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2025-06-27 00:00:00
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float64 -117.59
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listlengths 1
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float64 -10.33
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⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Ag",
"P",
"Pb"
] | 4 |
A2BC
|
AgPPb2
|
Ag P Pb2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.97052503,
0.01199998,
-0.00013447
],
[
1.9872147,
3.43746866,
-0.00013447
],
[
1.96041421,
1.13505921,
7.48926836
]
] |
agm004274878
|
[
[
5.938615455,
3.4383958875,
5.616749565
],
[
1.979538485,
1.1461319625000002,
1.872249855
],
[
5.956648219847622,
3.448836667144322,
0.1495399655192002
],
[
3.9601684801523787,
2.292895897855678,
3.5946908044807997
]
] |
[{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ag"]}]
|
[
"Ag",
"P",
"Pb",
"Pb"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.4553547,
-0.00739767,
-0.05363627
],
[
-0.00739767,
5.4638486,
-0.03105484
],
[
-0.05363651,
-0.03105498,
5.480058
]
] | -15.038429 | -15.038429 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00033694,
-0.00019508,
-0.0032722
],
[
0.00033694,
0.00019508,
0.0032722
]
] | 0 |
[
9.499,
2.448,
11.93,
11.93
] | 1.341619 |
pbe
| true |
8a836b6d3b7f0ceec0cf51af1ce4518f_12_Ag1P1Pb2
| 12 |
[
"Ca",
"Se",
"Ta"
] | 4 |
A2BC
|
CaSe2Ta
|
Ca Ta Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.90724053,
0,
0
],
[
0,
3.90724053,
0
],
[
0,
0,
5.57759488
]
] |
agm004274879
|
[
[
1.953620265,
1.953620265,
4.741438667716609
],
[
0,
0,
4.974321938899457
],
[
1.953620265,
1.953620265,
1.9893447581522945
],
[
0,
0,
2.2388818352316417
]
] |
[{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}]
|
[
"Ca",
"Se",
"Se",
"Ta"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.0692601,
0,
0
],
[
0,
1.0692601,
0
],
[
0,
0,
1.0600551
]
] | -23.53821 | -23.53821 |
[
0.001,
0.002,
0.001,
0.06
] |
[
[
0,
0,
0.00534832
],
[
0,
0,
-0.00428648
],
[
0,
0,
0.00196311
],
[
0,
0,
-0.00302494
]
] | 0.09016 |
[
8.272,
3.963,
3.902,
8.616
] | 3.234349 |
pbe
| true |
b624e92565f9f8d9183f5c7f29cf48ba_99_Ca1Ta1Se2
| 99 |
[
"P",
"Pt"
] | 3 |
A2B
|
P2Pt
|
P2 Pt
| 2 |
[
1,
1,
1
] | 3 |
[
[
4.45730204,
-0.03641642,
2e-8
],
[
1.62482887,
4.15075882,
2e-8
],
[
-3.04106316,
-2.05716965,
2.52761869
]
] |
agm004274880
|
[
[
4.035209275879721,
2.729673672319104,
2.65381284e-8
],
[
-0.9941415258797215,
-0.6725009223191041,
2.527618703461872
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Pt"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"Pt"
] |
2023-11-16 00:00:00
|
[
0.6666666666666666,
0.3333333333333333
] |
[
[
3.1502151,
0.16747075,
0.00000265
],
[
0.16747075,
3.0159352,
0.00000179
],
[
0.00000265,
0.00000179,
2.9026568
]
] | -15.695325 | -15.695326 |
[
0,
0,
0
] |
[
[
0.00051804,
0.00035044,
0
],
[
-0.00051804,
-0.00035044,
0
],
[
0,
0,
0
]
] | 0.000002 |
[
2.33,
2.33,
8.718
] | 1.042916 |
pbe
| true |
cfa05d536770d479c08e1d34963fa42a_139_P2Pt1
| 139 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.76619024,
0.0069554,
0.00414775
],
[
7.94521361,
3.70401409,
0.00414775
],
[
7.94521361,
1.76433085,
3.25681966
]
] |
agm004274881
|
[
[
6.164154365,
1.3688250849999999,
0.81627879
],
[
18.492463095,
4.106475255,
2.44883637
],
[
24.572634062137144,
5.456650810005919,
3.253993785951221
],
[
12.412292127862854,
2.7562996999940803,
1.643678954048779
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.665088,
0.02538237,
0.0151364
],
[
0.02538237,
2.5564215,
0.00336122
],
[
0.0151364,
0.00336122,
2.5527894
]
] | -27.314168 | -27.314169 |
[
0.332,
0.015,
0.012,
0.012
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00607907,
-0.00134993,
-0.00080501
],
[
0.00607907,
0.00134993,
0.00080501
]
] | 0.435291 |
[
10.464,
3.519,
9.171,
9.171
] | 5.676309 |
pbe
| true |
b58f0ceb6f5d2f3b513e706978667b27_166_Y2Te1Mo1
| 166 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.5156188,
0,
0
],
[
0,
3.5156188,
0
],
[
0,
0,
8.20572536
]
] |
agm004274882
|
[
[
0,
0,
4.455407802416541
],
[
1.7578094,
1.7578094,
5.716034680419521
],
[
0,
0,
7.861185579130168
],
[
1.7578094,
1.7578094,
2.481685338033771
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.0559208,
0,
0
],
[
0,
3.0559208,
0
],
[
0,
0,
2.8335378
]
] | -27.210744 | -27.210745 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00644377
],
[
0,
0,
0.0004911
],
[
0,
0,
0.01132712
],
[
0,
0,
-0.00537445
]
] | -0.000048 |
[
10.563,
3.457,
9.065,
9.1
] | 4.986959 |
pbe
| true |
497e1dbaa94a59347ddbd62ef7d62020_99_Y2Te1Mo1
| 99 |
[
"Ba",
"Ir",
"Zn"
] | 4 |
A2BC
|
BaIr2Zn
|
Ba Zn Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.72115569,
0.00545403,
0.00220294
],
[
-2.58812817,
5.10227838,
0.00220294
],
[
0.75010028,
1.22287834,
2.6626279
]
] |
agm004274883
|
[
[
-0.9190139450000001,
3.16257836,
1.33241542
],
[
0,
0,
0
],
[
1.5665137599999999,
2.553866205,
0.00220294
],
[
3.235627985,
0.6141661850000001,
1.33241542
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ba",
"Ir",
"Ir",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.4809417,
0.16919212,
-0.13770486
],
[
0.16919212,
1.6529927,
-0.22449838
],
[
-0.13770491,
-0.22449847,
1.7475727
]
] | -18.486187 | -18.486187 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 |
[
8.456,
7.95,
7.95,
10.707
] | 3.567387 |
pbe
| true |
d804f5837faa4db501c9675eb6e7361c_12_Ba1Zn1Ir2
| 12 |
[
"Re",
"Sb",
"Te"
] | 3 |
ABC
|
ReSbTe
|
Re Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.67549477,
0,
0
],
[
-2.33774739,
4.04909725,
0
],
[
0,
0,
3.41837941
]
] |
agm004274884
|
[
[
0,
0,
2.837112705716544
],
[
2.3377474067108075,
1.3496990698363425,
1.1497785462095556
],
[
-2.671080728999236e-8,
2.6993981801636577,
2.849867602257695
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.1620398,
0,
0
],
[
0,
4.1620398,
0
],
[
0,
0,
3.8390253
]
] | -17.291437 | -17.291437 |
[
0,
0,
0
] |
[
[
0,
0,
0.00049145
],
[
0,
0,
-0.00414009
],
[
0,
0,
0.00364863
]
] | -0.000021 |
[
11.104,
2.329,
3.425
] | 2.099007 |
pbe
| true |
a66b177d5c23ab8e1e63856190587a6e_156_Re1Sb1Te1
| 156 |
[
"Rh",
"Sb",
"Zn"
] | 4 |
A2BC
|
RhSbZn2
|
Zn2 Sb Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.9643244,
-0.00797255,
-0.01531287
],
[
1.65440641,
4.68054696,
0.01531287
],
[
-3.29946718,
-2.3503072,
2.86956221
]
] |
agm004274885
|
[
[
3.308920096791103,
2.3359728341936954,
-3.5303775919857116e-19
],
[
2.4865938601252733,
-0.011361574367373839,
1.42712467
],
[
3.31880693757411,
2.3219448023657097,
2.86956221
],
[
0.8335717705095125,
2.3342655628079685,
1.4424375399999998
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Sb",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
5.9827356,
-0.268055,
-0.08746753
],
[
-0.268055,
6.1732006,
0.12390031
],
[
-0.08746753,
0.12390031,
6.3658733
]
] | -14.379941 | -14.379941 |
[
0,
0,
0,
0
] |
[
[
0.00106445,
0.00075146,
0
],
[
-0.00096692,
-0.00068261,
0
],
[
0.00339877,
0.00239941,
0
],
[
-0.0034963,
-0.00246826,
0
]
] | -0.000006 |
[
13.367,
2.422,
10.734,
10.734
] | 2.54963 |
pbe
| true |
5c9b4fa56a46b41b785add121ee518ad_119_Zn2Sb1Rh1
| 44 |
[
"Ba",
"Ir",
"Zn"
] | 4 |
A2BC
|
BaIr2Zn
|
Ba Zn Ir2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.16368755,
0.0002745,
0
],
[
1.42728771,
4.96251136,
0
],
[
-3.2954843,
-2.48139042,
3.10582581
]
] |
agm004274886
|
[
[
2.5818454400000004,
0.00013850500000001098,
1.552912905
],
[
0,
0,
0
],
[
3.29548763,
2.4813929299999997,
0
],
[
0.71364552,
2.481256935,
1.552912905
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ba",
"Ir",
"Ir",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
1.5502198,
-0.00674328,
0.00000167
],
[
-0.00674328,
1.5540979,
0.00000126
],
[
0.00000167,
0.00000126,
1.559181
]
] | -18.414212 | -18.414211 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000042 |
[
8.335,
7.999,
7.999,
10.638
] | 3.549143 |
pbe
| true |
5cb0bcf902f04758565345322d2ffe47_139_Ba1Zn1Ir2
| 139 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.54257627,
0.01250399,
-1e-8
],
[
4.06054685,
5.13005067,
-1e-8
],
[
-5.30156025,
-2.5712767,
2.84384519
]
] |
agm004274887
|
[
[
3.2712887900000007,
0.006252310000000039,
1.4219225850000001
],
[
5.30156156,
2.57127733,
-1e-8
],
[
0,
0,
0
],
[
2.03027408,
2.56502565,
1.4219225850000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.942795,
0.05623153,
8.4e-7
],
[
0.05623153,
1.8541272,
4.1e-7
],
[
8.4e-7,
4.1e-7,
1.8268584
]
] | -22.545244 | -22.545244 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000574 |
[
3.501,
4.875,
9.815,
9.972
] | 5.161385 |
pbe
| true |
bcff4d5d7a09526e16f8f9b1e736d370_119_Zr2Te1Br1
| 119 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.55225822,
0,
0
],
[
0,
3.63393628,
-0.01117519
],
[
0,
0.03000491,
7.66420461
]
] |
agm004274888
|
[
[
1.77612911,
2.7479558925,
5.7397720649999995
],
[
1.77612911,
0.9159852975,
1.9132573549999998
],
[
0,
0.9358625652514593,
7.325977063911416
],
[
0,
0.9261129397485408,
4.164742256088584
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.9792231,
0,
0
],
[
0,
1.8587447,
-0.06565328
],
[
0,
-0.06565359,
1.725392
]
] | -23.859353 | -23.859354 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0.0006185,
-0.00149812
],
[
0,
-0.0006185,
0.00149812
]
] | -0.000052 |
[
3.479,
4.893,
9.956,
9.956
] | 3.504446 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_47_Zr2Te1Br1
| 10 |
[
"Re",
"Sb",
"Te"
] | 3 |
ABC
|
ReSbTe
|
Re Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.27077401,
0.00457111,
-1e-8
],
[
5.84513533,
4.32418415,
-1e-8
],
[
-6.5579532,
-2.16437714,
2.27440033
]
] |
agm004274889
|
[
[
-6.499037846835654,
-2.144932804247606,
2.2744003299101623
],
[
-1.6498920483794217,
-0.5445279190477581,
2.274400322515866
],
[
8.148932835215076,
2.689461703295364,
-1.2426028e-8
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.1352386,
-0.00412047,
0.00000267
],
[
-0.00412047,
4.1463633,
8.8e-7
],
[
0.00000267,
8.8e-7,
4.1477404
]
] | -18.89086 | -18.89086 |
[
0,
0,
0
] |
[
[
0.00297879,
0.00098311,
0
],
[
0.00364135,
0.00120178,
0
],
[
-0.00662014,
-0.0021849,
0
]
] | 0.000002 |
[
11.219,
2.397,
3.373
] | 0.723593 |
pbe
| true |
6967bc6458e1fc837eebfc1c70034f14_107_Re1Sb1Te1
