mp_id
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-703459
|
[
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| 185
|
H2O
|
general_inorganic
| false
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[
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mp-704981
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[
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| 185
|
Mn5Ge2
|
hard_negative
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[
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mp-941
|
[
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}
| 185
|
Ni5As2
|
hard_negative
| false
| null | 0
| 0
| -0.212251
| true
|
[
"metallic"
] | null |
mp-1004526
|
[
"S",
"W"
] |
[
74,
74,
16,
16
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| 2
|
[
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{
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}
| 186
|
WS
|
hard_negative
| false
| null | 0
| 0.431211
| -0.231474
| true
|
[
"sulfide",
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] | null |
mp-1006282
|
[
"Co",
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[
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60,
60,
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60,
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] | 20
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] |
{
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}
| 186
|
Nd7Co3
|
hard_negative
| false
| null | 0
| 0.064786
| 0.055894
| true
|
[
"metallic"
] | null |
mp-1007652
|
[
"As",
"In"
] |
[
49,
49,
33,
33
] | 4
| 2
|
[
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{
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}
| 186
|
InAs
|
hard_negative
| false
| null | 0
| 0.007695
| -0.380815
| true
|
[
"metallic"
] | null |
mp-1007661
|
[
"In",
"Sb"
] |
[
49,
49,
51,
51
] | 4
| 2
|
[
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] |
{
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}
| 186
|
InSb
|
hard_negative
| false
| null | 0
| 0.005781
| -0.23224
| true
|
[
"metallic"
] | null |
mp-1008559
|
[
"B",
"P"
] |
[
5,
5,
15,
15
] | 4
| 2
|
[
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{
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| 186
|
BP
|
general_inorganic
| false
| null | 1.0624
| 0.014076
| -0.469228
| false
| null | null |
mp-1012435
|
[
"S",
"Pb"
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[
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16,
16
] | 4
| 2
|
[
[
0,
0,
0.48673179745674133
],
[
0,
0,
0.9867318272590637
],
[
0.3333333432674408,
0.6666666865348816,
0.6924681663513184
],
[
0.6666666865348816,
0.3333333432674408,
0.19246819615364075
]
] |
{
"a": 4.115226745605469,
"b": 4.115226745605469,
"c": 7.5599446296691895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PbS
|
general_inorganic
| false
| null | 0.5949
| 0.056455
| -0.727595
| false
|
[
"sulfide"
] | null |
mp-1017539
|
[
"O",
"Zn"
] |
[
30,
30,
8,
8
] | 4
| 2
|
[
[
0,
0,
0.001142999972216785
],
[
0,
0,
0.5011429786682129
],
[
0.3333333432674408,
0.6666666865348816,
0.3860569894313812
],
[
0.6666666865348816,
0.3333333432674408,
0.8860570192337036
]
] |
{
"a": 3.2052178382873535,
"b": 3.2052178382873535,
"c": 5.5169267654418945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnO
|
general_inorganic
| false
| null | 0.4516
| 0.300223
| -1.490677
| false
|
[
"oxide"
] | null |
mp-1017982
|
[
"N",
"Tl"
] |
[
81,
81,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.500324010848999
],
[
0.3333333432674408,
0.6666666865348816,
0.0003239999932702631
],
[
0.6666666865348816,
0.3333333432674408,
0.12467599660158157
],
[
0.3333333432674408,
0.6666666865348816,
0.624675989151001
]
] |
{
"a": 3.729447364807129,
"b": 3.729447364807129,
"c": 6.085807800292969,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TlN
|
hard_negative
| false
| null | 0
| 0.733445
| 0.733445
| true
|
[
"metallic"
] | null |
mp-1018018
|
[
"N",
"Pd"
] |
[
46,
46,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9940620064735413
],
[
0.3333333432674408,
0.6666666865348816,
0.49406200647354126
],
[
0.6666666865348816,
0.3333333432674408,
0.6339380145072937
],
[
0.3333333432674408,
0.6666666865348816,
0.1339379996061325
]
] |
{
"a": 3.236081838607788,
"b": 3.236081838607788,
"c": 5.859076023101807,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PdN
|
hard_negative
| false
| null | 0
| 0.874052
| 0.874052
| true
|
[
"metallic"
] | null |
mp-1018040
|
[
"Mg",
"Se"
] |
[
12,
12,
34,
34
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.49831223487854004
],
[
0.3333333432674408,
0.6666666865348816,
0.99831223487854
],
[
0.6666666865348816,
0.3333333432674408,
0.87668776512146
],
[
0.3333333432674408,
0.6666666865348816,
0.37668776512145996
]
] |
{
"a": 4.221467018127441,
"b": 4.221467018127441,
"c": 6.816717624664307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgSe
|
general_inorganic
| false
| null | 2.5765
| 0
| -1.474297
| false
| null | null |
mp-1018059
|
[
"Ga",
"Sb"
] |
[
31,
31,
51,
51
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.500683069229126
],
[
0.3333333432674408,
0.6666666865348816,
0.0006830799975432456
],
[
0.6666666865348816,
0.3333333432674408,
0.8742169141769409
],
[
0.3333333432674408,
0.6666666865348816,
0.3742169141769409
]
] |
{
"a": 4.320518970489502,
"b": 4.320518970489502,
"c": 7.132965564727783,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaSb
|
hard_negative
| false
| null | 0
| 0.014465
| -0.214807
| true
|
[
"metallic"
] | null |
mp-1018100
|
[
"Al",
"Sb"
] |
[
13,
13,
51,
51
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5003782510757446
],
[
0.3333333432674408,
0.6666666865348816,
0.0003782699932344258
],
[
0.6666666865348816,
0.3333333432674408,
0.8747217059135437
],
[
0.3333333432674408,
0.6666666865348816,
0.3747217357158661
]
] |
{
"a": 4.361819267272949,
"b": 4.361819267272949,
"c": 7.17569637298584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AlSb
|
general_inorganic
| false
| null | 0.9179
| 0.008885
| -0.24409
| false
| null | null |
mp-10281
|
[
"S",
"Zn"
] |
[
30,
30,
30,
30,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.7499254941940308
],
[
0.3333333432674408,
0.6666666865348816,
0.24992549419403076
],
[
0,
0,
0.5000013113021851
],
[
0,
0,
0.0000013000000080864993
],
[
0.6666666865348816,
0.3333333432674408,
0.9377315044403076
],
[
0.3333333432674408,
0.6666666865348816,
0.43773153424263
],
[
0,
0,
0.6873406767845154
],
[
0,
0,
0.18734067678451538
]
] |
{
"a": 3.8089499473571777,
"b": 3.8089499473571777,
"c": 12.452598571777344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnS
|
general_inorganic
| false
| null | 2.0471
| 0.001131
| -0.961567
| false
