
0.07914953232309,
0.04657282248156
],
[
14.00315142619993,
2.3741866626769097,
1.39700855751844
],
[
7.2349909925,
1.2266680975,
0.7217906900000001
],
[
21.7049729775,
3.6800042924999996,
2.16537207
]
] |
[{"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
] |
[
[
1.7826722,
-0.04219721,
-0.0248295
],
[
-0.04219721,
2.0244005,
-0.00420976
],
[
-0.0248295,
-0.00420976,
2.0290778
]
] | -22.893856 | -22.893856 |
[
0,
0,
0,
0
] |
[
[
0.00539578,
0.00091484,
0.0005383
],
[
-0.00539578,
-0.00091484,
-0.0005383
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000004 |
[
2.431,
2.431,
3.236,
9.998
] | 3.187096 |
pbe
| true |
dca468719e7fca8cc009ce7492ec9a52_166_Sb2Te1W1
| 166 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIrMo2
|
Ba Mo2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.94655597,
0.00319259,
-0.01766127
],
[
3.9567476,
2.96859808,
-0.01766127
],
[
1.5124978,
0.50484933,
6.47038218
]
] |
agm004275495
|
[
[
5.277119381949557,
1.761424174346373,
3.096254030996016
],
[
2.687110955339032,
0.8969177791483832,
0.9552689811987125
],
[
1.53839095869856,
0.5134920823047318,
6.460850227961626
],
[
7.633578559012851,
2.5479752942005116,
5.610598399843644
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Mo",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
4.328753,
-0.04274198,
0.0683844
],
[
-0.04274198,
4.4425387,
0.0228257
],
[
0.0683843,
0.02282567,
4.3567266
]
] | -30.07315 | -30.07315 |
[
0,
0,
0,
0.001
] |
[
[
0.00103855,
0.00034665,
-0.00384529
],
[
-0.00543521,
-0.00181419,
0.01526638
],
[
-0.00399884,
-0.00133475,
0.0035342
],
[
0.0083955,
0.00280229,
-0.01495528
]
] | 0.001427 |
[
8.089,
8.235,
10.657,
10.709
] | 4.348047 |
pbe
| true |
25c513c259d585680d81fa4f017a4e33_8_Ba1Mo2Ir1
| 8 |
[
"Os",
"P",
"Y"
] | 3 |
ABC
|
OsPY
|
Y P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
-1.54022398,
1.54022398,
5.4780119
],
[
1.54022398,
-1.54022398,
5.4780119
],
[
1.54022398,
1.54022398,
-5.4780119
]
] |
agm004275496
|
[
[
5.416164330892741e-17,
-5.416164330892741e-17,
3.6434532143097385
],
[
1.427370921207967e-17,
-1.427370921207967e-17,
6.957420665990652
],
[
-1.6285320038633693e-19,
1.6285320038633693e-19,
0.35514991969961
]
] |
[{"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"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
3.3649786,
0,
0
],
[
0,
3.3649786,
0
],
[
0,
0,
3.1607354
]
] | -24.474522 | -24.474522 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00562182
],
[
0,
0,
-0.00135963
],
[
0,
0,
0.00698145
]
] | 0.000013 |
[
9.306,
2.43,
12.631
] | 1.291786 |
pbe
| true |
de0feff597b292cc364e1431d756aab3_107_Y1P1Os1
| 107 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
AsLaTe2
|
La Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.28956199,
0,
0
],
[
0,
4.29123949,
0
],
[
0,
0,
6.20992652
]
] |
agm004275497
|
[
[
2.144780995,
2.145619745,
1.55248163
],
[
0,
0,
0.0284500331601976
],
[
0,
0,
3.0765132268398023
],
[
2.144780995,
2.145619745,
4.65744489
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"Te",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
0.89558554,
0,
0
],
[
0,
0.79542243,
0
],
[
0,
0,