| 107 |
[
"Re",
"Sb",
"Te"
] | 3 |
ABC
|
ReSbTe
|
Re Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.44141302,
-0.0063554,
0.00392086
],
[
7.56378443,
3.02946572,
0.01056533
],
[
0.87762845,
-1.35604618,
2.71613565
]
] |
agm004274890
|
[
[
0.90889879915559,
-1.3469939818072851,
2.7105510433847395
],
[
6.32130306411125,
0.2197987604706249,
1.743943714757175
],
[
10.530252486733161,
1.43821318133666,
0.9922627318580856
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
4.4254637,
0.15304525,
-0.09441901
],
[
0.15304525,
4.1220264,
0.2659678
],
[
-0.09441901,
0.2659678,
4.389055
]
] | -17.658589 | -17.658588 |
[
0.001,
0,
0
] |
[
[
-0.00672509,
-0.00194679,
0.00120104
],
[
-0.00054951,
-0.00015907,
0.00009814
],
[
0.0072746,
0.00210586,
-0.00129918
]
] | 0.001014 |
[
11.102,
2.405,
3.361
] | 3.800677 |
pbe
| true |
6967bc6458e1fc837eebfc1c70034f14_42_Re1Sb1Te1
| 42 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
Re2SbTe
|
Re2 Sb Te
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.06445305,
0.00298736,
0
],
[
1.42688945,
4.85928802,
0
],
[
-3.24566947,
-2.43113635,
3.03379289
]
] |
agm004274891
|
[
[
0,
0,
0
],
[
0.7134456149999999,
2.42964468,
1.516896445
],
[
3.24567125,
2.43113769,
0
],
[
2.532227415,
0.0014943499999999776,
1.516896445
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Re",
"Sb",
"Te"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.025888,
0.04646142,
0.00000467
],
[
0.04646142,
7.998662,
0.0000035
],
[
0.00000467,
0.0000035,
7.963876
]
] | -28.035134 | -28.035133 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000327 |
[
11.107,
11.112,
2.443,
3.373
] | 3.430582 |
pbe
| true |
56710972e9542d113c2a7e622492eae4_119_Re2Sb1Te1
| 119 |
[
"Re",
"Sb",
"Te"
] | 4 |
A2BC
|
ReSbTe2
|
Re Sb Te2
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.03776882,
0.01600588,
-0.01589677
],
[
4.61596384,
5.31256285,
0.01589677
],
[
-5.40387018,
-3.58938801,
2.72858563
]
] |
agm004274892
|
[
[
3.730382485,
-0.4545488824999999,
1.35634443
],
[
2.519479995,
2.1937296025000004,
1.3722412
],
[
5.34955196490378,
1.327521503335602,
2.72858563
],
[
6.72717684509622,
3.0759435816643976,
-1.091708109136391e-19
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Re",
"Sb",
"Te",
"Te"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.7368712,
-0.08815414,
-0.03305909
],
[
-0.08815414,
2.8893592,
0.07230233
],
[
-0.03305909,
0.07230233,
2.9899368
]
] | -21.193196 | -21.193195 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.003412,
-0.00156011,
0
],
[
0.003412,
0.00156011,
0
]
] | -0.000006 |
[
11.192,
2.355,
3.331,
3.331
] | 2.563376 |
pbe
| true |
f51e98d796a2c29630f09d34786535a3_71_Re1Sb1Te2
| 71 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.29624357,
-0.0132367,
-0.00776051
],
[
8.87041437,
2.7813789,
-0.00776051
],
[
8.87041437,
1.35162826,
2.43089075
]
] |
agm004274893
|
[
[
26.888764235033623,
4.0971720359095345,
2.4021205574978475
],
[
13.666844229966381,
2.0824836540904657,
1.220934037502153
],
[
6.7592680775,
1.029942615,
0.6038424325
],
[
20.2778042325,
3.089827845,
1.8115272975
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.844565,
-0.0541338,
-0.03173797
],
[
-0.0541338,
10.191585,
-0.00483607
],
[
-0.03173797,
-0.00483607,
10.196998
]
] | -32.505331 | -32.505333 |
[
0,
0,
0,
0
] |
[
[
0.00629518,
0.00095923,
0.00056238
],
[
-0.00629518,
-0.00095923,
-0.00056238
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000003 |
[
13.302,
13.302,
12.555,
10.342
] | 4.43495 |
pbe
| true |
febdd05a7a6aba86fdf3fc828d6386c4_166_Zr1Ru1Rh2
| 166 |
[
"Ca",
"P",
"Re"
] | 3 |
ABC
|
CaPRe
|
Ca Re P
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.58441443,
0,
0
],
[
2.29220721,
3.97021935,
0
],
[
2.29220721,
1.32340645,
3.7431587
]
] |
agm004274894
|
[
[
2.2922072125,
1.32340645,
0.935789675
],
[
0,
0,
0
],
[
4.584414425,
2.6468129,
1.87157935
]
] |
[{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Ca",
"P",
"Re"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
1.5628113,
0,
0
],
[
0,
1.5628113,
0
],
[
0,
0,
1.5628113
]
] | -15.143428 | -15.143428 |
[
0.071,
-0.033,
2.124
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.527823 |
[
8.393,
2.378,
10.993
] | 4.418668 |
pbe
| true |
30f96eb17f29df7a1b45afccd40e74ac_216_Ca1Re1P1
| 216 |
[
"As",
"Mo",
"Re"
] | 3 |
ABC
|
AsMoRe
|
Re Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.59171929,
-0.00066447,
0.00095101
],
[
1.78899557,
4.22887471,
-0.00095102
],
[
-2.73812701,
-2.79655433,
2.40121464
]
] |
agm004274895
|
[
[
4.269910768584846,
2.8294761373519073,
-6.6919003000594645e-9
],
[
-0.6259998773586246,
-1.3969435079586432,
2.401214636689827
],
[
3.6420073325620375,
1.4312712274323651,
2.40121463000091
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
10.821389,
0.35793895,
0.0590901
],
[
0.35793895,
10.51842,
-0.08915709
],
[
0.0590901,
-0.08915709,
10.208409
]
] | -27.202905 | -27.202904 |
[
0,
0,
0
] |
[
[
0.00825488,
0.00547014,
0
],
[
-0.00757674,
-0.00502076,
0
],
[
-0.00067814,
-0.00044937,
0
]
] | -0.000004 |
[
11.309,
10.739,
2.786
] | 1.526131 |
pbe
| true |
67ba2023abd378b6c828d36a390bfff4_44_Re1Mo1As1
| 44 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTeY2
|
Y2 Te Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.02705999,
-0.00550596,
-0.01163654
],
[
-3.08945151,
3.90051513,
0.02755034
],
[
1.84815082,
1.44278822,
3.04929522
]
] |
agm004274896
|
[
[
-0.6206503449999999,
2.671651675,
1.5384227799999999
],
[
2.46880424,
1.9475045850000001,
0.0079569
],
[
0,
0,
0
],
[
4.937605405,
0.71864113,
1.51882934
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.824783,
0.1588663,
-0.37995735
],
[
0.15886614,
2.5567765,
-0.19627637
],
[
-0.37995723,
-0.19627628,
2.8810337
]
] | -27.703673 | -27.703672 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000192 |
[
10.443,
3.451,
9.231,
9.231
] | 2.958241 |
pbe
| true |
4454cea565938cc9f06876525bb69754_123_Y2Te1Mo1
| 12 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
Mo2TeY
|
Y Te Mo2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.7689016,
-0.0128425,
0
],
[
2.96817202,
4.946751,
0
],
[
-4.36853694,
-2.46695433,
2.84787849
]
] |
agm004274898
|
[
[
0,
0,
0
],
[
4.36853681,
2.46695425,
0
],
[
1.484085945,
2.4733754599999997,
1.423939245
],
[
2.8844507350000006,
-0.006421290000000024,
1.423939245
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Mo",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.5236015,
0.03988372,
-2.1e-7
],
[
0.03988372,
4.4754972,
-1.2e-7
],
[
-2.1e-7,
-1.2e-7,
4.452974
]
] | -30.132588 | -30.132587 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000011 |
[
10.442,
10.442,
3.473,
9.493
] | 5.456686 |
pbe
| true |
7182ece5c902e5b9e291f75697c217f7_139_Y1Te1Mo2
| 139 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.07607706,
0,
0
],
[
0,
3.07607706,
0
],
[
0,
0,
6.39539533
]
] |
agm004274899
|
[
[
0,
0,
0.0313251579579664
],
[
0,
0,
3.1663725070420337
],
[
1.53803853,
1.53803853,
4.7965464975000005
],
[
1.53803853,
1.53803853,
1.5988488325
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
13.249028,
0,
0
],
[
0,
13.249028,
0
],
[
0,
0,
13.57843
]
] | -39.575209 | -39.57521 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.03125263
],
[
0,
0,
-0.03125263
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000025 |
[
11.307,
11.307,
10.769,
2.797
] | 2.52753 |
pbe
| true |
aae22bd7e6cbdacf9303c114c9f92034_123_Re2Mo1As1
| 123 |
[
"Mo",
"Te",
"Y"
] | 4 |
A2BC
|
MoTe2Y
|
Y Te2 Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.42821902,
0.00296364,
0.04385849
],
[
4.2387891,
3.3909051,
0.04385849
],
[
1.3443592,
0.47197423,
5.15092355
]
] |
agm004274900
|
[
[
2.7036470891384314,
0.9491895768775301,
0.7778562173497613
],
[
9.542553749427174,
3.350175614988215,
0.45585905021594575
],
[
8.307955481881988,
2.9167359838370572,
3.8420495748176107
],
[
5.629902766108814,
1.9765320145774552,
2.869912881107446
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Mo",
"Te",
"Te",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
2.286956,
0.0053885,
0.03095493
],
[
0.0053885,
2.2734995,
0.01086758
],
[
0.03095506,
0.01086762,
2.088686
]
] | -24.848262 | -24.848263 |
[
0,
0,
0,
0
] |
[
[
0.0034432,
0.00120883,
-0.0027664
],
[
-0.00327709,
-0.00115051,
0.0023371
],
[
0.00087034,
0.00030556,
-0.00016468
],
[
-0.00103645,
-0.00036387,
0.00059398
]
] | 0.000259 |
[
10.411,
3.427,
3.444,
9.149
] | 2.655187 |
pbe
| true |
4e8230c999aeb766d2f2dbd4021a56f3_8_Y1Te2Mo1
| 8 |
[
"Au",
"Sr",
"W"
] | 4 |
A2BC
|
AuSrW2
|
Sr W2 Au
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.82103579,
0,
0
],
[
0,
2.82103579,
0
],
[
0,
0,
9.74696381
]
] |
agm004274902
|
[
[
0,
0,
4.590431538002172
],
[
1.410517895,
1.410517895,
7.241888746151214
],
[
0,
0,
0.2862231986572597
],
[
1.410517895,
1.410517895,
2.501902134719717
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Au", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Au"]}]
|
[
"Au",
"Sr",
"W",
"W"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.319548,
0,
0
],
[
0,
6.319548,
0
],
[
0,
0,
6.057585
]
] | -28.14403 | -28.14403 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0012706
],
[
0,
0,
0.00305017
],
[
0,
0,
0.00547839
],
[
0,
0,
-0.00725795
]
] | 0 |
[
9.744,
8.309,
9.932,
9.955
] | 3.239756 |
pbe
| true |
9f5f6c93cb1ce81ddc3766e80ed07293_99_Sr1W2Au1
| 99 |
[
"Ba",
"Ir",
"Zn"
] | 4 |
A2BC
|
BaIrZn2
|
Ba Zn2 Ir
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.48889007,
0,
0
],
[
0,
3.48889007,
0
],
[
0,
0,
7.39759733
]
] |
agm004274903
|
[
[
0,
0,
3.9008666252280153
],
[
1.744445035,
1.744445035,
6.198315421478419
],
[
0,
0,
7.085086866457776
],
[
1.744445035,
1.744445035,
1.3097244118357891
]
] |
[{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Ba",
"Ir",
"Zn",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.1638098,
0,
0
],
[
0,
2.1638098,
0
],
[
0,
0,
2.1671126
]
] | -13.244952 | -13.244952 |
[
0.007,
0.259,
0.001,
0.007
] |
[
[
0,
0,
0.0001129
],
[
0,
0,
-0.00016091
],
[
0,
0,
-0.01138395
],
[
0,
0,
0.01143196
]
] | 0.314998 |
[
8.069,
8.136,
10.773,
10.712
] | 3.421634 |
pbe
| true |
0830a90400ede69992794304eb7197da_99_Ba1Zn2Ir1
| 99 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.96123124,