|
[
"sulfide"
] | null |
mp-1039
|
[
"Mg",
"Te"
] |
[
12,
12,
52,
52
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9959911704063416
],
[
0.6666666865348816,
0.3333333432674408,
0.49599117040634155
],
[
0.3333333432674408,
0.6666666865348816,
0.37400883436203003
],
[
0.6666666865348816,
0.3333333432674408,
0.87400883436203
]
] |
{
"a": 4.590202331542969,
"b": 4.590202331542969,
"c": 7.437805652618408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgTe
|
general_inorganic
| false
| null | 2.3612
| 0.000024
| -1.071546
| false
| null | null |
mp-1039121
|
[
"Mg",
"Cd"
] |
[
12,
12,
48,
48
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8758999705314636
],
[
0.3333333432674408,
0.6666666865348816,
0.375900000333786
],
[
0.6666666865348816,
0.3333333432674408,
0.499099999666214
],
[
0.3333333432674408,
0.6666666865348816,
0.9991000294685364
]
] |
{
"a": 4.712152004241943,
"b": 4.712152004241943,
"c": 7.5922369956970215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgCd
|
hard_negative
| false
| null | 0
| 0.590247
| 0.495615
| true
|
[
"metallic"
] | null |
mp-1042978
|
[
"O",
"W"
] |
[
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.8319960236549377,
0.16800400614738464,
0.7490469813346863
],
[
0.16800400614738464,
0.3360080122947693,
0.24904699623584747
],
[
0.3360080122947693,
0.16800400614738464,
0.7490469813346863
],
[
0.6639919877052307,
0.8319960236549377,
0.24904699623584747
],
[
0.16800400614738464,
0.8319960236549377,
0.24904699623584747
],
[
0.8319960236549377,
0.6639919877052307,
0.7490469813346863
],
[
0.14663900434970856,
0.2932780086994171,
0.6530799865722656
],
[
0.8533610105514526,
0.14663900434970856,
0.15308000147342682
],
[
0.2932780086994171,
0.14663900434970856,
0.15308000147342682
],
[
0.7067220211029053,
0.8533610105514526,
0.6530799865722656
],
[
0.14663900434970856,
0.8533610105514526,
0.6530799865722656
],
[
0.8533610105514526,
0.7067220211029053,
0.15308000147342682
],
[
0.47989100217819214,
0.9597820043563843,
0.3504289984703064
],
[
0.5201089978218079,
0.47989100217819214,
0.8504289984703064
],
[
0.9597820043563843,
0.47989100217819214,
0.8504289984703064
],
[
0.04021799936890602,
0.5201089978218079,
0.3504289984703064
],
[
0,
0,
0.8582810163497925
],
[
0,
0,
0.3582809865474701
],
[
0.6666666865348816,
0.3333333432674408,
0.6391980051994324
],
[
0.47989100217819214,
0.5201089978218079,
0.3504289984703064
],
[
0.5201089978218079,
0.04021799936890602,
0.8504289984703064
],
[
0.3333333432674408,
0.6666666865348816,
0.13919800519943237
]
] |
{
"a": 6.2254557609558105,
"b": 6.2254557609558105,
"c": 10.003599166870117,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
W3O8
|
general_inorganic
| false
| null | 1.5634
| 0.37256
| -1.776248
| false
|
[
"oxide"
] | null |
mp-1043013
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
[
0.8330000042915344,
0.16699999570846558,
0.7500900030136108
],
[
0.16699999570846558,
0.33399999141693115,
0.25009000301361084
],
[
0.33399999141693115,
0.16699999570846558,
0.7500900030136108
],
[
0.6660000085830688,
0.8330000042915344,
0.25009000301361084
],
[
0.16699999570846558,
0.8330000042915344,
0.25009000301361084
],
[
0.8330000042915344,
0.6660000085830688,
0.7500900030136108
],
[
0.1499280035495758,
0.2998560070991516,
0.6552600264549255
],
[
0.8500720262527466,
0.1499280035495758,
0.15525999665260315
],
[
0.2998560070991516,
0.1499280035495758,
0.15525999665260315
],
[
0.7001439929008484,
0.8500720262527466,
0.6552600264549255
],
[
0.1499280035495758,
0.8500720262527466,
0.6552600264549255
],
[
0.8500720262527466,
0.7001439929008484,
0.15525999665260315
],
[
0.4827919900417328,
0.9655839800834656,
0.34637099504470825
],
[
0.5172079801559448,
0.4827919900417328,
0.8463709950447083
],
[
0.9655839800834656,
0.4827919900417328,
0.8463709950447083
],
[
0.03441600129008293,
0.5172079801559448,
0.34637099504470825
],
[
0,
0,
0.849012017250061
],
[
0,
0,
0.34901198744773865
],
[
0.6666666865348816,
0.3333333432674408,
0.650970995426178
],
[
0.4827919900417328,
0.5172079801559448,
0.34637099504470825
],
[
0.5172079801559448,
0.03441600129008293,
0.8463709950447083
],
[
0.3333333432674408,
0.6666666865348816,
0.15097099542617798
]
] |
{
"a": 5.810848236083984,
"b": 5.810848236083984,
"c": 10.20799732208252,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Cr3O8
|
hard_negative
| false
| null | 0
| 0.376787
| -1.322169
| true
|
[
"oxide",
"metallic"
] | null |
mp-10643
|
[
"Se",
"Sm"
] |
[
62,
62,
34,
34
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5014299750328064
],
[
0.3333333432674408,
0.6666666865348816,
0.0014299999456852674
],
[
0.6666666865348816,
0.3333333432674408,
0.12357000261545181
],
[
0.3333333432674408,
0.6666666865348816,
0.6235700249671936
]
] |
{
"a": 4.6535797119140625,
"b": 4.6535797119140625,
"c": 7.509929180145264,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SmSe
|
hard_negative
| false
| null | 0
| 0.535289
| -1.546944
| true
|
[
"metallic"
] | null |
mp-1064405
|
[
"Zn",
"Bi"
] |
[
30,
30,
83,
83
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.46259599924087524
],
[
0.6666666865348816,
0.3333333432674408,
0.9625959992408752
],
[
0.3333333432674408,
0.6666666865348816,
0.9194039702415466
],
[
0.6666666865348816,
0.3333333432674408,
0.419404000043869
]
] |
{
"a": 4.706544399261475,
"b": 4.706544399261475,
"c": 6.35544490814209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ZnBi
|
hard_negative
| false
| null | 0
| 0.239425
| 0.239425
| true
|
[
"metallic"
] | null |
mp-10645
|
[
"Se",
"Tb"
] |
[
65,
65,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9951599836349487
],
[
0.6666666865348816,
0.3333333432674408,
0.4951600134372711
],
[
0.3333333432674408,
0.6666666865348816,
0.3798399865627289
],
[
0.6666666865348816,
0.3333333432674408,
0.8798400163650513
]
] |
{
"a": 4.605672359466553,
"b": 4.605672359466553,
"c": 7.264826774597168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TbSe
|
hard_negative
| false
| null | 0
| 0.525364
| -1.471952
| true
|
[
"metallic"
] | null |
mp-1067451
|
[
"B",
"Tc"
] |
[
43,
43,
5,
5
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.005621999967843294
],
[
0.3333333432674408,
0.6666666865348816,
0.5056220293045044
],
[
0.3333333432674408,
0.6666666865348816,
0.6193779706954956
],
[
0.6666666865348816,
0.3333333432674408,
0.119378000497818
]
] |
{
"a": 14.760773658752441,
"b": 14.760773658752441,
"c": 15.547697067260742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TcB
|
general_inorganic
| false
| null | 1.376
| 4.517768
| 4.101525
| false
| null | null |
mp-1070
|
[
"Se",
"Cd"
] |
[
48,
48,
34,
34
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.49995335936546326
],
[
0.3333333432674408,
0.6666666865348816,
