mp_id
stringlengths 4
38
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10
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listlengths 1
200
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200
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200
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dict | spacegroup_number
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230
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stringclasses 3
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bool 2
classes | num_li_atoms
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104
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float32 0
17.9
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float32 0
9.71
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float32 -5.15
8.99
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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1098707
|
[
"Se",
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[
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|
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}
| 140
|
CeSe2
|
general_inorganic
| false
| null | 1.0112
| 0.548626
| -1.390502
| false
| null | null |
mp-1100783
|
[
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[
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| 2
|
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}
| 140
|
Sr2Mg
|
hard_negative
| false
| null | 0
| 0.060351
| 0.01527
| true
|
[
"metallic"
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mp-1101251
|
[
"Pt",
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[
81,
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81,
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78
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| 2
|
[
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{
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}
| 140
|
Tl2Pt
|
hard_negative
| false
| null | 0
| 0.069244
| -0.037055
| true
|
[
"metallic"
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mp-1105020
|
[
"Co",
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27
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| 2
|
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{
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}
| 140
|
Pu6Co
|
hard_negative
| false
| null | 0
| 0.564794
| 0.543429
| true
|
[
"metallic"
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mp-1105285
|
[
"V",
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|
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| 140
|
V5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.370239
| true
|
[
"metallic"
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mp-1105464
|
[
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| 140
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Pu6Fe
|
hard_negative
| false
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| true
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[
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mp-1105651
|
[
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Ca5Pt3
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mp-1105755
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mp-1105764
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mp-1105805
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Ce5Sn3
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hard_negative
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[
"metallic"
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mp-1105959
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[
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Re5Si3
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hard_negative
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mp-1106120
|
[
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| 140
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Sr5Tl3
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hard_negative
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[
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mp-1106252
|
[
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| 140
|
Nd5Ga3
|
hard_negative
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|
[
"metallic"
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mp-1113
|
[
"B",
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[
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| 140
|
BW2
|
hard_negative
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| 0
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| true
|
[
"metallic"
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mp-1120757
|
[
"V",
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| 140
|
V5Bi3
|
hard_negative
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[
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mp-11278
|
[
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[
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| 140
|
Ta2Be
|
hard_negative
| false
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| 0
| -0.154192
| true
|
[
"metallic"
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mp-1148
|
[
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[
90,
90,
90,
90,
90,
90,
90,
90,
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| 140
|
Th2Pd
|
hard_negative
| false
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| 0.000065
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| true
|
[
"metallic"
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mp-1159
|
[
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[
40,
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40,
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40,
40,
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| 140
|
Zr2Fe