0,
0
],
[
0,
4.67768156,
0.00017597
],
[
0,
3.38636622,
4.54193904
]
] |
agm004274904
|
[
[
0,
0,
0
],
[
1.48061562,
2.33884078,
0.000087985
],
[
1.48061562,
4.03202389,
2.271057505
],
[
0,
1.69318311,
2.27096952
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.804307,
0,
0
],
[
0,
9.70864,
0.27964914
],
[
0,
0.27964956,
9.712827
]
] | -33.816644 | -33.816643 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000003 |
[
13.279,
13.384,
12.707,
10.198
] | 3.415478 |
pbe
| true |
f35404646e1cc36b634e8f4f5a673fe3_10_Zr1Ru1Rh2
| 10 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.89909359,
0,
0
],
[
0,
3.79373928,
0
],
[
0,
0,
5.77366704
]
] |
agm004274905
|
[
[
1.449546795,
1.89686964,
4.362136684171819
],
[
0,
0,
0.1253198103066864
],
[
1.449546795,
1.89686964,
1.25478961438644
],
[
0,
0,
2.918254393398384
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.317724,
0,
0
],
[
0,
8.158954,
0
],
[
0,
0,
7.7076635
]
] | -35.312986 | -35.312984 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.0025101
],
[
0,
0,
-0.00582564
],
[
0,
0,
0.00701921
],
[
0,
0,
0.00131652
]
] | 0 |
[
13.4,
12.633,
12.706,
10.149
] | 3.239438 |
pbe
| true |
90f4fce2f8fb256bed322b5de68cc4a9_25_Zr1Ru2Rh1
| 25 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.84292331,
0,
0
],
[
0,
2.84292331,
0
],
[
0,
0,
7.85014302
]
] |
agm004274906
|
[
[
1.421461655,
1.421461655,
5.887607265
],
[
0,
0,
7.676652975223675
],
[
0,
0,
4.0985615547763246
],
[
1.421461655,
1.421461655,
1.962535755
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.7989516,
0,
0
],
[
0,
7.7989516,
0
],
[
0,
0,
7.2711515
]
] | -34.356268 | -34.35627 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.00120573
],
[
0,
0,
-0.00120573
],
[
0,
0,
0
]
] | -0.000018 |
[
13.305,
12.641,
12.641,
10.209
] | 5.416599 |
pbe
| true |
fd30e7100b34837124658b0271a05f23_123_Zr1Ru2Rh1
| 123 |
[
"Hg",
"Ru",
"Tl"
] | 4 |
A2BC
|
Hg2RuTl
|
Tl Hg2 Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.04483342,
0.0261796,
0
],
[
-1.77065161,
4.72396258,
0
],
[
0,
0,
3.496136
]
] |
agm004274907
|
[
[
0,
0,
0
],
[
1.637090905,
2.37507109,
0
],
[
2.52241671,
0.0130898,
1.748068
],
[
-0.885325805,
2.36198129,
1.748068
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Hg",
"Hg",
"Ru",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.896364,
-0.00681565,
0
],
[
-0.00681565,
6.8911743,
0
],
[
0,
0,
6.385062
]
] | -10.116603 | -10.116603 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.00013 |
[
10.505,
10.505,
12.418,
11.301
] | 3.126727 |
pbe
| true |
66ab3bff69cdfd2f68d19738ad1ef921_65_Tl1Hg2Ru1
| 65 |
[
"As",
"P",
"Tc"
] | 3 |
ABC
|
AsPTc
|
Tc As P
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.15547671,
0,
0
],
[
-1.57773835,
2.73272299,
0
],
[
0,
0,
5.40370156
]
] |
agm004274908
|
[
[
0,
0,
5.3430162082596855
],
[
1.5777383724440504,
0.9109076542242567,
1.9449979643994049
],
[
-1.2444050220532949e-8,
1.8218153357757434,
3.5193890554149414
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"As",
"P",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
2.2546852,
0,
0
],
[
0,
2.2546852,
0
],
[
0,
0,
1.9692001
]
] | -20.909577 | -20.909576 |
[
0,
0,
0
] |
[
[
0,
0,
-0.00045686
],
[
0,
0,
-0.00019596
],
[
0,
0,
0.00065282
]
] | 0.000001 |
[
2.735,
2.426,
11.512
] | 1.999679 |
pbe
| true |
4e896187972556ac8dd9f36816b123dc_156_Tc1As1P1
| 156 |
[
"Mo",
"P",
"Tc"
] | 4 |
A2BC
|
Mo2PTc
|
Tc Mo2 P
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.24781277,
-1.44231767,
-0.00646273
],
[
8.24781277,
1.44231767,
-0.00646273
],
[
7.99753836,
0,
2.47913649
]
] |
agm004274909
|
[
[
0,
0,
0
],
[
18.520930839378664,
7.462260507874419e-17,
1.8648682590958707
],
[
5.972233060621336,
2.092090330395635e-17,
0.6013427709041296
],
[
12.24658195,
0,
1.233105515
]
] |
[{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"Tc",
"Mo",
"Mo",
"P"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
4.0502005,
0,
-0.00859833
],
[
0,
4.135595,
0
],
[
-0.00859833,
0,
4.134729
]
] | -37.230242 | -37.230244 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00144718,
0,
-0.00014572
],
[
0.00144718,
0,
0.00014572
],
[
0,
0,
0
]
] | 0.000019 |
[
11.383,
10.77,
10.77,
2.475
] | 3.222395 |
pbe
| true |
e10a6533089dfafef94a3c9ecbbbcbe0_166_Tc1Mo2P1
| 166 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.44147593,
0.00548985,
0
],
[
-1.66456342,
3.01214464,
0
],
[
0,
0,
9.23846101
]
] |
agm004274910
|
[
[
0.8884562550000001,
1.508817245,
6.9288457574999995
],
[
0.8884562550000001,
1.508817245,
2.3096152525
],
[
0,
0,
9.210863879270928
],
[
0,
0,
4.646827635729072
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.376164,
-0.14337555,
0
],
[
-0.14337555,
2.2171028,
0
],
[
0,
0,
1.9187847
]
] | -23.006966 | -23.006966 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00105414
],
[
0,
0,
0.00105414
]
] | -0 |
[
3.465,
4.884,
9.869,
9.869
] | 3.783328 |
pbe
| true |
8f6c844ea3eecd9d1cd5d17b2200db97_65_Zr2Te1Br1
| 65 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.42619977,
0,
0
],
[
2.21309989,
3.83320144,
0
],
[
2.21309989,
1.27773381,
3.61397698
]
] |
agm004274911
|
[
[
0,
0,
0
],
[
2.2130998875000003,
1.2777338125,
0.903494245
],
[
6.6392996625,
3.8332014374999996,
2.710482735
],
[
4.426199775000001,
2.555467625,
1.80698849
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
14.141239,
0,
0
],
[
0,
14.141239,
0
],
[
0,
0,
14.141239
]
] | -38.825579 | -38.82558 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000056 |
[
11.323,
11.307,
10.754,
2.749
] | 5.616636 |
pbe
| true |
c1c3207c0db16d02af042013b8d67ab1_216_Re2Mo1As1
| 216 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.18618347,
0.00057077,
0.00137715
],
[
2.36549347,
4.61529413,
-0.00137716
],
[
-3.24534358,
-3.17583087,
2.50566249
]
] |
agm004274912
|
[
[
-3.1954572776511294,
-3.145338512629249,
2.50566248993394
],
[
1.5843546594720412,
1.9570464351820018,
1.2521426623194303
],
[
2.6918320285996318,
-0.5354391686560471,
1.2535198177204905
],
[
3.756098764062687,
2.295866809944645,
-4.97386050004885e-9
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
14.241774,
-0.1031991,
0.08431698
],
[
-0.1031991,
14.34753,
-0.13791499
],
[
0.08431698,
-0.13791499,
14.279613
]
] | -39.621185 | -39.621185 |
[
0,
0,
0,
0
] |
[
[
-0.02067114,
-0.01263497,
0
],
[
0.02005368,
0.01225755,
0
],
[
-0.00284369,
-0.00173817,
0
],
[
0.00346114,
0.00211558,
0
]
] | -0.000006 |
[
11.244,
11.371,
10.781,
2.873
] | 2.237629 |
pbe
| true |
aae22bd7e6cbdacf9303c114c9f92034_44_Re2Mo1As1
| 44 |
[
"Hg",
"Ru",
"Tl"
] | 3 |
ABC
|
HgRuTl
|
Tl Hg Ru
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.5733943,
0,
0
],
[
-2.28669715,
3.96067565,
0
],
[
0,
0,
3.35500534
]
] |
agm004274913
|
[
[
0,
0,
0.043057132031958
],
[
2.286697172866972,
1.3202252034644144,
1.2075852226050894
],
[
-2.2866971563984725e-8,
2.640450446535586,
2.104363018913006
]
] |
[{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}]
|
[
"Hg",
"Ru",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
6.7675037,
0,
0
],
[
0,
6.7675037,
0
],
[
0,
0,
6.9610615
]
] | -9.865783 | -9.865784 |
[
0,
0,
0
] |
[
[
0,
0,
0.00260381
],
[
0,
0,
-0.00401716
],
[
0,
0,
0.00141334
]
] | 0.000262 |
[
10.51,
12.523,
11.31
] | 3.173392 |
pbe
| true |
b6bb2b0b7591405bf7cebbb644406a97_156_Tl1Hg1Ru1
| 156 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.85838091,
-0.00100223,
0.00109176
],
[
3.99436047,
2.76567362,
0.00109176
],
[
0.8979305,
0.28041966,
4.70856532
]
] |
agm004274914
|
[
[
2.4853118443324496,
0.7761517305816428,
1.1576080814552319
],
[
0.8971450279158841,
0.2801743606948149,
4.591340453686586
],
[
7.278202840077902,
2.2729500694386386,
3.718120574993349
],
[
4.863278696201179,
1.5187801019316174,
2.3076194698866677
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.7644725,
-0.21094409,
0.03612859
],
[
-0.21094409,
8.374059,
0.0112828
],
[
0.03612936,
0.01128304,
8.396361
]
] | -35.234818 | -35.234818 |
[
0,
0,
0,
0
] |
[
[
0.00041193,
0.00012865,
0.00485269
],
[
-0.00468958,
-0.00146453,
0.00380585
],
[
0.00417295,
0.00130319,
-0.00423136
],
[
0.00010469,
0.0000327,
-0.00442717
]
] | 0.00001 |
[
13.353,
12.742,
12.636,
10.19
] | 3.503798 |
pbe
| true |
90f4fce2f8fb256bed322b5de68cc4a9_8_Zr1Ru2Rh1
| 8 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.45865008,
0.00012976,
0.00007604
],
[
9.04476716,
2.76735403,
0.00007604
],
[
9.04476716,
1.35279047,
2.41416782
]
] |
agm004274915
|
[
[
20.661138299999998,
3.090205695,
1.8107399249999998
],
[
0.16270426025774798,
0.024335040226184195,
0.014259383763782999
],
[
13.61138793974225,
2.035802089773816,
1.1929005662362169
],
[
6.887046099999999,
1.030068565,
0.6035799749999999
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.1211,
0.00025771,
0.00015101
],
[
0.00025771,
8.119415,
0.00002259
],
[
0.00015101,
0.00002259,
8.1193905
]
] | -33.716264 | -33.716263 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00310063,
0.00046375,
0.00027174
],
[
-0.00310063,
-0.00046375,
-0.00027174
],
[
0,
0,
0
]
] | 0.000146 |
[
13.283,
12.593,
12.593,
10.394
] | 6.274818 |
pbe
| true |
fd30e7100b34837124658b0271a05f23_166_Zr1Ru2Rh1
| 166 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.98353852,
-0.00038361,
-0.00122512
],
[
-2.29376267,
4.67225879,
-0.00665253
],
[
0.39601733,
0.83020642,
2.65137566
]
] |
agm004274916
|
[
[
0,
0,
0
],
[
2.689777925,
0.414911405,
1.32507527
],
[
1.3448879249999999,
2.33593759,
-0.003938825
],
[
-0.94887267,
2.7512326049999998,
1.3223615649999998
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
13.528985,
-0.1347982,
-0.4304747
],
[
-0.13479786,
13.741129,
-0.04775708
],
[
-0.43047363,
-0.04775708,
13.603565
]
] | -38.68854 | -38.68854 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000009 |
[
11.303,
11.303,
10.724,
2.762
] | 3.517984 |
pbe
| true |
e894adfaf8767240da98af9fc15f018c_12_Re2Mo1As1
| 12 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82742772,
0.00251301,
-0.00384102
],
[
3.88370172,
2.86721567,
-0.00384102
],
[
1.19796045,
0.39464704,
4.44924774
]
] |
agm004274917
|
[
[
1.2002998779619507,
0.3954177235724936,
4.14573773559902
],
[
7.472694035769803,
2.4617478742753898,
3.554197263481003
],
[
2.492435609334292,