0.9999533891677856
],
[
0.6666666865348816,
0.3333333432674408,
0.8759066462516785
],
[
0.3333333432674408,
0.6666666865348816,
0.37590664625167847
]
] |
{
"a": 4.346085548400879,
"b": 4.346085548400879,
"c": 7.089839935302734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdSe
|
general_inorganic
| false
| null | 0.5724
| 0
| -0.837606
| false
| null | null |
mp-1080309
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3810330033302307
],
[
0.3333333432674408,
0.6666666865348816,
0.8810330033302307
],
[
0.6666666865348816,
0.3333333432674408,
0.12380599975585938
],
[
0.3333333432674408,
0.6666666865348816,
0.6238059997558594
],
[
0,
0,
0.9443569779396057
],
[
0,
0,
0.4443570077419281
],
[
0,
0,
0.8174939751625061
],
[
0,
0,
0.3174940049648285
],
[
0.6666666865348816,
0.3333333432674408,
0.6871219873428345
],
[
0.3333333432674408,
0.6666666865348816,
0.18712200224399567
],
[
0.6666666865348816,
0.3333333432674408,
0.5601869821548462
],
[
0.3333333432674408,
0.6666666865348816,
0.060187000781297684
]
] |
{
"a": 4.107638359069824,
"b": 4.107638359069824,
"c": 26.608491897583008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CeSe2
|
general_inorganic
| false
| null | 0.1798
| 0.280158
| -1.65897
| false
| null | null |
mp-1094902
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8752210140228271
],
[
0.3333333432674408,
0.6666666865348816,
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0.49977999925613403
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[
0.3333333432674408,
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]
] |
{
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"c": 8.076519966125488,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
YMg
|
hard_negative
| false
| null | 0
| 1.330345
| 1.255967
| true
|
[
"metallic"
] | null |
mp-1094992
|
[
"Mg",
"Ga"
] |
[
12,
12,
31,
31
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
0.3333333432674408,
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0.4999000132083893
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[
0.6666666865348816,
0.3333333432674408,
0.9998999834060669
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] |
{
"a": 4.46914005279541,
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"c": 7.312629222869873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgGa
|
hard_negative
| false
| null | 0
| 0.66427
| 0.531046
| true
|
[
"metallic"
] | null |
mp-1096804
|
[
"H",
"Ag"
] |
[
47,
47,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
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0.3774009943008423
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[
0.6666666865348816,
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0.8774009943008423
]
] |
{
"a": 3.2229256629943848,
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"c": 5.181862831115723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AgH
|
general_inorganic
| false
| null | 0.8512
| 0.120898
| 0.120898
| false
| null | null |
mp-1097929
|
[
"Mg",
"Hf"
] |
[
72,
72,
12,
12
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4467819929122925
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[
0.3333333432674408,
0.6666666865348816,
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0.17821800708770752
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[
0.3333333432674408,
0.6666666865348816,
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] |
{
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"c": 11.424065589904785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HfMg
|
hard_negative
| false
| null | 0
| 0.309546
| 0.309546
| true
|
[
"metallic"
] | null |
mp-1105567
|
[
"Nd",
"Pt"
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
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0.18894700706005096,
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[
0.8110529780387878,
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[
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0.3115299940109253
],
[
0.8110529780387878,
0.18894700706005096,
0.3115299940109253
]
] |
{
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"c": 6.522630214691162,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Nd7Pt3
|
hard_negative
| false
| null | 0
| 0
| -0.738364
| true
|
[
"metallic"
] | null |
mp-1105619
|
[
"Ni",
"Nd"
] |
[
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
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[
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[
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0.6235929727554321,
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0.30990898609161377
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[
0.8117964863777161,
0.18820349872112274,
0.30990898609161377
]
] |
{
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"c": 6.358240127563477,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Nd7Ni3
|
hard_negative
| false
| null | 0
| 0.001609
| -0.197629
| true
|
[
"metallic"
] | null |
mp-1105778
|
[
"P",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
15,
15,
15,
15,
15,
15
] | 20
| 2
|
[
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0.8084812760353088,
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[
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0.18119029700756073
],
[
0.3830374777317047,
0.19151873886585236,
0.18119029700756073
]
] |
{
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"c": 5.678919315338135,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Sc7P3
|
hard_negative
| false
| null | 0
| 0.009565
| -1.038445
| true
|
[
"metallic"
] | null |
mp-1105786
|
[
"Rh",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
45,
45,
45,
45,
45,
45
] | 20
| 2
|
[
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0.6666666865348816,
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0.7526065707206726,
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[
0.4587337374687195,
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[
0.8105507493019104,
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0.1877937614917755
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[
0.1894492357969284,
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[
0.6211014986038208,
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0.6877937316894531
],
[
0.1894492357969284,
0.3788984715938568,
0.6877937316894531
]
] |
{
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"c": 6.1595072746276855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Dy7Rh3
|
hard_negative
| false
| null | 0
| 0
| -0.608613
| true
|
[
"metallic"
] | null |
mp-1105837
|
[
"La",
"Ir"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77
] | 20
| 2
|
[