0.7454235
]
] | -18.301826 | -18.301826 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00182741
],
[
0,
0,
0.00182741
],
[
0,
0,
0
]
] | 0.000019 |
[
2.634,
3.342,
3.342,
8.522
] | 3.279409 |
pbe
| true |
1c824ac9d0370d1485438722565d3a78_123_La1Te2As1
| 47 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIrMo2
|
Ba Mo2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.26830912,
0,
0
],
[
0,
3.09816727,
0.00666661
],
[
0,
2.23524385,
8.31573822
]
] |
agm004275498
|
[
[
0,
2.5187663542231946,
4.276655396970688
],
[
1.63415456,
3.9352828561735835,
6.766121139877973
],
[
0,
2.472399051317538,
8.26541855776258
],
[
1.63415456,
1.3089122149515713,
1.4911502871647109
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Mo",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.5839195,
0,
0
],
[
0,
5.032498,
0.16688097
],
[
0,
0.166881,
4.9216313
]
] | -30.412791 | -30.41279 |
[
0,
0,
0,
0
] |
[
[
0,
0.00096105,
0.0004441
],
[
0,
0.00668606,
-0.01158679
],
[
0,
-0.01677518,
-0.00117629
],
[
0,
0.00912807,
0.01231898
]
] | 0.000128 |
[
8.227,
8.161,
10.699,
10.62
] | 4.451006 |
pbe
| true |
b56502002a199c1e13428bd606f04c40_6_Ba1Mo2Ir1
| 6 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
Os2PY
|
Y P Os2
| 3 |
[
1,
1,
1
] | 3 |
[
[
1.48961167,
5.0408233,
0.00168187
],
[
-1.48961167,
5.0408233,
0.00168187
],
[
0,
2.10413251,
4.39765357
]
] |
agm004275499
|
[
[
0,
5.0408233,
0.00168187
],
[
0,
1.052066255,
2.198826785
],
[
-2.8866620753962025e-17,
7.826914620241415,
1.3879196576860926
],
[
-2.6644530477295802e-17,
4.3588644897585835,
3.0130976523139075
]
] |
[{"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
] |
[
[
4.7394586,
0,
0
],
[
0,
4.3601103,
-0.04350711
],
[
0,
-0.04350698,
4.747217
]
] | -34.552558 | -34.55256 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
-0.00008795,
0.00023379
],
[
0,
0.00008795,
-0.00023379
]
] | -0 |
[
9.472,
2.465,
12.541,
12.541
] | 2.931155 |
pbe
| true |
3ec7c0addea42fa851fc294fa8d0a8b1_12_Y1P1Os2
| 12 |
[
"Cu",
"Mg",
"Ru"
] | 4 |
A2BC
|
CuMgRu2
|
Mg Cu Ru2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.67496064,
0,
0
],
[
0,
4.10921782,
0
],
[
0,
0,
5.26112345
]
] |
agm004275500
|
[
[
1.33748032,
2.05460891,
1.3152808625
],
[
1.33748032,
2.05460891,
3.9458425875000005
],
[
0,
0,
0.08367169729040651
],
[
0,
0,
2.5468900277095936
]
] |
[{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Cu",
"Mg",
"Ru",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
-1.8021579,
0,
0
],
[
0,
-1.0473274,
0
],
[
0,
0,
-0.9727088
]
] | -23.0213 | -23.0213 |
[
0,
0,
0.001,
0.001
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00300674
],
[
0,
0,
-0.00300674
]
] | 0.001207 |
[
15.334,
6.368,
12.663,
12.663
] | 5.038696 |
pbe
| true |
3a8daf690ef51fddd117f938b1b52f0c_47_Mg1Cu1Ru2
| 47 |
[
"As",
"La",
"Te"
] | 4 |
A2BC
|
As2LaTe
|
La Te As2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.00356917,
0.00193102,
-0.01677574
],
[
4.69363834,
3.7433415,
-0.01677574
],
[
-0.05311639,
-0.01859694,
5.15337751
]
] |
agm004275501
|
[
[
10.500545678610893,
3.6764179007538265,
0.44345171098818315
],
[
5.518707391389105,