0.8210891591768973,
1.3667906950268651
],
[
4.896165849045249,
1.6129558916725064,
2.04487059581629
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
13.785193,
0.3021999,
0.27725893
],
[
0.3021999,
12.967413,
0.09133809
],
[
0.2772592,
0.09133817,
13.217569
]
] | -39.570937 | -39.57094 |
[
0,
0,
0,
0
] |
[
[
-0.01799945,
-0.0059296,
0.02337135
],
[
0.02149941,
0.0070826,
-0.01569265
],
[
0.0016955,
0.00055855,
-0.01030283
],
[
-0.00519547,
-0.00171156,
0.00262413
]
] | -0.000001 |
[
11.337,
11.383,
10.714,
2.796
] | 1.969692 |
pbe
| true |
aae22bd7e6cbdacf9303c114c9f92034_8_Re2Mo1As1
| 8 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.9071104,
0.00228384,
0.00134171
],
[
8.45101228,
2.81371858,
0.00134171
],
[
8.45101228,
1.37100489,
2.45710392
]
] |
agm004274918
|
[
[
25.770412482454116,
4.180725375452515,
2.4560968226623046
],
[
6.456425331887032,
1.0474237165630358,
0.6153415570744499
],
[
19.38286166621269,
3.144475148467018,
1.8473194786812521
],
[
12.913137661354817,
2.0948939926473584,
1.2307104669841205
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
14.871114,
0.15444493,
0.09073347
],
[
0.15444493,
13.944156,
0.01471966
],
[
0.09073347,
0.01471966,
13.927748
]
] | -39.543445 | -39.543446 |
[
0,
0,
0,
0
] |
[
[
0.02430085,
0.00394232,
0.00231604
],
[
-0.0413908,
-0.00671482,
-0.00394483
],
[
0.01379499,
0.00223796,
0.00131476
],
[
0.00329495,
0.00053454,
0.00031403
]
] | -0.000003 |
[
11.314,
11.303,
10.713,
2.778
] | 4.623972 |
pbe
| true |
98877325404fe887c2008e0c2cbe3abb_160_Re2Mo1As1
| 160 |
[
"Rh",
"Ru",
"Zr"
] | 3 |
ABC
|
RhRuZr
|
Zr Ru Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.24409617,
-0.00169141,
0
],
[
3.20707769,
4.14912042,
0
],
[
-4.2255881,
-2.07371508,
2.31185176
]
] |
agm004274919
|
[
[
0.054435954602247795,
0.0267145441620823,
0
],
[
-1.4767933485270563,
-0.7247390343463103,
2.31185176
],
[
5.647943153924808,
2.771738420184228,
0
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.321361,
-0.15152445,
-0.00000435
],
[
-0.15152445,
8.55576,
-0.00000214
],
[
-0.00000435,
-0.00000214,
8.630101
]
] | -25.866889 | -25.86689 |
[
0,
0,
0
] |
[
[
0.00428663,
0.00210367,
0
],
[
0.00359451,
0.00176401,
0
],
[
-0.00788114,
-0.00386769,
0
]
] | 0.00036 |
[
13.369,
12.658,
10.15
] | 4.741755 |
pbe
| true |
c89fdadc62b49501ca40205aa7307cdf_107_Zr1Ru1Rh1
| 107 |
[
"Rh",
"Ru",
"Zr"
] | 3 |
ABC
|
RhRuZr
|
Zr Ru Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.86190356,
0,
0
],
[
-1.43095178,
2.47848119,
0
],
[
0,
0,
6.9711045
]
] |
agm004274920
|
[
[
0,
0,
0.06356559811698
],
[
1.4309517943095178,
0.8261603884050627,
2.244598680936405
],
[
-1.4309517893255354e-8,
1.6523208015949373,
4.6629402209466155
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
8.3291235,
0,
0
],
[
0,
8.3291235,
0
],
[
0,
0,
7.630331
]
] | -24.946356 | -24.946356 |
[
0,
0,
0
] |
[
[
0,
0,
0.00659815
],
[
0,
0,
-0.00971842
],
[
0,
0,
0.00312027
]
] | 0.000001 |
[
13.281,
12.544,
10.32
] | 4.544763 |
pbe
| true |
0affdc0b5d70191310bc16f01a6c6c0f_156_Zr1Ru1Rh1
| 156 |
[
"As",
"Tc",
"Te"
] | 4 |
A2BC
|
AsTcTe2
|
Tc Te2 As
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.18532763,
0,
0
],
[
0,
3.18532763,
0
],
[
0,
0,
8.72406226
]
] |
agm004274921
|
[
[
1.592663815,
1.592663815,
2.181015565
],
[
0,
0,
8.249853991133026
],
[
0,
0,
4.836239398866974
],
[
1.592663815,
1.592663815,
6.543046695
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"As",
"Te",
"Te",
"Tc"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.5836204,
0,
0
],
[
0,
1.5836204,
0
],
[
0,
0,
1.2814169
]
] | -20.041539 | -20.041538 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00851426
],
[
0,
0,
0.00851426
],
[
0,
0,
0
]
] | -0.000009 |
[
2.555,
3.328,
3.328,
11.41
] | 3.281936 |
pbe
| true |
752e3ca4ba934f49e73b7c173d94db20_123_Tc1Te2As1
| 123 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.71617018,
-0.01668729,
-0.00981071
],
[
8.24513374,
2.82660056,
-0.00981071
],
[
8.24513374,
1.36593925,
2.47466704
]
] |
agm004274922
|
[
[
25.179224033709133,
4.171344144343832,
2.4523950790972795
],
[
12.630432456290867,
2.0924346356561676,
1.2301733509027206
],
[
18.904828245,
3.1318893900000004,
1.841284215
],
[
6.301609415,
1.04396313,
0.613761405
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
14.56347,
0.17726386,
0.10421605
],
[
0.17726386,
13.52283,
0.01726507
],
[
0.10421605,
0.01726507,
13.503613
]
] | -39.313764 | -39.313763 |
[
0,
0,
0,
0
] |
[
[
-0.03215189,
-0.00532648,
-0.00313152
],
[
0.03215189,
0.00532648,
0.00313152
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000127 |
[
11.292,
11.292,
10.77,
2.78
] | 3.426966 |
pbe
| true |
0e61b13c50bb1b504a0f4f7b42bd4281_166_Re2Mo1As1
| 166 |
[
"Co",
"Mo",
"Tl"
] | 4 |
A2BC
|
CoMoTl2
|
Tl2 Co Mo
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.18173227,
0,
0
],
[
0,
3.18248634,
0
],
[
0,
0,
7.05848586
]
] |
agm004274923
|
[
[
1.590866135,
1.59124317,
1.764621465
],
[
1.590866135,
1.59124317,
5.293864395
],
[
0,
0,
0.14688779659518603
],
[
0,
0,
3.3823551334048143
]
] |
[{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Co"]}]
|
[
"Co",
"Mo",
"Tl",
"Tl"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.685191,
0,
0
],
[
0,
6.595199,
0
],
[
0,
0,
6.9432225
]
] | -19.451967 | -19.451967 |
[
0.772,
0.575,
-0.019,
-0.019
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00200977
],
[
0,
0,
-0.00200977
]
] | 1.330118 |
[
8.078,
10.402,
11.4,
11.4
] | 4.158582 |
pbe
| true |
bab6e03d7e8e9d73c76ff9f382e7f391_123_Tl2Co1Mo1
| 47 |
[
"Rh",
"Ru",
"Zr"
] | 3 |
ABC
|
RhRuZr
|
Zr Ru Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.34072125,
0,
0
],
[
2.17036063,
3.75917488,
0
],
[
2.17036063,
1.25305829,
3.54418406
]
] |
agm004274924
|
[
[
4.340721254999999,
2.506116585,
1.77209203
],
[
6.511081882499999,
3.7591748775000005,
2.6581380450000003
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.1467724,
0,
0
],
[
0,
7.1467724,
0
],
[
0,
0,
7.1467724
]
] | -24.807121 | -24.807121 |
[
0.001,
0.001,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.001196 |
[
13.305,
12.887,
10.009
] | 4.868413 |
pbe
| true |
977ecfee9971a460b6490e0dd90eee4f_216_Zr1Ru1Rh1
| 216 |
[
"Rh",
"Sb",
"Zn"
] | 4 |
A2BC
|
RhSb2Zn
|
Zn Sb2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.55130147,
-0.00888299,
0.09658852
],
[
3.21275259,
3.22376252,
0.09658852
],
[
1.87130141,
0.77485403,
6.09360576
]
] |
agm004274925
|
[
[
2.551729019844535,
1.05660024035648,
1.9037958412419385
],
[
0.2264488644354474,
0.0937661962987047,
0.5519684212896312
],
[
6.900374391173855,
2.8572537227346793,
4.136100086976364
],
[
4.774480910833149,
1.976980172861596,
2.8383097895560088
]
] |
[{"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zn"]}]
|
[
"Rh",
"Sb",
"Sb",
"Zn"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
4.230859,
0.09337263,
0.00435245
],
[
0.09337263,
4.044023,
0.00180223
],
[
0.0043526,
0.00180229,
3.9005685
]
] | -17.321092 | -17.321093 |
[
0,
0,
0,
0
] |
[
[
0.00168878,
0.00069928,
0.00579471
],
[
-0.00393763,
-0.00163046,
0.00241513
],
[
0.00236525,
0.00097938,
-0.00180989
],
[
-0.0001164,
-0.0000482,
-0.00639994
]
] | -0.000002 |
[
13.415,
2.359,
2.378,
10.826
] | 1.86003 |
pbe
| true |
35e9397001b0c34d8f7414410ef6eded_8_Zn1Sb2Rh1
| 8 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.03271528,
0,
0
],
[
0,
2.84924917,
-0.02934075
],
[
0,
1.45697737,
5.3188464
]
] |
agm004274926
|
[
[
0,
0.1889930046223687,
0.0497816943145035
],
[
2.01635764,
1.6040388236593899,
1.2145159117895985
],
[
2.01635764,
3.049791120821557,
3.854416188202728
],
[
0,
1.6165168324041927,
2.8155446809865774
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
14.24299,
0,
0
],
[
0,
13.84984,
-0.00921938
],
[
0,
-0.00921913,
14.092244
]
] | -39.59562 | -39.59562 |
[
0,
0,
0,
0
] |
[
[
0,
-0.00152489,
-0.02277062
],
[
0,
0.00378918,
0.03798473
],
[
0,
-0.00104261,
-0.01539704
],
[
0,
-0.00122168,
0.00018293
]
] | -0.000081 |
[
11.303,
11.345,
10.707,
2.854
] | 4.520338 |
pbe
| true |
aae22bd7e6cbdacf9303c114c9f92034_6_Re2Mo1As1
| 6 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.76043691,
-0.00009882,
0.00241796
],
[
1.47374166,
5.56872687,
-0.00241796
],
[
-2.51628683,
-4.21436105,
3.0149794
]
] |
agm004274927
|
[
[
1.2872720575000003,
2.0693399224999998,
1.5062807200000001
],
[
3.4306196825000006,
-0.7150729225000001,
1.50869868
],
[
7.172129284202253,
5.520864590744417,
6.647504387982116e-20
],
[
3.6791385707977473,
2.8320774842555823,
-6.647504387982116e-20
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.24727,
-0.14957526,
0.191178
],
[
-0.14957526,
2.3264446,
-0.24835823
],
[
0.191178,
-0.24835823,
2.0669668
]
] | -23.015817 | -23.015818 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00014167,
0.00010906,
0
],
[
-0.00014167,
-0.00010906,
0
]
] | -0.000002 |
[
3.46,
4.923,
9.85,
9.85
] | 3.036777 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_71_Zr2Te1Br1
| 71 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
10.67686288,
0.03009878,
0.01771212
],
[
10.08747098,
3.49846195,
0.01771212
],
[
10.08747098,
1.71420158,
3.04976436
]
] |
agm004274928
|
[
[
8.324588549471049,
1.414628392723373,
0.832461044846886
],
[
14.682864467052957,
2.495113943249729,
1.46829030923874
],
[
0.17109639669143004,
0.029075049080682498,
0.01710968467845
],
[
23.099158155302614,
3.9253261323738387,
2.3099218920878104
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.612367,
-0.02765424,
-0.01627359
],
[
-0.02765424,
1.770403,
-0.00276543
],
[
-0.01627359,
-0.00276543,
1.773475
]
] | -24.782569 | -24.78257 |
[
0,
0,
0,
0
] |
[
[
0.00583437,
0.00099146,
0.00058344
],
[
-0.00758889,
-0.00128961,
-0.00075889
],
[
0.01140637,
0.00193833,
0.00114064
],
[
-0.00965185,
-0.00164018,
-0.00096519
]
] | 0 |
[
3.381,
4.897,
9.888,
9.864
] | 5.040897 |
pbe
| true |
2c846d2e7740193948e1665e49e0c7e3_160_Zr2Te1Br1
| 160 |
[
"As",
"Mo",
"Re"
] | 4 |
A2BC
|
AsMoRe2
|
Re2 Mo As
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.01463837,
0.00849672,
0
],
[
2.16567634,
4.52288803,
0
],
[
-3.59015787,
-2.2656927,
2.66909596
]
] |
agm004274929
|
[
[
0,
0,
0
],
[
1.0828379124999998,
2.2614438525,
1.33454798
],
[
2.5073189275,
0.0042481975000001615,
1.33454798
],
[