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[
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0.6879680156707764
],
[
0.18885600566864014,
0.3777120113372803,
0.6879680156707764
]
] |
{
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"c": 6.479866027832031,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
La7Ir3
|
hard_negative
| false
| null | 0
| 0
| -0.585843
| true
|
[
"metallic"
] | null |
mp-1105892
|
[
"Pd",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
46,
46,
46,
46,
46,
46
] | 20
| 2
|
[
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[
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[
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[
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[
0.18900150060653687,
0.37800300121307373,
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]
] |
{
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"alpha": 90,
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"gamma": 120
}
| 186
|
Sm7Pd3
|
hard_negative
| false
| null | 0
| 0.000509
| -0.530104
| true
|
[
"metallic"
] | null |
mp-1105925
|
[
"Pd",
"La"
] |
[
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57,
57,
57,
57,
57,
57,
57,
46,
46,
46,
46,
46,
46
] | 20
| 2
|
[
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| 186
|
La7Pd3
|
hard_negative
| false
| null | 0
| 0
| -0.541956
| true
|
[
"metallic"
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mp-1106063
|
[
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| 186
|
Pr7Pt3
|
hard_negative
| false
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| 0
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| true
|
[
"metallic"
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mp-1106065
|
[
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| 186
|
B3Rh7
|
hard_negative
| false
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| true
|
[
"metallic"
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mp-1106086
|
[
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| 186
|
Pr7Rh3
|
hard_negative
| false
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| 0
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| true
|
[
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mp-1106092
|
[
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| 186
|
Sr7Ag3
|
hard_negative
| false
| null | 0
| 0.013513
| -0.150555
| true
|
[
"metallic"
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mp-1106112
|
[
"Ce",
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| 186
|
Ce7Ir3
|
hard_negative
| false
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| 0
| -0.527025
| true
|
[
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] | null |
mp-1106115
|
[
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| 186
|
Nd7Pd3
|
hard_negative
| false
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| 0
| -0.49329
| true
|
[
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mp-1106137
|
[
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| 186
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Eu7Au3
|
hard_negative
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[
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mp-1106144
|
[
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| 186
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Ce7Rh3
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hard_negative
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mp-1106174
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| 186
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Tb7Rh3
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hard_negative
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mp-1106180
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| 186
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Re7B3
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hard_negative
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mp-1106268
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| 186
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Pr7Pd3
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hard_negative
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mp-1106336
|
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| 186
|
Ho7Rh3
|
hard_negative
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[
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mp-1106354
|
[
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| 186
|
Ce7Ni3
|
hard_negative
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mp-1107
|
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| 186
|
Th7Rh3
|
hard_negative
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[
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mp-11714
|
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0,
0,
0.0004600500105880201
]
] |
{
"a": 3.0756940841674805,
"b": 3.0756940841674805,
"c": 10.070646286010742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SiC
|
general_inorganic
| false
| null | 2.2226
| 0.000301
| -0.305645
| false
| null | null |
mp-1178514
|
[
"O",
"Ba"
] |
[
56,
56,
8,
8
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.4899689853191376
],
[
0.3333333432674408,
0.6666666865348816,
0.98996901512146
],
[
0.6666666865348816,
0.3333333432674408,
0.88503098487854
],
[
0.3333333432674408,
0.6666666865348816,
0.3850310146808624
]
] |
{
"a": 4.361155986785889,
"b": 4.361155986785889,
"c": 6.605576038360596,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BaO
|
general_inorganic
| false
| null | 2.1422
| 0.017537
| -2.806105
| false
|
[
"oxide"
] | null |
mp-1181742
|
[
"Cr",
"I"
] |
[
24,
24,
53,
53,
53,
53
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.12058000266551971
],
[
0.6666666865348816,
0.3333333432674408,
0.6205800175666809
],
[
0,
0,
0.006901000160723925
],
[
0,
0,
0.5069010257720947
],
[
0.6666666865348816,
0.3333333432674408,
0.23351900279521942
],
[
0.3333333432674408,
0.6666666865348816,
0.7335190176963806
]
] |
{
"a": 4.101191997528076,
"b": 4.101191997528076,
"c": 14.380498886108398,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CrI2
|
hard_negative
| false
| null | 0
| 0.10819
| -0.534514
| true
|
[
"halide",
"metallic"
] | null |
mp-1181864
|
[
"N",
"Ga"
] |
[
31,
31,
31,
31,
7,
7,
7,
7
] | 8
| 2
|
[
[
0,
0,
0.28586798906326294
],
[
0.3333333432674408,
0.6666666865348816,
0.5373489856719971
],
[
0.6666666865348816,
0.3333333432674408,
0.037349000573158264
],
[
0,
0,
0.7858679890632629
],
[
0.3333333432674408,
0.6666666865348816,
0.8437449932098389
],
[
0,
0,
0.593038022518158
],
[
0.6666666865348816,
0.3333333432674408,
0.34374499320983887
],
[
0,
0,
0.09303800016641617
]
] |
{
"a": 3.2115378379821777,