|
hard_negative
| false
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| 0.004575
| -0.139135
| true
|
[
"metallic"
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mp-1185791
|
[
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[
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12,
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28,
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| 140
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Mg2Ni
|
hard_negative
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[
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mp-1186834
|
[
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[
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| 140
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Rb2Mg
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hard_negative
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mp-1188102
|
[
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| 140
|
V5Si3
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hard_negative
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[
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mp-1188153
|
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| 140
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Ti5Ga3
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hard_negative
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mp-1188207
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| 140
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Zr3W5
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hard_negative
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mp-1188215
|
[
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| 140
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Nb5Ge3
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hard_negative
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mp-1188287
|
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| 140
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Pu5Pb3
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mp-1188342
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{
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"alpha": 90,
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"gamma": 90
}
| 140
|
Tb5Ga3
|
hard_negative
| false
| null | 0
| 0.014743
| -0.587619
| true
|
[
"metallic"
] | null |
mp-1188350
|
[
"Sn",
"Yb"
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[
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70,
70,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 2
|
[
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{
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"alpha": 90,
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}
| 140
|
Yb5Sn3
|
hard_negative
| false
| null | 0
| 0
| -0.720103
| true
|
[
"metallic"
] | null |
mp-1188446
|
[
"Sm",
"Tl"
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[
62,
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62,
62,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 32
| 2
|
[
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{
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}
| 140
|
Sm5Tl3
|
hard_negative
| false
| null | 0
| 0
| -0.313254
| true
|
[
"metallic"
] | null |
mp-1188462
|
[
"Ga",
"Ta"
] |
[
73,
73,
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73,
73,
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73,
73,
73,
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73,
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73,
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73,
73,
73,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32
| 2
|
[
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{
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}
| 140
|
Ta5Ga3
|
hard_negative
| false
| null | 0
| 0.014918
| -0.318712
| true
|
[
"metallic"
] | null |
mp-1188565
|
[
"In",
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[
49,
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49,
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49,
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49,
49,
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49,
49,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32
| 2
|
[
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{
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"alpha": 90,
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}
| 140
|
In5Sb3
|
hard_negative
| false
| null | 0
| 0.121146
| -0.05737
| true
|
[
"metallic"
] | null |
mp-1188836
|
[
"B",
"V"
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[
23,
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23,
23,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5
] | 32
| 2
|
[
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{
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| 140
|
V5B3
|
hard_negative
| false
| null | 0
| 0.057915
| -0.670512
| true
|
[
"metallic"
] | null |
mp-1188934
|
[
"Ge",
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[
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32,
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] | 32
| 2
|
[
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Ho5In3
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mp-1189767
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mp-1196999
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[
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| 140
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Ca5Sn3
|
hard_negative
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[
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mp-1219422
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[
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| 140