3.590157355,
2.265692375,
0
]
] |
[{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Mo",
"As"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
13.36335,
-0.375229,
-0.00000269
],
[
-0.375229,
13.721127,
-0.0000017
],
[
-0.00000269,
-0.0000017,
13.957918
]
] | -38.798129 | -38.79813 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000034 |
[
11.365,
11.356,
10.777,
2.771
] | 3.499211 |
pbe
| true |
c1c3207c0db16d02af042013b8d67ab1_119_Re2Mo1As1
| 119 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRuZr2
|
Zr2 Ru Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
8.36208207,
-0.00303957,
-0.00180027
],
[
7.73661605,
3.17319995,
-0.00180027
],
[
7.73661605,
1.52349671,
2.78355149
]
] |
agm004274930
|
[
[
5.958828542500001,
1.1734142725,
0.6949877375
],
[
17.8764856275,
3.5202428175,
2.0849632125
],
[
0.0264862778119874,
0.005215685631549801,
0.003089137094659
],
[
11.891170807188011,
2.34161285936845,
1.3868863379053409
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.7732186,
0.0901081,
0.05336907
],
[
0.0901081,
6.333376,
0.01050945
],
[
0.05336907,
0.01050945,
6.3218565
]
] | -35.0264 | -35.0264 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00606406,
-0.00119414,
-0.00070726
],
[
0.00606406,
0.00119414,
0.00070726
]
] | 0.000003 |
[
13.407,
12.745,
10.092,
10.092
] | 4.247936 |
pbe
| true |
c07f5f057a4b3370aba0b106704b89cf_166_Zr2Ru1Rh1
| 166 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.3612502,
0,
0
],
[
0,
3.3612502,
0
],
[
0,
0,
8.25722438
]
] |
agm004274931
|
[
[
1.6806251,
1.6806251,
5.978220377306256
],
[
0,
0,
7.882875185797296
],
[
1.6806251,
1.6806251,
2.190926419682866
],
[
0,
0,
4.5910390497858256
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
0.207762,
0,
0
],
[
0,
0.207762,
0
],
[
0,
0,
-0.04419945
]
] | -24.407038 | -24.407038 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00677555
],
[
0,
0,
0.00746224
],
[
0,
0,
0.00628244
],
[
0,
0,
-0.00696913
]
] | -0 |
[
11.259,
11.253,
11.233,
10.113
] | 2.252191 |
pbe
| true |
3959f8a0637727f7581999b567d19802_99_Zr1Tl2Re1
| 99 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.66683932,
0,
0
],
[
2.33341966,
4.04160141,
0
],
[
2.33341966,
1.34720047,
3.81045835
]
] |
agm004274932
|
[
[
0,
0,
0
],
[
2.33341966,
1.34720047,
0.9526145875
],
[
4.66683932,
2.69440094,
1.905229175
],
[
7.000258980000001,
4.04160141,
2.8578437625
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Os",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.856904,
0,
0
],
[
0,
6.856904,
0
],
[
0,
0,
6.856904
]
] | -30.254864 | -30.254864 |
[
0.511,
0.258,
0.042,
0.075
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.975504 |
[
12.508,
12.304,
3.782,
9.428
] | 6.767595 |
pbe
| true |
9d55a078f2672ea83e2c59d55902b7d1_216_Y1Os2Se1
| 216 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0462605,
0,
0
],
[
0,
3.88501135,
0
],
[
0,
0,
6.25041098
]
] |
agm004274933
|
[
[
0,
0,
0.38779693610886135
],
[
1.52313025,
1.942505675,
1.2857621670464516
],
[
0,
0,
3.0428335738425325
],
[
1.52313025,
1.942505675,
4.659223730498044
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Os",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
6.8923864,
0,
0
],
[
0,
7.641628,
0
],
[
0,
0,
6.142759
]
] | -32.103977 | -32.103977 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.02221319
],
[
0,
0,
0.02746383
],
[
0,
0,
-0.00127336
],
[
0,
0,
-0.00397728
]
] | 0 |
[
12.523,
12.501,
3.839,
9.29
] | 1.717948 |
pbe
| true |
4e97dc445537b83fadf48f863cab6782_25_Y1Os2Se1
| 25 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49786346,
0,
0
],
[
2.24893173,
3.89526402,
0
],
[
2.24893173,
1.29842134,
3.67249014
]
] |
agm004274934
|
[
[
0,
0,
0
],
[
6.746795189999999,
3.89526402,
2.7543676049999997
],
[
4.49786346,
2.59684268,
1.83624507
],
[
2.24893173,
1.29842134,
0.918122535
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.968699,
0,
0
],
[
0,
9.968699,
0
],
[
0,
0,
9.968699
]
] | -33.270854 | -33.270855 |
[
0.219,
0.618,
0.938,
-0.05
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 1.717233 |
[
13.409,
13.299,
12.67,
10.08
] | 6.154032 |
pbe
| true |
e3800729058bcb0d39e585ff1a444603_216_Zr1Ru1Rh2
| 216 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.6320238,
0.01205896,
0.02618145
],
[
-3.00051078,
3.71574789,
0.00288754
],
[
1.63099905,
1.31488556,
2.85477317
]
] |
agm004274935
|
[
[
-0.684755865,
2.515316725,
1.428830355
],
[
2.31575651,
1.863903425,
0.014534495
],
[
0,
0,
0
],
[
4.631511425,
0.66347226,
1.4404773100000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.794826,
-0.056818,
-0.12336672
],
[
-0.056818,
7.0613885,
-0.2107423
],
[
-0.12336672,
-0.2107423,
6.7009106
]
] | -31.999422 | -31.999422 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000032 |
[
11.115,
11.523,
10.015,
10.015
] | 1.438313 |
pbe
| true |
e7700e892e27daa7e8b8bc71bbe97d1d_123_Zr2Tl1Re1
| 65 |
[
"K",
"W",
"Y"
] | 4 |
A2BC
|
K2WY
|
K2 Y W
| 3 |
[
1,
1,
1
] | 3 |
[
[
7.25482865,
-0.01897251,
1e-8
],
[
4.50988209,
5.68276888,
1e-8
],
[
-5.88235259,
-2.83189685,
3.16404605
]
] |
agm004274936
|
[
[
0,
0,
0
],
[
5.88235537,
2.831898185,
1e-8
],
[
2.2549424350000002,
2.8413851075000007,
1.582023035
],
[
3.6274157149999997,
-0.009485587499999948,
1.582023035
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"K",
"K",
"W",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
1.8408526,
-0.04696785,
0.0000017
],
[
-0.04696785,
1.9158018,
8.2e-7
],
[
0.0000017,
8.2e-7,
1.9384211
]
] | -15.99684 | -15.99684 |
[
0.01,
0.01,
2.065,
0.08
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 3.10173 |
[
7.597,
7.597,
9.786,
9.016
] | 4.533641 |
pbe
| true |
cc67f95510fc716708ef7f0fcc75ca4a_139_K2Y1W1
| 139 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.49609507,
0,
0
],
[
0,
3.49609507,
0
],
[
0,
0,
6.6900166
]
] |
agm004274937
|
[
[
0,
0,
3.19767172291239
],
[
1.748047535,
1.748047535,
4.9097496626072
],
[
0,
0,
0.08821522788925999
],
[
1.748047535,
1.748047535,
1.8393882865911497
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.774561,
0,
0
],
[
0,
7.774561,
0
],
[
0,
0,
7.395448
]
] | -31.244463 | -31.244463 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00165512
],
[
0,
0,
-0.00855222
],
[
0,
0,
0.0293689
],
[
0,
0,
-0.01916156
]
] | 0.000001 |
[
11.15,
11.389,
10.005,
10.2
] | 1.641159 |
pbe
| true |
1a81760d585d4c3dd3b57aa3c5fdef5e_99_Zr2Tl1Re1
| 99 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.57601388,
-0.0030793,
0.05349241
],
[
4.59931426,
3.15249879,
0.05349241
],
[
1.8818299,
0.5824551,
4.20090019
]
] |
agm004274938
|
[
[
2.0450346419272365,
0.6329694606094605,
4.123124550203343
],
[
8.90123639180895,
2.7550686322723505,
3.297627623981031
],
[
5.91171578499419,
1.8297663386584655,
2.2139897757677907
],
[
3.109580141269622,
0.9624625534597238,
1.0279857550478337
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.133766,
0.0427956,
0.01216818
],
[
0.0427956,
11.008745,
0.00376624
],
[
0.01216773,
0.0037661,
10.731062
]
] | -34.177053 | -34.17705 |
[
-0.002,
-0.001,
0,
0
] |
[
[
-0.03174499,
-0.00982556,
0.0182355
],
[
0.02709636,
0.00838674,
-0.01367028
],
[
-0.00149784,
-0.00046361,
-0.00176555
],
[
0.00614648,
0.00190243,
-0.00279967
]
] | -0.00334 |
[
11.206,
11.256,
11.464,
10.093
] | 5.032645 |
pbe
| true |
2bf92eab4ae1bf701d5e521e6c939ce2_8_Zr1Tl1Re2
| 8 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.94085771,
0,
0
],
[
0,
3.76557062,
0
],
[
0,
0,
5.76359857
]
] |
agm004274939
|
[
[
0,
0,
0.0314068860556726
],
[
1.470428855,
1.88278531,
1.5550569915725478
],
[
0,
0,
2.7064373029008655
],
[
1.470428855,
1.88278531,
4.3524967321069
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.421063,
0,
0
],
[
0,
10.470938,
0
],
[
0,
0,
10.084913
]
] | -33.646668 | -33.646667 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.00100921
],
[
0,
0,
-0.00159961
],
[
0,
0,
0.0045865
],
[
0,
0,
-0.0039961
]
] | 0.000025 |
[
13.387,
13.309,
12.664,
10.12
] | 4.877947 |
pbe
| true |
f35404646e1cc36b634e8f4f5a673fe3_25_Zr1Ru1Rh2
| 25 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.12243014,
0.0008718,
0
],
[
-1.21521836,
2.87625018,
0
],
[
0,
0,
10.32628386
]
] |
agm004274940
|
[
[
0.9536058900000001,
1.43856099,
7.511128843150288
],
[
0,
0,
9.9940696502784
],
[
0.9536058900000001,
1.43856099,
2.764023492951375
],
[
0,
0,
5.5464875603571
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.440841,
0.17996025,
0
],
[
0.17996025,
6.593026,
0
],
[
0,
0,
7.177737
]
] | -24.191769 | -24.191769 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.02545435
],
[
0,
0,
-0.00861739
],
[
0,
0,
0.00301069
],
[
0,
0,
-0.01984765
]
] | 0 |
[
11.112,
11.272,
11.275,
10.179
] | 3.141028 |
pbe
| true |
1ef057e001c60fae5385358244fcedc4_35_Zr1Tl2Re1
| 35 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87122926,
0.00312671,
-0.00379907
],
[
3.98653911,
2.79935532,
-0.00379907
],
[
0.9091619,
0.28764693,
4.64203509
]
] |
agm004274941
|
[
[
0.9401563500832917,
0.2974531685343425,
4.573638131426289
],
[
4.852470684916708,
1.5352582414656575,
2.3856154335737108
],
[
7.3251977025,
2.31759672,
3.4758277125
],
[
2.4417325675,
0.7725322400000001,
1.1586092375
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.812726,
-0.13527177,
-0.0852536
],
[
-0.13527177,
9.197479,
-0.02697312
],
[
-0.08525416,
-0.0269733,
9.602204
]
] | -33.707238 | -33.707237 |
[
0,
0,
0,
0
] |
[
[
0.00140767,
0.00044537,
-0.00444784
],
[
-0.00140767,
-0.00044537,
0.00444784
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000005 |
[
13.323,
13.323,
12.709,
10.168
] | 2.885143 |
pbe
| true |
f35404646e1cc36b634e8f4f5a673fe3_12_Zr1Ru1Rh2
| 12 |
[
"K",
"W",
"Y"
] | 4 |
A2BC
|
K2WY
|
K2 Y W
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.73913733,
0,
0
],
[
0,
3.09839482,
0.00085354
],
[
0,
0.09138006,
5.58772086
]
] |
agm004274942
|
[
[
0,
3.0524356922759774,
0.0664726117556988
],
[
0,
1.640846567724023,
2.7286681282443013
],
[
3.369568665,
0.7974437200000001,
1.3971436
],
[
3.369568665,
2.3923311600000003,
4.1914308
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"K",
"K",
"W",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
2.1873903,
0,
0
],
[
0,
2.0446239,
-0.05251763
],
[
0,
-0.05251777,
2.3207903
]