"b": 3.2115378379821777,
"c": 10.356840133666992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaN
|
general_inorganic
| false
| null | 0.8257
| 0.288501
| -0.381549
| false
| null | null |
mp-1182329
|
[
"Ce",
"Pt"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0680679976940155
],
[
0.6666666865348816,
0.3333333432674408,
0.5680680274963379
],
[
0.7411649823188782,
0.8705825209617615,
0.25384101271629333
],
[
0.12941749393939972,
0.8705825209617615,
0.25384101271629333
],
[
0.12941749393939972,
0.25883498787879944,
0.25384101271629333
],
[
0.25883498787879944,
0.12941749393939972,
0.753840982913971
],
[
0.8705825209617615,
0.12941749393939972,
0.753840982913971
],
[
0.8705825209617615,
0.7411649823188782,
0.753840982913971
],
[
0.9261789917945862,
0.4630894958972931,
0.03575199842453003
],
[
0.5369104743003845,
0.4630894958972931,
0.03575199842453003
],
[
0.5369104743003845,
0.07382100075483322,
0.03575199842453003
],
[
0.07382100075483322,
0.5369104743003845,
0.53575199842453
],
[
0.4630894958972931,
0.5369104743003845,
0.53575199842453
],
[
0.4630894958972931,
0.9261789917945862,
0.53575199842453
],
[
0.37657201290130615,
0.18828600645065308,
0.3019559979438782
],
[
0.8117139935493469,
0.18828600645065308,
0.3019559979438782
],
[
0.8117139935493469,
0.6234279870986938,
0.3019559979438782
],
[
0.6234279870986938,
0.8117139935493469,
0.8019559979438782
],
[
0.18828600645065308,
0.8117139935493469,
0.8019559979438782
],
[
0.18828600645065308,
0.37657201290130615,
0.8019559979438782
]
] |
{
"a": 9.976991653442383,
"b": 9.976991653442383,
"c": 6.1764960289001465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Ce7Pt3
|
hard_negative
| false
| null | 0
| 0.014429
| -0.725725
| true
|
[
"metallic"
] | null |
mp-1182893
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26
| 2
|
[
[
0.16160699725151062,
0.32321399450302124,
0.36913201212882996
],
[
0.6767860054969788,
0.838392972946167,
0.36913201212882996
],
[
0.16160699725151062,
0.838392972946167,
0.36913201212882996
],
[
0.838392972946167,
0.6767860054969788,
0.8691319823265076
],
[
0.32321399450302124,
0.16160699725151062,
0.8691319823265076
],
[
0.838392972946167,
0.16160699725151062,
0.8691319823265076
],
[
0.6666666865348816,
0.3333333432674408,
0.14824600517749786
],
[
0.3333333432674408,
0.6666666865348816,
0.6482459902763367
],
[
0.3333333432674408,
0.6666666865348816,
0.05706600099802017
],
[
0.6666666865348816,
0.3333333432674408,
0.557066023349762
],
[
0,
0,
0.9710320234298706
],
[
0,
0,
0.4710319936275482
],
[
0.5126140117645264,
0.025227999314665794,
0.9996280074119568
],
[
0.9747719764709473,
0.48738598823547363,
0.9996280074119568
],
[
0.5126140117645264,
0.48738598823547363,
0.9996280074119568
],
[
0.48738598823547363,
0.9747719764709473,
0.4996280074119568
],
[
0.025227999314665794,
0.5126140117645264,
0.4996280074119568
],
[
0.48738598823547363,
0.5126140117645264,
0.4996280074119568
],
[
0.8299044966697693,
0.1700955033302307,
0.2584550082683563
],
[
0.8299044966697693,
0.6598089933395386,
0.2584550082683563
],
[
0.3401910066604614,
0.1700955033302307,
0.2584550082683563
],
[
0.1700955033302307,
0.8299044966697693,
0.7584549784660339
],
[
0.1700955033302307,
0.3401910066604614,
0.7584549784660339
],
[
0.6598089933395386,
0.8299044966697693,
0.7584549784660339
],
[
0.3333333432674408,
0.6666666865348816,
0.26006200909614563
],
[
0.6666666865348816,
0.3333333432674408,
0.7600619792938232
]
] |
{
"a": 5.605192184448242,
"b": 5.605192184448242,
"c": 8.97169303894043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
Al5O8
|
hard_negative
| false
| null | 0
| 0.063261
| -3.2315
| true
|
[
"oxide",
"metallic"
] | null |
mp-1183141
|
[
"C",
"Ag"
] |
[
47,
47,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9948359727859497
],
[
0.6666666865348816,
0.3333333432674408,
0.4948360025882721
],
[
0.3333333432674408,
0.6666666865348816,
0.38016200065612793
],
[
0.6666666865348816,
0.3333333432674408,
0.8801620006561279
]
] |
{
"a": 3.5571842193603516,
"b": 3.5571842193603516,
"c": 5.553496837615967,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AgC
|
hard_negative
| false
| null | 0
| 2.245809
| 2.245809
| true
|
[
"metallic"
] | null |
mp-1183149
|
[
"B",
"Au"
] |
[
5,
5,
79,
79
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3727949857711792
],
[
0.6666666865348816,
0.3333333432674408,
0.8727949857711792
],
[
0.3333333432674408,
0.6666666865348816,
0.002203000010922551
],
[
0.6666666865348816,
0.3333333432674408,
0.5022029876708984
]
] |
{
"a": 3.5097999572753906,
"b": 3.5097999572753906,
"c": 5.916009902954102,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BAu
|
hard_negative
| false
| null | 0
| 0.840448
| 0.840448
| true
|
[
"metallic"
] | null |
mp-1183164
|
[
"C",
"Au"
] |
[
79,
79,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.004964000079780817
],
[
0.6666666865348816,
0.3333333432674408,
0.5049639940261841
],
[
0.3333333432674408,
0.6666666865348816,
0.3700360059738159
],
[
0.6666666865348816,
0.3333333432674408,
0.8700360059738159
]
] |
{
"a": 3.439929723739624,
"b": 3.439929723739624,
"c": 5.861876964569092,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AuC
|
hard_negative
| false
| null | 0
| 1.877627
| 1.877627
| true
|
[
"metallic"
] | null |
mp-1183171
|
[
"Cl",
"Au"
] |
[
79,
79,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9998289942741394
],
[
0.6666666865348816,
0.3333333432674408,
0.4998289942741394
],
[
0.3333333432674408,
0.6666666865348816,
0.3751690089702606
],
[
0.6666666865348816,
0.3333333432674408,
0.8751689791679382
]
] |
{
"a": 4.269025802612305,
"b": 4.269025802612305,
"c": 6.959545135498047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
AuCl
|
hard_negative
| false
| null | 0
| 0.355619
| 0.091417
| true
|
[
"halide",
"metallic"
] | null |
mp-1183400
|
[
"H",
"Be"
] |
[
4,
4,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.03168100118637085
],
[
0.6666666865348816,
0.3333333432674408,
0.5316810011863708
],
[
0.3333333432674408,
0.6666666865348816,
0.34331899881362915
],
[
0.6666666865348816,
0.3333333432674408,
0.8433189988136292
]
] |
{
"a": 2.296541690826416,
"b": 2.296541690826416,
"c": 5.3689961433410645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BeH
|
hard_negative
| false
| null | 0
| 0.535099
| 0.411446
| true
|
[
"metallic"
] | null |
mp-1183440
|
[
"B",
"Bi"
] |
[
83,
83,
5,
5
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37489399313926697
],
[
0.6666666865348816,
0.3333333432674408,
0.8748940229415894
],
[
0.3333333432674408,
0.6666666865348816,
0.00010599999950500205
],
[
0.6666666865348816,
0.3333333432674408,
0.5001059770584106
]
] |
{
"a": 3.904923915863037,
"b": 3.904923915863037,