|
Sc7As3
|
hard_negative
| false
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| 0
| -0.986023
| true
|
[
"metallic"
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mp-1245797
|
[
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[
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| 140
|
CuAs2
|
hard_negative
| false
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| 0.236505
| 0.236505
| true
|
[
"metallic"
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mp-1247737
|
[
"Fe",
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{
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| 140
|
LaFe9
|
hard_negative
| false
| null | 0
| 0.215011
| 0.215011
| true
|
[
"metallic"
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mp-1271079
|
[
"F",
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[
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{
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| 140
|
CoF3
|
general_inorganic
| false
| null | 1.6435
| 0
| -2.150929
| false
|
[
"halide"
] | null |
mp-12772
|
[
"Al",
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] |
[
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13
] | 12
| 2
|
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{
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}
| 140
|
Hf2Al
|
hard_negative
| false
| null | 0
| 0.037185
| -0.310079
| true
|
[
"metallic"
] | null |
mp-12773
|
[
"Al",
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] |
[
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13
] | 12
| 2
|
[
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{
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}
| 140
|
Zr2Al
|
hard_negative
| false
| null | 0
| 0.043625
| -0.368385
| true
|
[
"metallic"
] | null |
mp-1278
|
[
"Si",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.6579869985580444,
0.15798701345920563,
0.5
],
[
0.6579869985580444,
0.8420130014419556,
0
],
[
0.3420129716396332,
0.15798701345920563,
0
],
[
0.3420129716396332,
0.8420130014419556,
0.5
],
[
0.15798701345920563,
0.6579869985580444,
0
],
[
0.15798701345920563,
0.3420129716396332,
0.5
],
[
0.8420130014419556,
0.6579869985580444,
0.5
],
[
0.8420130014419556,
0.3420129716396332,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.619433879852295,
"b": 6.619433879852295,
"c": 5.314680099487305,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Zr2Si
|
hard_negative
| false
| null | 0
| 0
| -0.83311
| true
|
[
"metallic"
] | null |
mp-13052
|
[
"Si",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
0.7935680150985718,
0.9156100153923035,
0
],
[
0.20643199980258942,
0.08438999950885773,
0
],
[
0.4156099855899811,
0.7064319849014282,
0.5
],
[
0.5843899846076965,
0.2935679852962494,
0.5
],
[
0.4156099855899811,
0.2935679852962494,
0
],
[
0.20643199980258942,
0.9156100153923035,
0.5
],
[
0.7935680150985718,
0.08438999950885773,
0.5
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[
0.5843899846076965,
0.7064319849014282,
0
],
[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
0.2935679852962494,
0.4156099855899811,
0.5
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[
0.7064319849014282,
0.5843899846076965,
0.5
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[
0.9156100153923035,
0.20643199980258942,
0
],
[
0.08438999950885773,
0.7935680150985718,
0
],
[
0.9156100153923035,
0.7935680150985718,
0.5
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[
0.7064319849014282,
0.4156099855899811,
0
],
[
0.2935679852962494,
0.5843899846076965,
0
],
[
0.08438999950885773,
0.20643199980258942,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
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[
0.3457460105419159,
0.8457459807395935,
0
],
[
0.6542540192604065,
0.8457459807395935,
0.5
],
[
0.3457460105419159,
0.1542540043592453,
0.5
],
[
0.6542540192604065,
0.1542540043592453,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.8457459807395935,
0.3457460105419159,
0.5
],
[
0.1542540043592453,
0.3457460105419159,
0
],
[
0.8457459807395935,
0.6542540192604065,
0
],
[
0.1542540043592453,
0.6542540192604065,
0.5
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 12.564997673034668,
"b": 12.564997673034668,
"c": 6.502813816070557,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Sr5Si3
|
hard_negative
| false
| null | 0
| 0.1046
| -0.351917
| true
|
[
"metallic"
] | null |
mp-13208
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.6810713410377502,
0.8189286589622498,
0
],
[
0.18107135593891144,
0.6810713410377502,
0
],
[
0.8189286589622498,
0.6810713410377502,
0.5
],
[
0.31892862915992737,
0.8189286589622498,
0.5
],
[
0.18107135593891144,
0.31892862915992737,
0.5
],
[
0.6810713410377502,
0.18107135593891144,
0.5
],
[
0.31892862915992737,
0.18107135593891144,
0
],
[
0.8189286589622498,
0.31892862915992737,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 6.303356647491455,
"b": 6.303356647491455,
"c": 5.632863998413086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Mg2Pt
|
hard_negative
| false
| null | 0
| 0
| -0.688233
| true
|
[
"metallic"
] | null |
mp-1332
|
[
"Si",
"Mo"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 2
|
[
[
0.33278313279151917,
0.16721688210964203,
0
],
[
0.33278313279151917,
0.8327831029891968,
0.5
],
[
0.6672168970108032,
0.16721688210964203,
0.5
],
[
0.6672168970108032,
0.8327831029891968,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
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[
0.8327831029891968,
0.6672168970108032,
0.5
],
[
0.8327831029891968,
0.33278313279151917,
0
],
[
0.16721688210964203,
0.6672168970108032,
0
],
[
0.16721688210964203,
0.33278313279151917,
0.5
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.42306122183799744,
0.7238804697990417,
0
],
[
0.5769387483596802,
0.27611950039863586,
0
],
[