1.9321924092461735,
2.082909824011817
],
[
7.983068339999999,
2.795006685,
3.8398695225000004
],
[
2.6610227799999997,
0.9316688949999999,
1.2799565075000001
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["La"]}]
|
[
"As",
"As",
"Te",
"La"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
0.9322992,
-0.03274185,
0.00699959
],
[
-0.03274185,
1.0143527,
0.00245067
],
[
0.00699948,
0.00245064,
1.0562719
]
] | -20.215138 | -20.215137 |
[
0,
0,
0,
0
] |
[
[
-0.00108481,
-0.00037981,
-0.00245261
],
[
0.00108481,
0.00037981,
0.00245261
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000007 |
[
2.687,
2.687,
3.421,
8.519
] | 2.322766 |
pbe
| true |
a45a9728cfac5b76fa99261de34cc8e9_12_La1Te1As2
| 12 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.24709604,
-0.01443605,
0
],
[
-1.47215758,
5.03636548,
0
],
[
0,
0,
3.45369459
]
] |
agm004275502
|
[
[
0,
0,
0
],
[
1.8874692299999998,
2.510964715,
0
],
[
2.62354802,
-0.007218025,
1.726847295
],
[
-0.73607879,
2.51818274,
1.726847295
]
] |
[{"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
] |
[
[
1.6364177,
0.02264414,
0
],
[
0.02264414,
1.6495206,
0
],
[
0,
0,
1.6352668
]
] | -20.699535 | -20.699535 |
[
-0.008,
-0.008,
0,
0.439
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.520753 |
[
2.363,
2.363,
3.362,
9.764
] | 4.042568 |
pbe
| true |
1f964d04ec5c52f204393d5d049bb40c_65_Sb2Te1W1
| 65 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.08444382,
-0.02555939,
0
],
[
-0.83558608,
2.96921587,
0
],
[
0,
0,
11.2052281
]
] |
agm004275503
|
[
[
0,
0,
10.539918017719343
],
[
0,
0,
6.267924132280657
],
[
1.12442887,
1.47182824,
2.801307025
],
[
1.12442887,
1.47182824,
8.403921075
]
] |
[{"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
] |
[
[
1.2844787,
0.11313968,
0
],
[
0.11313968,
1.3461385,
0
],
[
0,
0,
1.3742608
]
] | -22.570096 | -22.570097 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0040711
],
[
0,
0,
-0.0040711
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000092 |
[
2.416,
2.416,
3.28,
9.909
] | 2.740341 |
pbe
| true |
4981bdcb7b912f9205f584a7463c5560_65_Sb2Te1W1
| 65 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.48962411,
0.01028932,
-0.00132771
],
[
5.31981179,
5.27201838,
0.00132771
],
[
-6.07911987,
-3.43071927,
2.71459829
]
] |
agm004275504
|
[
[
11.69111604060076,
4.821139101282274,
-2.6874548942790195e-21
],
[
3.101364093550139,
2.3561389109904165,
1.357963
],
[
1.3573922494044854,
-0.3640779646265422,
2.71459829
],
[
3.7154776264446174,
-0.46886933764614924,
1.35663529
]
] |
[{"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
] |
[
[
1.5300254,
-0.01532759,
-0.01084463
],
[
-0.01532759,
1.5608736,
0.02629793
],
[
-0.01084463,
0.02629793,
1.5851231
]
] | -22.571841 | -22.57184 |
[
0,
0,
0,
0
] |
[
[
-0.00269741,
-0.00111235,
0
],
[
0.00271774,
0.00112073,
0
],
[
0.00226031,
0.0009321,
0
],
[
-0.00228064,
-0.00094048,
0
]
] | -0 |
[
2.359,
2.419,
3.373,
10
] | 2.544431 |
pbe
| true |
543753206e5db165852ff0b58a83327f_44_Sb2Te1W1
| 44 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIrMo2
|
Ba Mo2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.79437829,