"c": 6.414585113525391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BiB
|
hard_negative
| false
| null | 0
| 0.835622
| 0.835622
| true
|
[
"metallic"
] | null |
mp-1183441
|
[
"Be",
"Te"
] |
[
4,
4,
52,
52
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5004330277442932
],
[
0.3333333432674408,
0.6666666865348816,
0.0004330000083427876
],
[
0.6666666865348816,
0.3333333432674408,
0.874567985534668
],
[
0.3333333432674408,
0.6666666865348816,
0.37456798553466797
]
] |
{
"a": 3.9966375827789307,
"b": 3.9966375827789307,
"c": 6.586771011352539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
BeTe
|
general_inorganic
| false
| null | 2.2712
| 0.00582
| -0.564542
| false
| null | null |
mp-1183475
|
[
"Ca",
"Br"
] |
[
20,
20,
35,
35
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3405120074748993
],
[
0.6666666865348816,
0.3333333432674408,
0.8405119776725769
],
[
0.3333333432674408,
0.6666666865348816,
0.034487999975681305
],
[
0.6666666865348816,
0.3333333432674408,
0.5344880223274231
]
] |
{
"a": 4.084147930145264,
"b": 4.084147930145264,
"c": 9.672125816345215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CaBr
|
hard_negative
| false
| null | 0
| 0.291873
| -1.509929
| true
|
[
"halide",
"metallic"
] | null |
mp-1183545
|
[
"F",
"Ca"
] |
[
20,
20,
9,
9
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9998769760131836
],
[
0.6666666865348816,
0.3333333432674408,
0.499877005815506
],
[
0.3333333432674408,
0.6666666865348816,
0.375122994184494
],
[
0.6666666865348816,
0.3333333432674408,
0.8751230239868164
]
] |
{
"a": 3.9532201290130615,
"b": 3.9532201290130615,
"c": 6.436367988586426,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CaF
|
hard_negative
| false
| null | 0
| 0.365453
| -2.801238
| true
|
[
"halide",
"metallic"
] | null |
mp-1183656
|
[
"H",
"Cd"
] |
[
48,
48,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.05206799879670143
],
[
0.6666666865348816,
0.3333333432674408,
0.5520679950714111
],
[
0.3333333432674408,
0.6666666865348816,
0.3229300081729889
],
[
0.6666666865348816,
0.3333333432674408,
0.8229299783706665
]
] |
{
"a": 3.060530185699463,
"b": 3.060530185699463,
"c": 7.240115165710449,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CdH
|
hard_negative
| false
| null | 0
| 0.377113
| 0.377113
| true
|
[
"metallic"
] | null |
mp-1183702
|
[
"Cl",
"Cr"
] |
[
24,
24,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37068501114845276
],
[
0.6666666865348816,
0.3333333432674408,
0.8706849813461304
],
[
0.3333333432674408,
0.6666666865348816,
0.004315000027418137
],
[
0.6666666865348816,
0.3333333432674408,
0.5043150186538696
]
] |
{
"a": 4.110879898071289,
"b": 4.110879898071289,
"c": 6.930988788604736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CrCl
|
hard_negative
| false
| null | 0
| 0.778952
| -0.171411
| true
|
[
"halide",
"metallic"
] | null |
mp-1183947
|
[
"Cs",
"Ac"
] |
[
55,
55,
89,
89
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.31119799613952637
],
[
0.6666666865348816,
0.3333333432674408,
0.8111979961395264
],
[
0.3333333432674408,
0.6666666865348816,
0.06380199640989304
],
[
0.6666666865348816,
0.3333333432674408,
0.5638020038604736
]
] |
{
"a": 4.069148063659668,
"b": 4.069148063659668,
"c": 15.99937915802002,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CsAc
|
hard_negative
| false
| null | 0
| 0.481641
| 0.481641
| true
|
[
"metallic"
] | null |
mp-1183956
|
[
"Cs",
"La"
] |
[
55,
55,
57,
57
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0695590004324913
],
[
0.6666666865348816,
0.3333333432674408,
0.5695589780807495
],
[
0.3333333432674408,
0.6666666865348816,
0.3054409921169281
],
[
0.6666666865348816,
0.3333333432674408,
0.8054410219192505
]
] |
{
"a": 3.877678155899048,
"b": 3.877678155899048,
"c": 15.160587310791016,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CsLa
|
hard_negative
| false
| null | 0
| 0.570045
| 0.570045
| true
|
[
"metallic"
] | null |
mp-1183988
|
[
"H",
"Ga"
] |
[
31,
31,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.017348000779747963
],
[
0.6666666865348816,
0.3333333432674408,
0.5173479914665222
],
[
0.3333333432674408,
0.6666666865348816,
0.3576529920101166
],
[
0.6666666865348816,
0.3333333432674408,
0.857653021812439
]
] |
{
"a": 3.217345952987671,
"b": 3.217345952987671,
"c": 5.672982215881348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaH
|
hard_negative
| false
| null | 0
| 0.356659
| 0.356659
| true
|
[
"metallic"
] | null |
mp-1183990
|
[
"O",
"Ga"
] |
[
31,
31,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.004381000064313412
],
[
0.6666666865348816,
0.3333333432674408,
0.504381000995636
],
[
0.3333333432674408,
0.6666666865348816,
0.370620995759964
],
[
0.6666666865348816,
0.3333333432674408,
0.8706210255622864
]
] |
{
"a": 3.343146324157715,
"b": 3.343146324157715,
"c": 5.866357803344727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaO
|
hard_negative
| false
| null | 0
| 0.506059
| -1.384772
| true
|
[
"oxide",
"metallic"
] | null |
mp-1184015
|
[
"C",
"Ga"
] |
[
31,
31,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.36512601375579834
],
[
0.6666666865348816,
0.3333333432674408,
0.8651260137557983
],
[
0.3333333432674408,
0.6666666865348816,
0.009201999753713608
],
[
0.6666666865348816,
0.3333333432674408,
0.5092020034790039
]
] |
{
"a": 3.2624619007110596,
"b": 3.2624619007110596,
"c": 5.610921859741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GaC
|
hard_negative
| false
| null | 0
| 0.99635
| 0.99635
| true
|
[
"metallic"
] | null |
mp-1184046
|
[
"Cl",
"Cu"
] |
[
29,
29,
17,
17
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.87412428855896
],
[
0.3333333432674408,
0.6666666865348816,
0.3741242587566376
],
[
0.6666666865348816,
0.3333333432674408,
0.50087571144104
],
[
0.3333333432674408,
0.6666666865348816,
0.0008757300092838705
]
] |
{
"a": 3.7810699939727783,
"b": 3.7810699939727783,
"c": 6.217188835144043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
CuCl
|
general_inorganic
| false
| null | 0.5736
| 0.018927
| -0.483592
| false
|
[
"halide"
] | null |
mp-1184482
|
[
"Cl",
"Gd"
] |
[
64,
64,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3317669928073883
],
[
0.6666666865348816,
0.3333333432674408,
0.8317670226097107
],
[
0.3333333432674408,
0.6666666865348816,
0.04323200136423111
],
[
0.6666666865348816,
0.3333333432674408,
0.5432320237159729
]
] |
{
"a": 3.668335437774658,
"b": 3.668335437774658,
"c": 9.53620719909668,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GdCl
|
hard_negative
| false
| null | 0
| 0.231615
| -1.478174
| true
|
[
"halide",
"metallic"
] | null |
mp-1184548
|
[
"H",
"Pd"
] |
[
1,
1,
46,
46
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5095474720001221
],
[
0.3333333432674408,