0.22388048470020294,
0.07693877071142197,
0.5
],
[
0.7761195302009583,
0.9230612516403198,
0.5
],
[
0.7761195302009583,
0.07693877071142197,
0
],
[
0.42306122183799744,
0.27611950039863586,
0.5
],
[
0.5769387483596802,
0.7238804697990417,
0.5
],
[
0.22388048470020294,
0.9230612516403198,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.9230612516403198,
0.22388048470020294,
0.5
],
[
0.07693877071142197,
0.7761195302009583,
0.5
],
[
0.7238804697990417,
0.5769387483596802,
0
],
[
0.27611950039863586,
0.42306122183799744,
0
],
[
0.27611950039863586,
0.5769387483596802,
0.5
],
[
0.9230612516403198,
0.7761195302009583,
0
],
[
0.07693877071142197,
0.22388048470020294,
0
],
[
0.7238804697990417,
0.42306122183799744,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
]
] |
{
"a": 9.646049499511719,
"b": 9.646049499511719,
"c": 4.897116661071777,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Si3Mo5
|
hard_negative
| false
| null | 0
| 0
| -0.398961
| true
|
[
"metallic"
] | null |
mp-1363
|
[
"Na",
"Au"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.3253072500228882,
0.8253072500228882,
0.5
],
[
0.6746927499771118,
0.8253072500228882,
0
],
[
0.6746927499771118,
0.174692764878273,
0.5
],
[
0.3253072500228882,
0.174692764878273,
0
],
[
0.8253072500228882,
0.3253072500228882,
0
],
[
0.174692764878273,
0.3253072500228882,
0.5
],
[
0.174692764878273,
0.6746927499771118,
0
],
[
0.8253072500228882,
0.6746927499771118,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 7.296892166137695,
"b": 7.296892166137695,
"c": 5.616950511932373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Na2Au
|
hard_negative
| false
| null | 0
| 0
| -0.297318
| true
|
[
"metallic"
] | null |
mp-13686
|
[
"Si",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
0.8336325287818909,
0.6663674712181091,
0.35118478536605835
],
[
0.6663674712181091,
0.16636748611927032,
0.35118478536605835
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[
0.3336324989795685,
0.8336325287818909,
0.35118478536605835
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[
0.8336325287818909,
0.3336324989795685,
0.14881521463394165
],
[
0.16636748611927032,
0.3336324989795685,
0.35118478536605835
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[
0.6663674712181091,
0.8336325287818909,
0.14881521463394165
],
[
0.3336324989795685,
0.16636748611927032,
0.14881521463394165
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[
0.16636748611927032,
0.6663674712181091,
0.14881521463394165
],
[
0.5,
0.5,
0
],
[
0,
0,
0
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[
0.3336324989795685,
0.16636748611927032,
0.8511847853660583
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[
0.16636748611927032,
0.6663674712181091,
0.8511847853660583
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[
0.8336325287818909,
0.3336324989795685,
0.8511847853660583
],
[
0.3336324989795685,
0.8336325287818909,
0.6488152146339417
],
[
0.6663674712181091,
0.8336325287818909,
0.8511847853660583
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[
0.16636748611927032,
0.3336324989795685,
0.6488152146339417
],
[
0.8336325287818909,
0.6663674712181091,
0.6488152146339417
],
[
0.6663674712181091,
0.16636748611927032,
0.6488152146339417
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[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.12846070528030396,
0.628460705280304,
0.5
],
[
0.37153929471969604,
0.12846070528030396,
0.5
],
[
0.12846070528030396,
0.37153929471969604,
0
],
[
0.37153929471969604,
0.871539294719696,
0
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0.628460705280304,
0.12846070528030396,
0
],
[
0.871539294719696,
0.628460705280304,
0
],
[
0.628460705280304,
0.871539294719696,
0.5
],
[
0.871539294719696,
0.37153929471969604,
0.5
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.601226329803467,
"b": 6.601226329803467,
"c": 11.927119255065918,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Nb5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.723215
| true
|
[
"metallic"
] | null |
mp-1385977
|
[
"F",
"Mn"
] |
[
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.3319435119628906,
0.8319435119628906,
0.12046749889850616
],
[
0.8319435119628906,
0.3319435119628906,
0.37953248620033264
],
[
0.16805650293827057,
0.6680564880371094,
0.37953248620033264
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[
0.3319435119628906,
0.16805650293827057,
0.37953248620033264
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[
0.6680564880371094,
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0.12046749889850616
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[
0.8319435119628906,
0.6680564880371094,
0.12046749889850616
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[
0.16805650293827057,
0.3319435119628906,
0.12046749889850616
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[
0.6680564880371094,
0.8319435119628906,
0.37953248620033264
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[
0.8319435119628906,
0.3319435119628906,
0.620467483997345
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[
0.3319435119628906,
0.8319435119628906,
0.879532516002655
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[
0.6680564880371094,
0.16805650293827057,
0.879532516002655
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[
0.8319435119628906,
0.6680564880371094,
0.879532516002655
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[
0.16805650293827057,
0.6680564880371094,
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[
0.3319435119628906,
0.16805650293827057,
0.620467483997345
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[
0.6680564880371094,
0.8319435119628906,
0.620467483997345
],
[
0.16805650293827057,
0.3319435119628906,
0.879532516002655
]
] |
{
"a": 5.459956169128418,
"b": 5.459956169128418,