0,
0
],
[
2.39718914,
4.15205339,
0
],
[
2.39718914,
1.3840178,
3.91459348
]
] |
agm004275505
|
[
[
4.7943782850000005,
2.7680355949999997,
1.95729674
],
[
7.191567427499999,
4.1520533925,
2.93594511
],
[
0,
0,
0
],
[
2.3971891425000003,
1.3840177974999999,
0.97864837
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Mo",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.3185377,
0,
0
],
[
0,
5.3185377,
0
],
[
0,
0,
5.3185377
]
] | -28.23477 | -28.23477 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
8.521,
8.109,
10.368,
10.504
] | 1.980656 |
pbe
| true |
ded77d9499f7eef2ce741344fdd65643_216_Ba1Mo2Ir1
| 216 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.52990547,
0,
0
],
[
0,
3.52990547,
0
],
[
0,
0,
6.52679872
]
] |
agm004275506
|
[
[
0,
0,
4.866981199506317
],
[
0,
0,
1.6598175204936834
],
[
1.764952735,
1.764952735,
3.26339936
],
[
1.764952735,
1.764952735,
0
]
] |
[{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Y",
"Y",
"P",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.9195682,
0,
0
],
[
0,
1.9195682,
0
],
[
0,
0,
1.6652393
]
] | -31.904601 | -31.9046 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.0022572
],
[
0,
0,
-0.0022572
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000563 |
[
9.238,
9.238,
2.508,
12.441
] | 3.075956 |
pbe
| true |
f5cba59fdf705defc9b359c86afcf748_123_Y2P1Os1
| 123 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
-1.68688566,
2.26218954,
5.61527579
],
[
1.68688566,
-2.26218954,
5.61527579
],
[
1.68688566,
2.26218954,
-5.61527579
]
] |
agm004275507
|
[
[
6.119067198447397e-17,
-1.5032180450974692e-16,
11.153237430674354
],
[
1.1102230246251565e-16,
2.26218954,
2.5268121128552785
],
[
1.68688566,
0,
3.521610890340688
],
[
-4.3559786418026646e-17,
-9.340074592568897e-17,
5.25944272612968
]
] |
[{"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
] |
[
[
2.3283598,
0,
0
],
[
0,
2.0806055,
0
],
[
0,
0,
2.0085285
]
] | -31.815159 | -31.815159 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00117149
],
[
0,
0,
-0.00362659
],
[
0,
0,
0.00451608
],
[
0,
0,
0.00028199
]
] | -0 |
[
9.347,
9.099,
2.467,
12.635
] | 3.131239 |
pbe
| true |
06ea030a8bfe1e8c8254eb5889adc932_44_Y2P1Os1
| 44 |
[
"K",
"Se",
"W"
] | 4 |
A2BC
|
K2SeW
|
K2 W Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.23028934,
0,
0
],
[
0,
3.3187611,
0.06994068
],
[
0,
0.73918573,
9.96548679
]
] |
agm004275508
|
[
[
0,
0.8113415968423325,
9.19545785670689
],
[
2.11514467,
0.9355571837074672,
3.496153137846857
],
[
0,
2.5525104156363274,
5.589303306676529
],
[
2.11514467,
2.526696778813873,
6.737713693769725
]
] |
[{"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
] |
[
[
1.6570973,
0,
0
],
[
0,
1.5558213,
0.22270097
],
[
0,
0.22270083,
1.7312735
]
] | -16.147074 | -16.147074 |
[
0.007,
0.008,
-0.011,
0.596
] |
[
[
0,
-0.00201633,
0.00020001
],
[
0,
0.00381364,
-0.002467
],
[
0,
-0.00082262,
-0.0015717
],
[
0,
-0.0009747,
0.00383868
]
] | 0.931455 |
[
7.572,
7.577,
3.922,
9.918
] | 3.979021 |
pbe
| true |
ae948b4965d235ecaa498c0e2f8b08fa_6_K2W1Se1
| 6 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsPY2
|