] | -16.465052 | -16.465052 |
[
0,
0,
0.012,
-0.004
] |
[
[
0,
0.00119048,
-0.00124243
],
[
0,
-0.00119048,
0.00124243
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.004162 |
[
7.619,
7.619,
9.736,
9.156
] | 4.573947 |
pbe
| true |
b9b64cb47327e79012d264fe3802ba84_10_K2Y1W1
| 10 |
[
"Re",
"Tl",
"Zr"
] | 3 |
ABC
|
ReTlZr
|
Zr Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.62434838,
0,
0
],
[
2.31217419,
4.00480317,
0
],
[
2.31217419,
1.33493439,
3.77576464
]
] |
agm004274943
|
[
[
2.31217419,
1.33493439,
0.94394116
],
[
0,
0,
0
],
[
4.62434838,
2.66986878,
1.88788232
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
7.1341205,
0,
0
],
[
0,
7.1341205,
0
],
[
0,
0,
7.1341205
]
] | -21.344098 | -21.344099 |
[
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0 |
[
11.368,
11.381,
9.969
] | 2.681979 |
pbe
| true |
22c066e94765f111555c24c5817dfc46_216_Zr1Tl1Re1
| 216 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.26963548,
0.00355571,
0
],
[
2.13345554,
4.81844769,
0
],
[
-3.70154649,
-2.41100234,
2.87309799
]
] |
agm004274944
|
[
[
0,
0,
0
],
[
3.70154551,
2.4110017,
0
],
[
1.0667272799999998,
2.409223525,
1.436548995
],
[
2.63481725,
0.0017775349999999968,
1.436548995
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.908921,
-0.11540479,
-0.00000344
],
[
-0.11540479,
10.01093,
-0.00000224
],
[
-0.00000344,
-0.00000224,
10.086086
]
] | -33.512187 | -33.512188 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000774 |
[
11.117,
11.117,
11.526,
10.162
] | 5.097968 |
pbe
| true |
456617d12a25332e983813bd7e87ea16_139_Zr1Tl1Re2
| 139 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.48592003,
-0.00379614,
0.00578233
],
[
2.48230066,
4.89218933,
-0.00578232
],
[
-3.51008518,
-3.21687295,
2.72514161
]
] |
agm004274945
|
[
[
-3.4240070417165507,
-3.1640652026542506,
2.725141610108027
],
[
3.8980321270343437,
2.391388798770319,
4.891973099801225e-9
],
[
2.9799725975,
-0.3882362475000001,
1.3654619725000001
],
[
1.4781629124999998,
2.0597564875,
1.3596796475000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
11.160127,
0.2700907,
0.10112378
],
[
0.2700907,
10.885569,
-0.16484162
],
[
0.10112378,
-0.16484162,
10.592066
]
] | -33.755992 | -33.755993 |
[
0,
0,
0,
0
] |
[
[
-0.00644343,
-0.00395295,
0
],
[
0.00644343,
0.00395295,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000233 |
[
11.099,
11.099,
11.508,
10.245
] | 3.549791 |
pbe
| true |
838afe9d22ce443523318588d3a312e3_71_Zr1Tl1Re2
| 71 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.14867131,
0.01617223,
1e-8
],
[
1.83532687,
4.81047327,
1e-8
],
[
-3.49200031,
-2.41332359,
2.91391163
]
] |
agm004274946
|
[
[
0,
0,
0
],
[
0.9176628250000003,
2.405236215,
1.4569558249999999
],
[
3.49199909,
2.41332275,
1e-8
],
[
2.5743350449999998,
0.008085694999999893,
1.4569558249999999
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.264137,
0.00320277,
-0.0000043
],
[
0.00320277,
10.261717,
-0.00000297
],
[
-0.0000043,
-0.00000297,
10.259488
]
] | -33.782438 | -33.782436 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000046 |
[
11.151,
11.15,
11.538,
10.16
] | 2.945432 |
pbe
| true |
456617d12a25332e983813bd7e87ea16_119_Zr1Tl1Re2
| 119 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.68746964,
0,
0
],
[
2.34373482,
4.05946778,
0
],
[
2.34373482,
1.35315593,
3.82730293
]
] |
agm004274947
|
[
[
0,
0,
0
],
[
2.34373482,
1.3531559275,
0.9568257325
],
[
4.68746964,
2.706311855,
1.913651465
],
[
7.03120446,
4.0594677825000005,
2.8704771975
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.417035,
0,
0
],
[
0,
10.417035,
0
],
[
0,
0,
10.417035
]
] | -33.402416 | -33.402416 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00016 |
[
11.136,
11.106,
11.517,
10.152
] | 5.803199 |
pbe
| true |
818194b38940952814fb27d84d4c295e_216_Zr1Tl1Re2
| 216 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
Re2TlZr
|
Zr Tl Re2
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.82184511,
0,
0
],
[
0,
2.90879598,
-0.0034526
],
[
0,
0.23893548,
5.39542243
]
] |
agm004274948
|
[
[
0,
0.5493528519953994,
5.210566211104174
],
[
0,
1.2634483580046005,
2.8808411338958257
],
[
2.410922555,
0.7869328649999999,
1.3479924575
],
[
2.410922555,
2.3607985949999994,
4.0439773725
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Re",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.996818,
0,
0
],
[
0,
9.892002,
-0.05555045
],
[
0,
-0.05555109,
10.271712
]
] | -33.894213 | -33.894215 |
[
0,
0,
0,
0
] |
[
[
0,
-0.01092966,
0.01902438
],
[
0,
0.01092966,
-0.01902438
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000017 |
[
11.183,
11.183,
11.487,
10.169
] | 2.242771 |
pbe
| true |
cf8ec93fa5329af874b5c04985e2f0e8_10_Zr1Tl1Re2
| 10 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.11488275,
0,
0
],
[
0,
4.40157627,
0
],
[
0,
0,
6.06525993
]
] |
agm004274949
|
[
[
1.557441375,
2.200788135,
4.5489449475
],
[
0,
0,
5.998465163274087
],
[
0,
0,
3.0994247317259123
],
[
1.557441375,
2.200788135,
1.5163149825
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.5661063,
0,
0
],
[
0,
6.999034,
0
],
[
0,
0,
6.5709524
]
] | -23.052167 | -23.052168 |
[
0.839,
-0.002,
-0.002,
-0.011
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00192847
],
[
0,
0,
0.00192847
],
[
0,
0,
0
]
] | 0.921685 |
[
11.025,
11.397,
11.397,
9.969
] | 3.715623 |
pbe
| true |
ef55b36e0f796cf19e36d869e3ab1b78_47_Zr1Tl2Re1
| 47 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.75876014,
0.00046267,
0.01184665
],
[
2.54436798,
5.16618912,
-0.01184666
],
[
-3.56882626,
-3.51981937,
2.83510309
]
] |
agm004274950
|
[
[
3.17074897,
-0.46801540249999984,
1.4234748675
],
[
4.6209740418844625,
1.576313771382131,
2.8351030801364883
],
[
4.264891878115536,
2.6538445436178697,
-5.136488099856045e-9
],
[
1.56355289,
2.1148478225,
1.4116282125
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.969875,
0.11710759,
-0.16632786
],
[
0.11710759,
6.8545465,
0.26730436
],
[
-0.16632786,
0.26730436,
7.023834
]
] | -23.695504 | -23.695503 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
-0.00248984,
-0.00154931,
0
],
[
0.00248984,
0.00154931,
0
],
[
0,
0,
0
]
] | -0.000066 |
[
11.076,
11.396,
11.396,
9.889
] | 2.529462 |
pbe
| true |
3959f8a0637727f7581999b567d19802_71_Zr1Tl2Re1
| 71 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.23914391,
-0.00198144,
0.02282528
],
[
4.08226697,
3.28385889,
0.02282528
],
[
1.15103215,
0.4052548,
4.85783549
]
] |
agm004274951
|
[
[
7.854332272500001,
2.7653491874999996,
3.6776145375000002
],
[
1.222661209786344,
0.43047392169862453,
4.782881669651133
],
[
5.164592455213657,
1.8183470033013756,
2.5266968453488667
],
[
2.6181107575,
0.9217830625000001,
1.2258715125000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.347137,
0.09703351,
-0.12707484
],
[
0.09703351,
7.1056995,
-0.04474044
],
[
-0.1270757,
-0.04474074,
6.664115
]
] | -23.77569 | -23.77569 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0.00494345,
0.00174049,
-0.00198691
],
[
-0.00494345,
-0.00174049,
0.00198691
],
[
0,
0,
0
]
] | -0.000014 |
[
11.058,
11.411,
11.411,
9.916
] | 2.518847 |
pbe
| true |
68813c9668950ae1be6b1e4fc9a61ace_12_Zr1Tl2Re1
| 12 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.82629496,
-0.0204695,
0.03655157
],
[
4.77783695,
3.33442738,
0.03655157
],
[
2.03360083,
0.63553222,
4.43023382
]
] |
agm004274953
|
[
[
9.619228947611168,
3.006160225087189,
3.306426815646123
],
[
2.1985042345382433,
0.6870671255985044,
4.345409286452672
],
[
3.122412463455125,
0.9758029676864458,
1.1452333437563706
],
[
6.050054314731473,
1.8907370579831833,
2.3881698584471707
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
6.809178,
-0.01225929,
-0.32144237
],
[
-0.01225929,
6.8445745,
-0.10045579
],
[
-0.32144278,
-0.10045593,
6.786668
]
] | -23.783627 | -23.783627 |
[
0,
0,
0,
0
] |
[
[
-0.0103505,
-0.00323469,
0.00683054
],
[
0.00135661,
0.00042396,
-0.00055711
],
[
-0.00296067,
-0.00092526,
0.00381953
],
[
0.01195456,
0.00373599,
-0.01009296
]
] | -0.000005 |
[
11.144,
11.365,
11.301,
10.076
] | 2.799628 |
pbe
| true |
0ac7c49916e7aa139c110edd5d0c9ef8_8_Zr1Tl2Re1
| 8 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.5639988,
-0.01372526,
0
],
[
-1.27875086,
3.32672092,
0
],
[
0,
0,
6.85884871
]
] |
agm004274954
|
[
[
1.1426239699999998,
1.65649783,
5.1441365325
],
[
0,
0,
6.665467654519263
],
[
0,
0,
3.622805410480737
],
[
1.1426239699999998,
1.65649783,
1.7147121775
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Se",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.29659,
0.25531843,
0
],
[
0.25531843,
3.490619,
0
],
[
0,
0,
3.3214126
]
] | -25.210658 | -25.210659 |
[
0.27,
0.007,
0.007,
-0.003
] |
[
[
0,
0,
0
],
[
0,
0,
0.00562936
],
[
0,
0,
-0.00562936
],
[
0,
0,
0
]
] | 0.31912 |
[
12.399,
3.878,
3.878,
9.135
] | 2.998651 |
pbe
| true |
1918ec41eac9165958278d41e382d00f_65_Y1Os1Se2
| 65 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.3310195,
-0.02056919,
0.0043354
],
[
4.16358019,
3.32938312,
0.0043354
],
[
1.12844389,
0.39325627,
5.12423132
]
] |
agm004274955
|
[
[
2.658261308044041,
0.9263889297291128,
0.9731976253139752
],
[
5.3391351364469,
1.8606581939740052,
3.067203782225868
],
[
9.479374660623783,
3.303508093945806,
0.12097241693886639
],
[
7.952393943600837,
2.7713640084185136,
3.546650104278976
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.2519815,
-0.01626121,
0.04879347
],
[
-0.01626121,
2.292976,
0.01700425
],
[
0.04879347,
0.01700425,
2.4575527
]
] | -23.999178 | -23.999178 |
[
0,
0,
0,
0
] |
[
[
-0.00012538,
-0.00004369,
0.00052433
],
[
0.00280315,
0.00097688,
0.00254626
],
[
-0.00052781,
-0.00018394,
-0.00102652
],
[
-0.00214996,
-0.00074925,
-0.00204406
]
] | -0.000008 |
[
3.458,
4.876,
9.964,
9.911
] | 3.8229 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_8_Zr2Te1Br1
| 8 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.3642732,
-0.00342743,
-0.00200929
],
[
8.94059875,
2.78483721,
-0.00200929
],
[
8.94059875,
1.3585164,
2.43099887
]
] |
agm004274956
|
[
[
27.14240762325487,
4.124265832843343,
2.417799606038199
],
[
6.775054639196333,
1.0294638099880342,
0.6035103688996851
],
[
13.793321149235648,
2.0958834576078127,
1.2286856384843101
],
[
20.40289333831315,