"c": 10.163175582885742,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
MnF4
|
general_inorganic
| false
| null | 0.1808
| 0.33212
| -2.064413
| false
|
[
"halide"
] | null |
mp-1397055
|
[
"F",
"Co"
] |
[
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
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[
0.33958929777145386,
0.8395892977714539,
0.12260685116052628
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[
0.8395892977714539,
0.33958929777145386,
0.3773931562900543
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[
0.16041070222854614,
0.6604107022285461,
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[
0.33958929777145386,
0.16041070222854614,
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[
0.6604107022285461,
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0.12260685116052628
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[
0.8395892977714539,
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0.12260685116052628
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[
0.16041070222854614,
0.33958929777145386,
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[
0.6604107022285461,
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[
0.8395892977714539,
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0.6226068735122681
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[
0.33958929777145386,
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0.8773931264877319
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[
0.6604107022285461,
0.16041070222854614,
0.8773931264877319
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[
0.8395892977714539,
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0.8773931264877319
],
[
0.16041070222854614,
0.6604107022285461,
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[
0.33958929777145386,
0.16041070222854614,
0.6226068735122681
],
[
0.6604107022285461,
0.8395892977714539,
0.6226068735122681
],
[
0.16041070222854614,
0.33958929777145386,
0.8773931264877319
]
] |
{
"a": 5.396020889282227,
"b": 5.396020889282227,
"c": 9.736091613769531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
CoF4
|
general_inorganic
| false
| null | 1.614
| 0.007735
| -1.713008
| false
|
[
"halide"
] | null |
mp-15617
|
[
"B",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 32
| 2
|
[
[
0.32886484265327454,
0.8288648724555969,
0.3540138006210327
],
[
0.8288648724555969,
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0.14598619937896729
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[
0,
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0
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[
0.5,
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0
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[
0.6711351275444031,
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[
0.8288648724555969,
0.6711351275444031,
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[
0.17113515734672546,
0.32886484265327454,
0.3540138006210327
],
[
0.6711351275444031,
0.8288648724555969,
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[
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0,
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[
0.5,
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{
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"c": 9.864100456237793,
"alpha": 90,
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"gamma": 90
}
| 140
|
Cr5B3
|
hard_negative
| false
| null | 0
| 0.041959
| -0.266114
| true
|
[
"metallic"
] | null |
mp-15809
|
[
"B",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5
] | 12
| 2
|
[
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{
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"c": 4.243863582611084,
"alpha": 90,
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"gamma": 90
}
| 140
|
Cr2B
|
hard_negative
| false
| null | 0
| 0.06717
| -0.206673
| true
|
[
"metallic"
] | null |
mp-16223
|
[
"Te",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32
| 2
|
[
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[
0.16202449798583984,
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]
] |
{
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"c": 6.222991943359375,
"alpha": 90,
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}
| 140
|
TlTe
|
hard_negative
| false
| null | 0
| 0.149599
| -0.319989
| true
|
[
"metallic"
] | null |
mp-1629
|
[
"Au",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
79,
79,
79,
79
] | 12
| 2
|
[
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0.5,
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[
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] |
{
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}
| 140
|
Th2Au
|
hard_negative
| false
| null | 0
| 0
| -0.420564
| true
|
[
"metallic"
] | null |
mp-16315
|
[
"Ge",
"Pt"
] |
[
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 16
| 2
|
[
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[
0.3082731068134308,
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] |
{
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"c": 7.9908366203308105,
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}
| 140
|
GePt3
|
hard_negative
| false
| null | 0
| 0
| -0.322515
| true
|
[
"metallic"
] | null |
mp-16370
|
[
"Ge",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
32,
32,
32,
32
] | 12
| 2
|
[
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0.5,
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[
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] |
{
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}
| 140
|
Th2Ge
|
hard_negative
| false
| null | 0
| 0
| -0.640884
| true
|
[
"metallic"
] | null |
mp-1651
|
[
"Al",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
13,
13,
13,
13
] | 12
| 2
|
[