Y2 P Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.36412718,
-1.89667911,
-0.00298937
],
[
7.36412718,
1.89667911,
-0.00298937
],
[
6.87694389,
0,
3.24583001
]
] |
agm004275509
|
[
[
16.311336801305615,
-8.032026235577803e-17,
2.4459995524969433
],
[
5.293861448694383,
-2.4966578556599472e-17,
0.7938517175030567
],
[
10.802599125,
0,
1.619925635
],
[
0,
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",
"Y",
"P",
"Os"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.6889492,
0,
0.00219717
],
[
0,
1.6742972,
0
],
[
0.00219717,
0,
1.6746267
]
] | -31.253028 | -31.253027 |
[
0,
0,
0,
0
] |
[
[
-0.00353912,
0,
-0.00053072
],
[
0.00353912,
0,
0.00053072
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 |
[
9.208,
9.208,
2.606,
12.455
] | 1.153889 |
pbe
| true |
f5cba59fdf705defc9b359c86afcf748_166_Y2P1Os1
| 166 |
[
"Os",
"P",
"Y"
] | 4 |
A2BC
|
OsP2Y
|
Y P2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.73824928,
-0.02154316,
0.0164074
],
[
-0.0516165,
4.73801707,
-0.01640739
],
[
-1.56747673,
-3.12916521,
3.19422625
]
] |
agm004275512
|
[
[
0.3621115799999999,
1.9835444074999997,
1.5889094325
],
[
0.2493260987826598,
0.2509136292923931,
5.319940999272027e-10
],
[
0.5265135612173402,
-1.0218418842923933,
3.194226254468006
],
[
2.75704447,
-0.39623570750000003,
1.6053168274999998
]
] |
[{"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
] |
[
[
2.5953133,
-0.02243402,
-0.13556337
],
[
-0.02243402,
2.5950286,
0.13470794
],
[
-0.13556337,
0.13470794,
2.7464142
]
] | -30.706563 | -30.706564 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00050988,
0.00051313,
0
],
[
-0.00050988,
-0.00051313,
0
],
[
0,
0,
0
]
] | 0.000006 |
[
12.696,
2.477,
2.477,
9.112
] | 3.214295 |
pbe
| true |
3381ebad8be5049280fa858d94b6fbac_71_Y1P2Os1
| 71 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.26559597,
-0.0104193,
0.01288481
],
[
-1.09067026,
5.15141222,
0.01288481
],
[
0.57340689,
0.70609179,
3.4303073
]
] |
agm004275513
|
[
[
0,
0,
0
],
[
2.087462855,
2.57049646,
0.01288481
],
[
2.91950143,
0.347836245,
1.721596055
],
[
-0.258631685,
2.928752005,
1.721596055
]
] |
[{"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
] |
[
[
2.0061295,
0.00411538,
0.11303316
],
[
0.00411538,
2.0078552,
0.13918874
],
[
0.11303317,
0.13918877,
1.7348664
]
] | -20.801158 | -20.801159 |
[
-0.012,
-0.012,
0.006,
0.304
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.354002 |
[
2.381,
2.381,
3.382,
9.77
] | 3.877651 |
pbe
| true |
3b809294dda8b7e94a9e676deea61a9d_12_Sb2Te1W1
| 12 |
[
"Au",
"Hg",
"Zn"
] | 4 |
A2BC
|
AuHgZn2
|
Zn2 Hg Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.08514796,
-0.23463474,
-0.30327046
],
[
2.0265606,
4.66977912,
0.30327056
],
[
-3.36031493,
-2.53111674,
2.88227162
]
] |
agm004275514
|
[
[
0.1833793951186835,
-0.32112798161814293,
2.882271669829015
],
[
2.6367851693878324,
-0.27630885819342044,
1.289500604949963
],
[
0.0077193329393663995,
0.0048140831158272005,
1.0854400002678792e-10
],
[
1.1190490825541166,
2.183105846695737,
1.5927711151124782
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Hg",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.92649,