0.6666666865348816,
0.00954744964838028
],
[
0.6666666865348816,
0.3333333432674408,
0.8654535412788391
],
[
0.3333333432674408,
0.6666666865348816,
0.3654535412788391
]
] |
{
"a": 2.922861337661743,
"b": 2.922861337661743,
"c": 5.060627460479736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HPd
|
hard_negative
| false
| null | 0
| 0
| -0.089349
| true
|
[
"metallic"
] | null |
mp-1184565
|
[
"B",
"Ge"
] |
[
32,
32,
5,
5
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.362731009721756
],
[
0.6666666865348816,
0.3333333432674408,
0.8627309799194336
],
[
0.3333333432674408,
0.6666666865348816,
0.012268000282347202
],
[
0.6666666865348816,
0.3333333432674408,
0.5122680068016052
]
] |
{
"a": 3.3544657230377197,
"b": 3.3544657230377197,
"c": 5.876323223114014,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
GeB
|
hard_negative
| false
| null | 0
| 0.550217
| 0.550217
| true
|
[
"metallic"
] | null |
mp-1184566
|
[
"C",
"Hg"
] |
[
80,
80,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37521401047706604
],
[
0.6666666865348816,
0.3333333432674408,
0.8752139806747437
],
[
0.3333333432674408,
0.6666666865348816,
0.9997860193252563
],
[
0.6666666865348816,
0.3333333432674408,
0.49978598952293396
]
] |
{
"a": 3.711869716644287,
"b": 3.711869716644287,
"c": 5.958992004394531,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HgC
|
hard_negative
| false
| null | 0
| 2.288847
| 2.288847
| true
|
[
"metallic"
] | null |
mp-1184680
|
[
"H",
"Ir"
] |
[
1,
1,
77,
77
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.027638999745249748
],
[
0.6666666865348816,
0.3333333432674408,
0.5276389718055725
],
[
0.3333333432674408,
0.6666666865348816,
0.34702399373054504
],
[
0.6666666865348816,
0.3333333432674408,
0.8470240235328674
]
] |
{
"a": 2.7889299392700195,
"b": 2.7889299392700195,
"c": 5.536703109741211,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HIr
|
hard_negative
| false
| null | 0
| 0.424229
| 0.424229
| true
|
[
"metallic"
] | null |
mp-1184731
|
[
"H",
"Pb"
] |
[
1,
1,
82,
82
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.03652799874544144
],
[
0.6666666865348816,
0.3333333432674408,
0.5365279912948608
],
[
0.3333333432674408,
0.6666666865348816,
0.33847299218177795
],
[
0.6666666865348816,
0.3333333432674408,
0.8384730219841003
]
] |
{
"a": 3.524968385696411,
"b": 3.524968385696411,
"c": 7.446840763092041,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
HPb
|
hard_negative
| false
| null | 0
| 0.483121
| 0.483121
| true
|
[
"metallic"
] | null |
mp-1184749
|
[
"Se",
"Ir"
] |
[
77,
77,
34,
34
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.008503999561071396
],
[
0.6666666865348816,
0.3333333432674408,
0.5085039734840393
],
[
0.3333333432674408,
0.6666666865348816,
0.3664979934692383
],
[
0.6666666865348816,
0.3333333432674408,
0.8664979934692383
]
] |
{
"a": 3.8039417266845703,
"b": 3.8039417266845703,
"c": 6.856804847717285,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
IrSe
|
hard_negative
| false
| null | 0
| 0.526201
| 0.208245
| true
|
[
"metallic"
] | null |
mp-1184756
|
[
"I",
"Ir"
] |
[
77,
77,
53,
53
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.36011698842048645
],
[
0.6666666865348816,
0.3333333432674408,
0.8601170182228088
],
[
0.3333333432674408,
0.6666666865348816,
0.014883999712765217
],
[
0.6666666865348816,
0.3333333432674408,
0.5148839950561523
]
] |
{
"a": 4.020263671875,
"b": 4.020263671875,
"c": 7.537178993225098,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
IrI
|
hard_negative
| false
| null | 0
| 1.042159
| 0.748179
| true
|
[
"halide",
"metallic"
] | null |
mp-1184767
|
[
"H",
"In"
] |
[
49,
49,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.34357601404190063
],
[
0.6666666865348816,
0.3333333432674408,
0.8435760140419006
],
[
0.3333333432674408,
0.6666666865348816,
0.03142400085926056
],
[
0.6666666865348816,
0.3333333432674408,
0.5314239859580994
]
] |
{
"a": 3.4308643341064453,
"b": 3.4308643341064453,
"c": 6.744505882263184,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
InH
|
hard_negative
| false
| null | 0
| 0.377843
| 0.377843
| true
|
[
"metallic"
] | null |
mp-1184774
|
[
"N",
"Ir"
] |
[
77,
77,
7,
7
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.027747999876737595
],
[
0.6666666865348816,
0.3333333432674408,
0.5277479887008667
],
[
0.3333333432674408,
0.6666666865348816,
0.3472529947757721
],
[
0.6666666865348816,
0.3333333432674408,
0.8472530245780945
]
] |
{
"a": 2.8669075965881348,
"b": 2.8669075965881348,
"c": 6.562251091003418,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
IrN
|
hard_negative
| false
| null | 0
| 0.584258
| 0.584258
| true
|
[
"metallic"
] | null |
mp-1184809
|
[
"O",
"In"
] |
[
49,
49,
8,
8
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.0007450000266544521
],
[
0.6666666865348816,
0.3333333432674408,
0.5007449984550476
],
[
0.3333333432674408,
0.6666666865348816,
0.37425801157951355
],
[
0.6666666865348816,
0.3333333432674408,
0.8742579817771912
]
] |
{
"a": 3.6898303031921387,
"b": 3.6898303031921387,
"c": 6.086065769195557,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
InO
|
hard_negative
| false
| null | 0
| 0.310647
| -1.351076
| true
|
[
"oxide",
"metallic"
] | null |
mp-1184819
|
[
"C",
"In"
] |
[
49,
49,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37136000394821167
],
[
0.6666666865348816,
0.3333333432674408,
0.8713600039482117
],
[
0.3333333432674408,
0.6666666865348816,
0.003640000009909272
],
[
0.6666666865348816,
0.3333333432674408,
0.5036399960517883
]
] |
{
"a": 3.6352601051330566,
"b": 3.6352601051330566,
"c": 6.061418056488037,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
InC
|
hard_negative
| false
| null | 0
| 1.455784
| 1.455784
| true
|
[
"metallic"
] | null |
mp-1185301
|
[
"Li",
"F"
] |
[
3,
3,
9,
9
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.38115426898002625
],
[
0.6666666865348816,
0.3333333432674408,
0.8811542391777039
],
[
0.3333333432674408,
0.6666666865348816,
0.9938437342643738
],
[
0.6666666865348816,
0.3333333432674408,
0.4938437342643738
]
] |
{
"a": 3.0609397888183594,
"b": 3.0609397888183594,
"c": 4.807324409484863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LiF
|
hard_negative
| true
| 2
| 0
| 0.024406
| -3.16454
| true
|
[
"li",
"halide",
"metallic"
] | null |
mp-1185319
|
[
"Li",
"Cl"
] |
[
3,
3,
17,
17
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8760169744491577
],
[
0.3333333432674408,
0.6666666865348816,
0.3760170042514801
],
[
0.6666666865348816,
0.3333333432674408,
0.4989840090274811
],
[
0.3333333432674408,
0.6666666865348816,
0.9989839792251587
]
] |
{
"a": 3.924882173538208,
"b": 3.924882173538208,
"c": 6.357161045074463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