3.10020234956081,
1.8174551115778048
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
10.248262,
-0.05546641,
-0.0325165
],
[
-0.05546641,
10.604867,
-0.00494085
],
[
-0.0325165,
-0.00494085,
10.610398
]
] | -32.284634 | -32.284634 |
[
0.014,
0.002,
0,
-0.001
] |
[
[
-0.01104341,
-0.00167804,
-0.00098373
],
[
0.01089756,
0.00165587,
0.00097074
],
[
0.00626692,
0.00095225,
0.00055825
],
[
-0.00612108,
-0.00093009,
-0.00054525
]
] | 0.014258 |
[
13.297,
13.256,
12.581,
10.364
] | 5.05847 |
pbe
| true |
8ad3fa93fdd03b66bad9df3164a53e87_160_Zr1Ru1Rh2
| 160 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.35004291,
0,
0
],
[
0,
3.35714149,
0.0042341
],
[
0,
1.68182248,
8.41819705
]
] |
agm004274957
|
[
[
1.675021455,
3.986519936813683,
6.078493013765661
],
[
0,
2.308556338487194,
7.969140164173073
],
[
1.675021455,
0.6358292171799406,
2.318598650209366
],
[
0,
2.3093629425191824,
4.685611946851899
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
-0.01840692,
0,
0
],
[
0,
0.13244785,
-0.00443346
],
[
0,
-0.00443277,
-0.07425593
]
] | -24.446575 | -24.446575 |
[
0,
0,
0,
0
] |
[
[
0,
0.00024452,
0.00128975
],
[
0,
-0.0005707,
-0.00092207
],
[
0,
0.00022045,
-0.00232677
],
[
0,
0.00010572,
0.00195909
]
] | 0 |
[
11.26,
11.258,
11.239,
10.121
] | 3.07461 |
pbe
| true |
3959f8a0637727f7581999b567d19802_6_Zr1Tl2Re1
| 6 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.33581701,
0,
0
],
[
0,
3.33581701,
0
],
[
0,
0,
7.35483092
]
] |
agm004274958
|
[
[
1.667908505,
1.667908505,
5.51612319
],
[
0,
0,
7.186745967700215
],
[
0,
0,
3.845500412299786
],
[
1.667908505,
1.667908505,
1.83870773
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.139266,
0,
0
],
[
0,
7.139266,
0
],
[
0,
0,
6.8932085
]
] | -23.097396 | -23.097397 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0.0029171
],
[
0,
0,
-0.0029171
],
[
0,
0,
0
]
] | 0 |
[
11.081,
11.434,
11.434,
9.917
] | 2.66836 |
pbe
| true |
ef55b36e0f796cf19e36d869e3ab1b78_123_Zr1Tl2Re1
| 123 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.38688889,
-0.00352132,
-0.00206769
],
[
8.91777776,
2.93034732,
-0.00206769
],
[
8.91777776,
1.42590872,
2.56002422
]
] |
agm004274959
|
[
[
26.948778809692932,
4.308976939023923,
2.53019464284481
],
[
6.814480174888778,
1.089601800971776,
0.639804918584072
],
[
13.869461390508805,
2.217658533264947,
1.3021902460673382
],
[
20.423390922133926,
3.2655995702667013,
1.9175323180626676
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Os",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
8.456306,
0.18399867,
0.10804245
],
[
0.18399867,
7.3349805,
0.01727546
],
[
0.10804245,
0.01727546,
7.315704
]
] | -30.525251 | -30.525251 |
[
0,
0,
0,
0
] |
[
[
0.04306076,
0.0068852,
0.00404293
],
[
-0.04066159,
-0.00650159,
-0.00381768
],
[
-0.00419636,
-0.00067098,
-0.00039399
],
[
0.00179718,
0.00028736,
0.00016874
]
] | 0.000178 |
[
12.396,
12.455,
3.813,
9.57
] | 4.180344 |
pbe
| true |
05ffce1559ac9b1475e9f4e0ebdb62ef_160_Y1Os2Se1
| 160 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
Rh2RuZr
|
Zr Ru Rh2
| 3 |
[
1,
1,
1
] | 3 |
[
[
6.32065528,
0.00246974,
0.00740074
],
[
-2.49698918,
4.06001594,
-0.00146476
],
[
1.32667946,
0.81526648,
2.44300312
]
] |
agm004274960
|
[
[
0,
0,
0
],
[
3.8236673700000003,
0.40886811,
1.22520193
],
[
-0.5851548599999999,
2.4376412100000002,
1.22076918
],
[
1.9118330500000003,
2.0312428400000004,
0.00296799
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Rh",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
9.565881,
-0.09313606,
-0.2790785
],
[
-0.09313644,
9.856088,
0.14008567
],
[
-0.27907965,
0.14008567,
10.229111
]
] | -33.965397 | -33.965397 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000009 |
[
13.38,
13.38,
12.566,
10.199
] | 4.063427 |
pbe
| true |
f35404646e1cc36b634e8f4f5a673fe3_65_Zr1Ru1Rh2
| 12 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTl2Zr
|
Zr Tl2 Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.87106774,
0,
0
],
[
0,
3.05357351,
0.00122567
],
[
0,
0.89150304,
5.63325948
]
] |
agm004274961
|
[
[
2.43553387,
2.9588074125,
4.225863862500001
],
[
0,
3.6547758013901768,
5.594158496162329
],
[
0,
2.2628390236098235,
2.8575692288376717
],
[
2.43553387,
0.9862691375,
1.4086212875000002
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Tl",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
7.6757994,
0,
0
],
[
0,
6.766422,
0.24243529
],
[
0,
0.24243611,
7.1218796
]
] | -23.540202 | -23.540201 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
-0.00047905,
0.00192594
],
[
0,
0.00047905,
-0.00192594
],
[
0,
0,
0
]
] | 0.000033 |
[
11.007,
11.411,
11.411,
9.941
] | 2.710547 |
pbe
| true |
ef55b36e0f796cf19e36d869e3ab1b78_10_Zr1Tl2Re1
| 10 |
[
"Li",
"Os",
"Zr"
] | 4 |
A2BC
|
LiOsZr2
|
Li Zr2 Os
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.3051955,
-0.00029297,
0
],
[
0.00029139,
3.3051955,
0
],
[
0,
0,
6.61293007
]
] |
agm004274962
|
[
[
1.652743445,
1.652451265,
1.6532325175
],
[
1.652743445,
1.652451265,
4.9596975525
],
[
0,
0,
6.58130789808617
],
[
0,
0,
3.3380872069138308
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}]
|
[
"Li",
"Os",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
3.770764,
-0.00000181,
0
],
[
-0.00000181,
3.770764,
0
],
[
0,
0,
3.437835
]
] | -30.733501 | -30.733501 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.0052126
],
[
0,
0,
0.0052126
]
] | 0.000007 |
[
2.436,
12.559,
10.019,
10.019
] | 3.978526 |
pbe
| true |
f7d45c290a19f683148e51b69d8b6a5e_123_Li1Zr2Os1
| 123 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.8160984,
0.00087098,
0.00114813
],
[
-1.58614027,
5.59563762,
0.00114813
],
[
1.02076096,
1.35053288,
2.96223581
]
] |
agm004274963
|
[
[
-0.282689655,
3.47308525,
1.48169197
],
[
3.41842968,
0.67570193,
1.48169197
],
[
0,
0,
0
],
[
2.114979065,
2.7982543,
0.00114813
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.1725264,
-0.03575343,
0.25983703
],
[
-0.03575343,
2.1522455,
0.34378123
],
[
0.25983688,
0.34378105,
2.3519452
]
] | -22.964579 | -22.964579 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 |
[
3.467,
4.889,
9.854,
9.854
] | 3.82705 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_12_Zr2Te1Br1
| 12 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.84546576,
0.01015523,
-0.01556732
],
[
1.54180398,
4.59363492,
0.01556732
],
[
-3.18297718,
-2.31668405,
2.82498055
]
] |
agm004274964
|
[
[
0.7759546494564424,
2.2892239046139142,
1.420273935
],
[
3.2028924704729924,
2.2860969491991208,
2.82498055
],
[
2.428665449735825,
-0.0018817222550220336,
1.4047066149999998
],
[
3.1947074203347405,
2.3026681434419882,
1.6510623252976585e-19
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.540591,
0.10227777,
-0.04123061
],
[
0.10227777,
8.47241,
0.05719545
],
[
-0.04123061,
0.05719545,
8.400366
]
] | -35.475343 | -35.47534 |
[
0,
0,
0,
0
] |
[
[
-0.00080184,
-0.00057795,
0
],
[
0.00246769,
0.00177865,
0
],
[
0.00052838,
0.00038084,
0
],
[
-0.00219422,
-0.00158154,
0
]
] | 0.000033 |
[
13.394,
12.663,
12.695,
10.16
] | 4.537118 |
pbe
| true |
9b2d36ed91d1a183300112bb3e923194_119_Zr1Ru2Rh1
| 44 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
Os2SeY
|
Y Os2 Se
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.20926651,
0.00248865,
-1e-8
],
[
2.12516371,
4.75606381,
-1e-8
],
[
-3.66721274,
-2.37927469,
2.83320779
]
] |
agm004274965
|
[
[
0,
0,
0
],
[
1.0625830399999998,
2.3780326749999996,
1.416603885
],
[
3.66721511,
2.37927623,
-1e-8
],
[
2.60463444,
0.0012450950000000294,
1.416603885
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Os",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.5,
0.25,
0.25
] |
[
[
7.205347,
0.3521424,
0.00000557
],
[
0.3521424,
6.891053,
0.00000361
],
[
0.00000557,
0.00000361,
6.6626053
]
] | -30.704773 | -30.704773 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000124 |
[
12.445,
12.477,
3.738,
9.529
] | 4.860021 |
pbe
| true |
f24e8d585ed091e5b2d2a5cf0c6ec9ee_119_Y1Os2Se1
| 119 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.4766178,
0,
0
],
[
0,
2.90219537,
-0.34516056
],
[
0,
0.56651683,
4.75546771
]
] |
agm004274966
|
[
[
2.2383089,
2.9354361943684544,
3.0227267049373037
],
[
0,
2.5742387990018147,
-0.011318347093780141
],
[
2.2383089,
1.1917188455613816,
0.7448359002255355
],
[
0,
1.4038698310683488,
2.51405590693094
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.5703335,
0.00231459,
0.0035926
],
[
0.00231491,
8.357633,
-0.01585014
],
[
0.00359258,
-0.01584962,
8.475356
]
] | -35.350693 | -35.350693 |
[
0,
0,
0,
0
] |
[
[
0.00000766,
0.00013556,
-0.00127617
],
[
-0.00000839,
-0.00080232,
-0.00383457
],
[
-0.00000303,
0.00258878,
0.0033802
],
[
0.00000376,
-0.00192202,
0.00173054
]
] | -0 |
[
13.405,
12.726,
12.589,
10.229
] | 4.160243 |
pbe
| true |
90f4fce2f8fb256bed322b5de68cc4a9_25_Zr1Ru2Rh1
| 6 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
9.3742915,
0.01475782,
0.00870432
],
[
8.79158393,
3.25355358,
0.00870432
],
[
8.79158393,
1.58173682,
2.8432016
]
] |
agm004274967
|
[
[
6.73936484,
1.212512055,
0.71515256
],
[
20.21809452,
3.6375361649999998,
2.14545768
],
[
26.66713641865439,
4.797814801186513,
2.8298024117165794
],
[
13.769052621345608,
2.4772575288134875,
1.4611129482834206
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.956803,
0.06106716,
0.03601807
],
[
0.06106716,
7.628367,
0.00648019
],
[
0.03601807,
0.00648019,
7.621202
]
] | -31.760803 | -31.760803 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00928459,
0.00167044,
0.00098524
],
[
-0.00928459,
-0.00167044,
-0.00098524
]
] | 0.000002 |
[
11.28,
11.343,
10.074,
10.074
] | 3.63177 |
pbe
| true |
05add5dd5f57e047af12002660a1cc4e_166_Zr2Tl1Re1
| 166 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.10748902,
-0.00827721,
0
],
[
-1.09179501,
2.90938828,
0
],
[
0,
0,
9.32242027
]
] |
agm004274968
|
[
[
1.007847005,
1.450555535,
2.3306050675
],
[
1.007847005,
1.450555535,
6.9918152025
],
[
0,
0,
0.2929715999603712
],
[
0,
0,
4.368238535039629
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.8930135,
0.05800797,
0
],
[
0.05800797,
6.9361978,
0
],
[
0,
0,
7.898848
]
] | -31.929233 | -31.929234 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.0157843
],
[
0,
0,
0.0157843
]