-0.07854873,
-0.23309737
],
[
-0.07854873,
6.003456,
0.37377116
],
[
-0.23309737,
0.37377116,
6.2606454
]
] | -6.019682 | -6.019682 |
[
0,
0,
0,
0
] |
[
[
-0.00303891,
-0.00189519,
0
],
[
0.00240587,
0.0015004,
0
],
[
0.00324617,
0.00202444,
0
],
[
-0.00261313,
-0.00162965,
0
]
] | 0 |
[
9.631,
10.536,
10.655,
10.655
] | 1.317831 |
pbe
| true |
ced543f05c01fd409d23224a35df0f11_44_Zn2Hg1Au1
| 44 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12837683,
-0.02252566,
0
],
[
-1.17732793,
2.89847338,
0
],
[
0,
0,
10.96395906
]
] |
agm004275515
|
[
[
0,
0,
10.40605789359231
],
[
0.9755244500000001,
1.43797386,
2.79380501966506
],
[
0,
0,
6.010257285063068
],
[
0.9755244500000001,
1.43797386,
8.199777451679562
]
] |
[{"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
] |
[
[
1.6571434,
-0.03915176,
0
],
[
-0.03915176,
1.6259923,
0
],
[
0,
0,
1.534071
]
] | -21.992222 | -21.992222 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00454375
],
[
0,
0,
0.00264939
],
[
0,
0,
0.00768285
],
[
0,
0,
-0.0057885
]
] | 0.000419 |
[
2.414,
2.335,
3.347,
9.894
] | 3.344333 |
pbe
| true |
552787c65d668d1ed444676fe75bc4f2_35_Sb2Te1W1
| 35 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.91324374,
-0.0307422,
0
],
[
-1.6306855,
4.63484347,
0
],
[
0,
0,
2.72254932
]
] |
agm004275517
|
[
[
0,
0,
0
],
[
1.64127912,
2.302050635,
0
],
[
2.45662187,
-0.0153711,
1.36127466
],
[
-0.81534275,
2.317421735,
1.36127466
]
] |
[{"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
] |
[
[
-4.974571,
0.61190253,
0
],
[
0.61190253,
-4.5525837,
0
],
[
0,
0,
-6.0973206
]
] | -22.113417 | -22.113417 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000012 |
[
15.329,
15.329,
11.619,
9.975
] | 2.906005 |
pbe
| true |
4334782af4c80167dd331b34bd527dc7_65_In1Cu2W1
| 65 |
[
"Au",
"Hg",
"Zn"
] | 4 |
A2BC
|
AuHgZn2
|
Zn2 Hg Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.56427449,
0,
0
],
[
0,
3.16842258,
0.13890249
],
[
0,
-0.30088232,
4.96293176
]
] |
agm004275518
|
[
[
0,
1.0583131435568562,
2.504355419677286
],
[
2.282137245,
2.554261007365367,
3.7815941543966214
],
[
0,
2.740103201440559,
0.37389313188217604
],
[
2.282137245,
1.1170556146283956,
1.1318112086732341
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Hg",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.4882054,
0,
0
],
[
0,
5.886748,
-0.01361053
],
[
0,
-0.01361065,
5.857468
]
] | -6.160348 | -6.160348 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00195964,
0.00580303
],
[
0,
-0.00166111,
0.00008751
],
[
0,
0.00185937,
-0.00749968
],
[
0,
0.00176139,
0.00160914
]
] | 0 |
[
9.643,
10.514,
10.677,
10.697
] | 0.424517 |
pbe
| true |
b195a305c3e61efc2008edc71d0e9a31_6_Zn2Hg1Au1
| 6 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
Cu2InW
|
In Cu2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.0335269,
0,
0
],
[
0,
4.03465237,
0
],
[
0,
0,
3.74260721
]
] |
agm004275519
|
[
[
0,
0,
0
],
[
2.01676345,
2.017326185,
0
],
[
2.01676345,
0,
1.871303605
],
[
0,
2.017326185,
1.871303605
]
] |
[{"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
] |
[
[
-8.534321,
0,
0
],
[
0,
-8.8435335,