LiCl
|
electrolyte_relevant
| true
| 2
| 5.7373
| 0.003853
| -2.021952
| false
|
[
"li",
"halide",
"electrolyte_candidate"
] | null |
mp-1185871
|
[
"H",
"Mg"
] |
[
12,
12,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37504398822784424
],
[
0.6666666865348816,
0.3333333432674408,
0.8750439882278442
],
[
0.3333333432674408,
0.6666666865348816,
0.9999589920043945
],
[
0.6666666865348816,
0.3333333432674408,
0.49995899200439453
]
] |
{
"a": 3.292302370071411,
"b": 3.292302370071411,
"c": 5.416662216186523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgH
|
hard_negative
| false
| null | 0
| 0.335928
| 0.123889
| true
|
[
"metallic"
] | null |
mp-1185942
|
[
"Mg",
"S"
] |
[
12,
12,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.49575483798980713
],
[
0.3333333432674408,
0.6666666865348816,
0.9957548379898071
],
[
0.3333333432674408,
0.6666666865348816,
0.3792441487312317
],
[
0.6666666865348816,
0.3333333432674408,
0.8792441487312317
]
] |
{
"a": 4.0346221923828125,
"b": 4.0346221923828125,
"c": 6.4322943687438965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
MgS
|
hard_negative
| false
| null | 0
| 0.024979
| -1.637005
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1186339
|
[
"Cl",
"Ni"
] |
[
28,
28,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.366115003824234
],
[
0.6666666865348816,
0.3333333432674408,
0.8661149740219116
],
[
0.3333333432674408,
0.6666666865348816,
0.008886000141501427
],
[
0.6666666865348816,
0.3333333432674408,
0.5088859796524048
]
] |
{
"a": 3.6189184188842773,
"b": 3.6189184188842773,
"c": 6.2406392097473145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
NiCl
|
hard_negative
| false
| null | 0
| 0.415935
| -0.32169
| true
|
[
"halide",
"metallic"
] | null |
mp-1186364
|
[
"P",
"Pt"
] |
[
15,
15,
78,
78
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5031030178070068
],
[
0.3333333432674408,
0.6666666865348816,
0.0031030001118779182
],
[
0.6666666865348816,
0.3333333432674408,
0.8718990087509155
],
[
0.3333333432674408,
0.6666666865348816,
0.3718990087509155
]
] |
{
"a": 3.743027925491333,
"b": 3.743027925491333,
"c": 6.353743076324463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PPt
|
hard_negative
| false
| null | 0
| 0.236198
| -0.40255
| true
|
[
"metallic"
] | null |
mp-1186446
|
[
"C",
"Pb"
] |
[
82,
82,
6,
6
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37539300322532654
],
[
0.6666666865348816,
0.3333333432674408,
0.8753929734230042
],
[
0.3333333432674408,
0.6666666865348816,
0.9996070265769958
],
[
0.6666666865348816,
0.3333333432674408,
0.49960699677467346
]
] |
{
"a": 3.773850440979004,
"b": 3.773850440979004,
"c": 6.176417827606201,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
PbC
|
hard_negative
| false
| null | 0
| 1.487405
| 1.487405
| true
|
[
"metallic"
] | null |
mp-1186903
|
[
"S",
"Rh"
] |
[
45,
45,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5058320164680481
],
[
0.3333333432674408,
0.6666666865348816,
0.00583200016990304
],
[
0.6666666865348816,
0.3333333432674408,
0.8691679835319519
],
[
0.3333333432674408,
0.6666666865348816,
0.3691680133342743
]
] |
{
"a": 3.6400022506713867,
"b": 3.6400022506713867,
"c": 6.434042930603027,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
RhS
|
hard_negative
| false
| null | 0
| 0.222628
| -0.338685
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1186908
|
[
"Br",
"Rh"
] |
[
45,
45,
35,
35
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3425939977169037
],
[
0.6666666865348816,
0.3333333432674408,
0.8425940275192261
],
[
0.3333333432674408,
0.6666666865348816,
0.03240500018000603
],
[
0.6666666865348816,
0.3333333432674408,
0.5324050188064575
]
] |
{
"a": 3.551529884338379,
"b": 3.551529884338379,
"c": 7.839773178100586,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
RhBr
|
hard_negative
| false
| null | 0
| 0.752317
| 0.188453
| true
|
[
"halide",
"metallic"
] | null |
mp-1187162
|
[
"F",
"Sr"
] |
[
38,
38,
9,
9
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.37643900513648987
],
[
0.6666666865348816,
0.3333333432674408,
0.8764389753341675
],
[
0.3333333432674408,
0.6666666865348816,
0.9985619783401489
],
[
0.6666666865348816,
0.3333333432674408,
0.4985620081424713
]
] |
{
"a": 4.239298343658447,
"b": 4.239298343658447,
"c": 6.828168869018555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
SrF
|
hard_negative
| false
| null | 0
| 0.319758
| -2.836851
| true
|
[
"halide",
"metallic"
] | null |
mp-1187440
|
[
"Cl",
"Th"
] |
[
90,
90,
17,
17
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.33006998896598816
],
[
0.6666666865348816,
0.3333333432674408,
0.8300700187683105
],
[
0.3333333432674408,
0.6666666865348816,
0.04492900148034096
],
[
0.6666666865348816,
0.3333333432674408,
0.544929027557373
]
] |
{
"a": 3.5670461654663086,
"b": 3.5670461654663086,
"c": 10.150781631469727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
ThCl
|
hard_negative
| false
| null | 0
| 0.406614
| -1.105877
| true
|
[
"halide",
"metallic"
] | null |
mp-1187501
|
[
"H",
"Tl"
] |
[
81,
81,
1,
1
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.36889201402664185
],
[
0.6666666865348816,
0.3333333432674408,
0.8688920140266418
],
[
0.3333333432674408,
0.6666666865348816,
0.0061079999431967735
],
[
0.6666666865348816,
0.3333333432674408,
0.5061079859733582
]
] |
{
"a": 3.891092300415039,
"b": 3.891092300415039,
"c": 6.568389892578125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TlH
|
hard_negative
| false
| null | 0
| 0.356887
| 0.356887
| true
|
[
"metallic"
] | null |
mp-1187503
|
[
"P",
"Tl"
] |
[
81,
81,
15,
15
] | 4
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.375014990568161
],
[
0.6666666865348816,
0.3333333432674408,
0.8750150203704834
],
[
0.3333333432674408,
0.6666666865348816,
0.999983012676239
],
[
0.6666666865348816,
0.3333333432674408,
0.499983012676239
]
] |
{
"a": 4.318957805633545,
"b": 4.318957805633545,
"c": 7.087061882019043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TlP
|
hard_negative
| false
| null | 0
| 0.243929
| 0.217334
| true
|
[
"metallic"
] | null |
mp-1187517
|
[
"C",
"Tl"
] |
[
81,
81,
6,
6
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.868183970451355
],
[
0.3333333432674408,
0.6666666865348816,
0.36818400025367737
],
[
0.6666666865348816,
0.3333333432674408,
0.506816029548645
],
[
0.3333333432674408,
0.6666666865348816,
0.006816000211983919
]
] |
{
"a": 3.732213020324707,
"b": 3.732213020324707,
"c": 6.303481101989746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 186
|
TlC
|
hard_negative
| false
| null | 0
| 1.981235
| 1.981235
| true
|
[
"metallic"
] | null |
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