] | -0.000001 |
[
11.224,
11.354,
10.104,
10.104
] | 3.146126 |
pbe
| true |
b0859de07f6036183e55c1cfdd3e2ccb_65_Zr2Tl1Re1
| 65 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.88193873,
-0.00363662,
-0.01162093
],
[
1.65880552,
4.59148157,
0.01162093
],
[
-3.26345234,
-2.30379034,
2.80640389
]
] |
agm004274969
|
[
[
0.8328625216851149,
2.2908067607431013,
1.4090124099999999
],
[
6.54027671760101,
4.587517010842974,
-9.912539957870336e-20
],
[
0.00738731739898979,
-0.009539925842974029,
2.80640389
],
[
2.4444293883148847,
-0.006752150743100982,
1.39739148
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.205399,
-0.01150425,
-0.05041784
],
[
-0.01150425,
8.21373,
0.07187165
],
[
-0.05041784,
0.07187165,
8.2232685
]
] | -35.296681 | -35.29668 |
[
0,
0,
0,
0
] |
[
[
-0.0000015,
-0.00000105,
0
],
[
0.00343814,
0.0024116,
0
],
[
-0.00344136,
-0.00241386,
0
],
[
0.00000473,
0.00000332,
0
]
] | -0.000003 |
[
13.361,
12.687,
12.687,
10.167
] | 4.852542 |
pbe
| true |
9b2d36ed91d1a183300112bb3e923194_139_Zr1Ru2Rh1
| 71 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
5.50415895,
0.00645273,
1e-8
],
[
2.32829779,
4.98746798,
1e-8
],
[
-3.91623103,
-2.49696205,
2.95366258
]
] |
agm004274970
|
[
[
3.91622837,
2.496960355,
1e-8
],
[
2.7520781449999996,
0.003225517499999997,
1.4768313
],
[
0,
0,
0
],
[
1.1641475650000002,
2.4937331425,
1.4768313
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.736084,
-0.11811751,
-0.00000621
],
[
-0.11811751,
6.8460283,
-0.00000396
],
[
-0.00000621,
-0.00000396,
6.921316
]
] | -31.208222 | -31.208221 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000009 |
[
11.115,
11.484,
10.027,
10.049
] | 4.223501 |
pbe
| true |
91d700d163d6921850f7da6796f92961_119_Zr2Tl1Re1
| 119 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.73896942,
0,
0
],
[
0,
3.2535658,
-0.04863838
],
[
0,
0.97231614,
5.35142823
]
] |
agm004274971
|
[
[
0,
2.593216290066835,
2.2796223539224485
],
[
2.36948471,
2.6746954025416887,
4.181428493503994
],
[
0,
1.0289828104217484,
5.123273305588134
],
[
2.36948471,
1.014244546969728,
1.7212888519854241
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.477117,
0,
0
],
[
0,
6.7257447,
-0.12524404
],
[
0,
-0.12524402,
7.1180525
]
] | -31.686443 | -31.686443 |
[
0,
0,
0,
0
] |
[
[
0,
-0.0057468,
-0.00231454
],
[
0,
0.00202998,
-0.00061679
],
[
0,
0.00806681,
0.00153002
],
[
0,
-0.00434998,
0.00140131
]
] | -0 |
[
11.152,
11.512,
10.017,
10.021
] | 2.398348 |
pbe
| true |
ccc4eeca45bcf99feb086d57c3846d2a_6_Zr2Tl1Re1
| 6 |
[
"K",
"W",
"Y"
] | 4 |
A2BC
|
KWY2
|
K Y2 W
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.49013169,
-0.03445081,
0.00920426
],
[
3.28008294,
3.06651682,
0.00920426
],
[
0.62998,
0.24582859,
9.92005302
]
] |
agm004274972
|
[
[
2.1000486575,
0.8194736499999999,
2.4846153849999997
],
[
6.3001459725,
2.45842095,
7.453846154999999
],
[
0.7348769818070308,
0.2867611242534098,
9.041526790444482
],
[
4.095200333192969,
1.5980147657465904,
5.847756999555516
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"K",
"W",
"Y",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
1.6327986,
-0.06934625,
0.05060402
],
[
-0.06934625,
1.7834507,
0.01974652
],
[
0.05060388,
0.01974647,
1.9210109
]
] | -23.952744 | -23.952744 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0.0007387,
0.00028825,
-0.00478534
],
[
-0.0007387,
-0.00028825,
0.00478534
]
] | 0.000062 |
[
7.565,
10.058,
9.222,
9.222
] | 4.980944 |
pbe
| true |
649b58f63a39a0547fd25001bafdbbfd_12_K1Y2W1
| 12 |
[
"Os",
"Se",
"Y"
] | 4 |
A2BC
|
OsSe2Y
|
Y Os Se2
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.3709665,
-0.00546591,
0
],
[
0.00541318,
3.37096658,
0
],
[
0,
0,
8.21219054
]
] |
agm004274973
|
[
[
1.6881898400000002,
1.6827503350000002,
6.4076359070374815
],
[
0,
0,
7.390448615828317
],
[
1.6881898400000002,
1.6827503350000002,
2.6304982423020857
],
[
0,
0,
4.10189366695402
]
] |
[{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"Os",
"Se",
"Se",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.0802422,
-0.00004818,
0
],
[
-0.00004818,
3.0802424,
0
],
[
0,
0,
2.5832348
]
] | -26.253514 | -26.253513 |
[
0,
0,
0,
0
] |
[
[
0,
0,
-0.00339291
],
[
0,
0,
0.00915785
],
[
0,
0,
0.00669602
],
[
0,
0,
-0.01246096
]
] | 0.000028 |
[
12.397,
3.772,
3.934,
9.194
] | 2.203075 |
pbe
| true |
f1423873039aec4d55efea9bea9b7c38_99_Y1Os1Se2
| 35 |
[
"Br",
"Te",
"Zr"
] | 4 |
A2BC
|
BrTeZr2
|
Zr2 Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.50266794,
0,
0
],
[
0,
6.02279722,
0.01118284
],
[
0,
4.04414603,
4.39453059
]
] |
agm004274974
|
[
[
0,
2.022073015,
2.197265295
],
[
1.75133397,
5.033471625000001,
2.202856715
],
[
0,
0,
0
],
[
1.75133397,
3.01139861,
0.00559142
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
2.1070454,
0,
0
],
[
0,
1.9229335,
0.01014338
],
[
0,
0.01014325,
2.03187
]
] | -23.592822 | -23.592823 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.00002 |
[
3.509,
4.881,
9.869,
9.914
] | 4.057255 |
pbe
| true |
8ee4305b1020fa316877a6471632b5c5_10_Zr2Te1Br1
| 10 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.38290207,
-0.02243822,
0.01450394
],
[
3.19904245,
2.99607433,
0.01450394
],
[
0.87405563,
0.34280433,
6.85280497
]
] |
agm004274975
|
[
[
2.1140000375000003,
0.8291101099999999,
1.7204532125
],
[
6.3420001125,
2.48733033,
5.1613596375
],
[
7.577521742653537,
2.9719014983718637,
0.34869132751685544
],
[
4.232422852346463,
1.6599548316281363,
3.1212229774831446
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
7.2730145,
0.2155717,
0.0321224
],
[
0.2155717,
6.807914,
0.01259839
],
[
0.0321219,
0.0125982,
6.956788
]
] | -31.094227 | -31.094227 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
0
],
[
-0.00364153,
-0.00142821,
-0.00771766
],
[
0.00364153,
0.00142821,
0.00771766
]
] | -0 |
[
11.351,
11.338,
10.056,
10.056
] | 2.416228 |
pbe
| true |
e2a1f912a7cdef0abe23dd80123db3f5_12_Zr2Tl1Re1
| 12 |
[
"Rh",
"Ru",
"Zr"
] | 4 |
A2BC
|
RhRu2Zr
|
Zr Ru2 Rh
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.67988381,
0,
0
],
[
0,
2.86406632,
-0.01136745
],
[
0,
0.53282094,
4.77367566
]
] |
agm004274976
|
[
[
2.339941905,
2.5476654450000003,
3.5717311575000004
],
[
0,
3.2420348216589847,
4.703795332557704
],
[
0,
1.8532960683410153,
2.4396669824422963
],
[
2.339941905,
0.849221815,
1.1905770525000001
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Rh"]}]
|
[
"Rh",
"Ru",
"Ru",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
8.377833,
0,
0
],
[
0,
8.440821,
-0.18229875
],
[
0,
-0.18229885,
8.974596
]
] | -34.54348 | -34.54348 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0.0058003,
-0.00179768
],
[
0,
-0.0058003,
0.00179768
],
[
0,
0,
0
]
] | -0.000005 |
[
13.423,
12.63,
12.63,
10.175
] | 6.016529 |
pbe
| true |
90f4fce2f8fb256bed322b5de68cc4a9_10_Zr1Ru2Rh1
| 10 |
[
"K",
"W",
"Y"
] | 4 |
A2BC
|
KW2Y
|
K Y W2
| 3 |
[
1,
1,
1
] | 3 |
[
[
2.82455986,
0,
0
],
[
0,
2.82455986,
0
],
[
0,
0,
11.15674567
]
] |
agm004274977
|
[
[
1.41227993,
1.41227993,
8.3675592525
],
[
0,
0,
0.308689301895828
],
[
0,
0,
5.269683533104172
],
[
1.41227993,
1.41227993,
2.7891864175
]
] |
[{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Y"]}]
|
[
"K",
"W",
"W",
"Y"
] |
2023-11-16 00:00:00
|
[
0.25,
0.5,
0.25
] |
[
[
3.6354601,
0,
0
],
[
0,
3.6354601,
0
],
[
0,
0,
3.4401867
]
] | -28.833065 | -28.833065 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0
],
[
0,
0,
-0.00347901
],
[
0,
0,
0.00347901
],
[
0,
0,
0
]
] | -0.000002 |
[
7.657,
9.921,
9.921,
9.55
] | 2.644333 |
pbe
| true |
20dbfda4b6527530e2b7a4bd27dc7a26_123_K1Y1W2
| 123 |
[
"P",
"Ru"
] | 4 |
A3B
|
P3Ru
|
P3 Ru
| 2 |
[
1,
1,
1
] | 3 |
[
[
6.56076658,
-0.01352537,
-0.00813117
],
[
5.78974225,
3.08589141,
-0.00813117
],
[
5.78974225,
1.44028134,
2.72917232
]
] |
agm004274978
|
[
[
13.694968403450158,
3.406819619666044,
2.0481092733312156
],
[
9.07012554,
2.25632369,
1.35645499
],
[
4.4452826765498425,
1.1058277603339564,
0.6648007066687844
],
[
0,
0,
0
]
] |
[{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["P"]}]
|
[
"P",
"P",
"P",
"Ru"
] |
2023-11-16 00:00:00
|
[
0.75,
0.25
] |
[
[
2.330558,
-0.00371723,
-0.00223472
],
[
-0.00371723,
2.3445761,
-0.00055592
],
[
-0.00223472,
-0.00055592,
2.3451667
]
] | -25.574663 | -25.574663 |
[
0.004,
0.004,
0.004,
0.223
] |
[
[
0.00201924,
0.00050231,
0.00030198
],
[
0,
0,
0
],
[
-0.00201924,
-0.00050231,
-0.00030198
],
[
0,
0,
0
]
] | 0.250291 |
[
2.415,
2.44,
2.415,
12.739
] | 3.143463 |
pbe
| true |
d867ce0437283ed50c06cf64eebc10d4_166_P3Ru1
| 166 |
[
"Br",
"Te",
"Zr"
] | 3 |
ABC
|
BrTeZr
|
Zr Te Br
| 3 |
[
1,
1,
1
] | 3 |
[
[
4.83842053,
0,
0
],
[
-2.41921027,
4.1901951,
0
],
[
0,
0,
3.6484601
]
] |
agm004274979
|
[
[
2.419210287525436,
1.396731686032683,
1.217058464486741
],
[
0,
0,
3.041181869998018
],
[
-2.7525436393318915e-8,
2.7934634139673173,
3.038679901999842
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Te"]}]
|
[
"Te",
"Br",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] |
[
[
0.7673492,
0,
0
],
[
0,
0.7673492,
0
],
[
0,
0,
1.1230621
]
] | -14.915447 | -14.915446 |
[
0,
0,
0.001
] |
[
[
0,
0,
-0.00184723
],
[
0,
0,
-0.00151065
],
[
0,
0,
0.00335788
]
] | 0.001331 |
[
3.372,
4.909,
9.736
] | 2.341982 |
pbe
| true |
041441701c5ccf0d654cb5a70bde106a_187_Zr1Te1Br1
| 156 |
[
"Re",
"Tl",
"Zr"
] | 4 |
A2BC
|
ReTlZr2
|
Zr2 Tl Re
| 3 |
[
1,
1,
1
] | 3 |
[
[
3.0602077,
-0.00355734,
0
],
[
-1.18694752,
2.82064521,
0
],
[
0,
0,
9.74028851
]
] |
agm004274980
|
[
[
0,
0,
4.759871624094622
],
[
0.93663009,
1.408543935,
7.131929831705142
],
[
0,
0,
0.022204156493166198
],
[
0.93663009,
1.408543935,
2.6964271527070682
]
] |
[{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1.0], "original_name": null, "chemical_symbols": ["Re"]}]
|
[
"Re",
"Tl",
"Zr",
"Zr"
] |
2023-11-16 00:00:00
|
[
0.25,
0.25,
0.5
] |
[
[
6.7142296,
0.30921823,
0
],
[
0.30921823,
6.973626,
0
],
[
0,
0,
7.3816743
]
] | -30.641193 | -30.641193 |
[
0,
0,
0,
0
] |
[
[
0,
0,
0.01949279
],
[
0,
0,
0.00475784
],
[
0,
0,
0.0082199
],
[
0,
0,
-0.03247052
]
] | -0.000009 |
[
11.101,
11.376,
10.015,
10.193
] | 4.448186 |
pbe
| true |
b545bf8bb30fd3a0465d2cbaee84d5ce_35_Zr2Tl1Re1
| 35 |
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