0
],
[
0,
0,
0.15128379
]
] | -22.255451 | -22.255451 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
15.356,
15.356,
11.655,
9.892
] | 1.473571 |
pbe
| true |
c64fb43dcc457150d89a6775bd2549d5_123_In1Cu2W1
| 47 |
[
"Cu",
"In",
"W"
] | 4 |
A2BC
|
CuIn2W
|
In2 Cu W
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.37701933,
0.00160138,
0.00094104
],
[
8.88919975,
2.98506647,
0.00094104
],
[
8.88919975,
1.4534528,
2.60731619
]
] |
agm004275520
|
[
[
20.366564122499998,
3.3300904874999997,
1.9568987025000002
],
[
0.1108112167402629,
0.0181184895280095,
0.010647172736510101
],
[
13.466898198259736,
2.2019418354719904,
1.29395196226349
],
[
6.7888547075,
1.1100301625,
0.6522995675000001
]
] |
[{"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
] |
[
[
-2.432074,
-0.01504997,
-0.00884398
],
[
-0.01504997,
-2.3424907,
-0.00144606
],
[
-0.00884398,
-0.00144606,
-2.3408797
]
] | -20.70627 | -20.70627 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00490288,
0.00080166,
0.00047109
],
[
-0.00490288,
-0.00080166,
-0.00047109
],
[
0,
0,
0
]
] | 0.000003 |
[
15.308,
11.553,
11.553,
9.852
] | 1.424114 |
pbe
| true |
e74f9266cacd681ab1d9d2d781ee1120_166_In2Cu1W1
| 166 |
[
"Sb",
"Te",
"W"
] | 4 |
A2BC
|
Sb2TeW
|
Sb2 Te W
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.53400355,
0,
0
],
[
0,
3.64280108,
0.00527242
],
[
0,
1.8108313,
8.12095892
]
] |
agm004275521
|
[
[
0,
5.226846044891613,
7.739812561220114
],
[
1.767001775,
1.5914522735491925,
1.4942911467155664
],
[
0,
3.4088269594165594,
4.5195620009352355
],
[
1.767001775,
3.4069557449986565,
6.561912641234532
]
] |
[{"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
] |
[
[
1.6364228,
0,
0
],
[
0,
1.6025103,
-0.02765088
],
[
0,
-0.02765085,
1.557048
]
] | -23.011083 | -23.011084 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00149056,
-0.00007191
],
[
0,
0.0011011,
0.00212845
],
[
0,
0.00231004,
-0.00387111
],
[
0,
-0.00192058,
0.00181457
]
] | 0.000168 |
[
2.472,
2.339,
3.37,
10.008
] | 3.016644 |
pbe
| true |
2b447dd2e8fb3d716792ffb0d691c44e_38_Sb2Te1W1
| 6 |
[
"Ba",
"Ir",
"Mo"
] | 4 |
A2BC
|
BaIr2Mo
|
Ba Mo Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.09741941,
-0.0301096,
-0.01763133
],
[
9.66647957,
2.91855411,
-0.01763133
],
[
9.66647957,
1.41273187,
2.55391026
]
] |
agm004275522
|
[
[
22.0727839125,
3.225882285,
1.8889856999999999
],
[
29.009170677888616,
4.239617900637676,
2.482600690362324
],
[
15.136397147111387,
2.212146669362324,
1.295370709637676
],
[
7.3575946375,
1.075294095,
0.6296619
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}]
|
[
"Ba",
"Ir",
"Ir",
"Mo"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
5.417424,
0.08635514,
0.05056713
],
[
0.08635514,
4.839168,
0.00739026
],
[
0.05056713,
0.00739026,
4.830875
]
] | -28.189675 | -28.189674 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.01722196,
0.00251695,
0.00147385
],
[
-0.01722196,
-0.00251695,
-0.00147385
],
[
0,
0,
0
]
] | 0.000023 |
[
8.587,
8.079,
8.079,
10.578
] | 4.999445 |
pbe
| true |
a1e2308592ff6c71646dba4f7244edab_166_Ba1Mo1Ir2
| 166 |
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