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{
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}
| 140
|
Th2Al
|
hard_negative
| false
| null | 0
| 0
| -0.262415
| true
|
[
"metallic"
] | null |
mp-16724
|
[
"Al",
"Zr"
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[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 32
| 2
|
[
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] |
{
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"alpha": 90,
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}
| 140
|
Zr5Al3
|
hard_negative
| false
| null | 0
| 0.02274
| -0.435864
| true
|
[
"metallic"
] | null |
mp-17094
|
[
"Ge",
"Mo"
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[
32,
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32,
32,
32,
32,
32,
32,
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32,
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42,
42,
42,
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42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 32
| 2
|
[
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] |
{
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| 140
|
Ge3Mo5
|
hard_negative
| false
| null | 0
| 0.04251
| -0.111208
| true
|
[
"metallic"
] | null |
mp-1726
|
[
"O",
"K"
] |
[
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19,
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19,
19,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
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| 140
|
KO3
|
general_inorganic
| false
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| 0.097025
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|
[
"oxide"
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mp-17325
|
[
"Sn",
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| 140
|
Ba5Sn3
|
hard_negative
| false
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| 0.011262
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| true
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[
"metallic"
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mp-174
|
[
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| 140
|
Tl5Te3
|
hard_negative
| false
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[
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mp-17593
|
[
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| 140
|
Ta5Ge3
|
hard_negative
| false
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| 0
| -0.409934
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[
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mp-17720
|
[
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| 140
|
Sr5Sn3
|
hard_negative
| false
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| 0.003021
| -0.737352
| true
|
[
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mp-17757
|
[
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{
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| 140
|
Sr5Ge3
|
hard_negative
| false
| null | 0
| 0.005282
| -0.635959
| true
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[
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mp-1836
|
[
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0,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.176817387342453,
0.6768173575401306,
0
],
[
0.323182612657547,
0.176817387342453,
0
],
[
0.176817387342453,
0.323182612657547,
0.5
],
[
0.323182612657547,
0.8231826424598694,
0.5
],
[
0.6768173575401306,
0.176817387342453,
0.5
],
[
0.8231826424598694,
0.6768173575401306,
0.5
],
[
0.6768173575401306,
0.8231826424598694,
0
],
[
0.8231826424598694,
0.323182612657547,
0
]
] |
{
"a": 8.154178619384766,
"b": 8.154178619384766,
"c": 7.078824996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
TlSe
|
general_inorganic
| false
| null | 0.198
| 0
| -0.373153
| false
| null | null |
mp-1841
|
[
"Si",
"Ir"
] |
[
14,
14,
14,
14,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 16
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.1840122789144516,
0.6840122938156128,
0
],
[
0.3159877061843872,
0.1840122789144516,
0
],
[
0.6840122938156128,
0.8159877061843872,
0
],
[
0.8159877061843872,
0.3159877061843872,
0
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.6840122938156128,
0.1840122789144516,
0.5
],
[
0.8159877061843872,
0.6840122938156128,
0.5
],
[
0.1840122789144516,
0.3159877061843872,
0.5
],
[
0.3159877061843872,
0.8159877061843872,
0.5
]
] |
{
"a": 5.254073143005371,
"b": 5.254073143005371,
"c": 7.9911346435546875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
SiIr3
|
hard_negative
| false
| null | 0
| 0
| -0.404168
| true
|
[
"metallic"
] | null |
mp-1867
|
[
"Ni",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
28,
28,
28,
28
] | 12
| 2
|
[
[
0.6590092182159424,
0.15900921821594238,
0.5
],
[
0.6590092182159424,
0.8409907817840576,
0
],
[
0.3409907817840576,
0.15900921821594238,
0
],
[
0.3409907817840576,
0.8409907817840576,
0.5
],
[
0.15900921821594238,
0.6590092182159424,
0
],
[
0.15900921821594238,
0.3409907817840576,
0.5
],
[
0.8409907817840576,
0.6590092182159424,
0.5
],
[
0.8409907817840576,
0.3409907817840576,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.196194648742676,
"b": 6.196194648742676,
"c": 4.83922004699707,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ta2Ni
|
hard_negative
| false
| null | 0
| 0
| -0.238483
| true
|
[
"metallic"
] | null |
mp-1884
|
[
"Ca",
"Ge"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.17918869853019714,
0.6791886687278748,
0.13902711868286133
],
[
0.32081130146980286,
0.17918869853019714,
0.13902711868286133
],
[
0.6791886687278748,
0.8208113312721252,
0.13902711868286133
],
[
0.17918869853019714,
0.32081130146980286,
0.36097288131713867
],
[
0.8208113312721252,
0.6791886687278748,
0.36097288131713867
],
[
0.6791886687278748,
0.17918869853019714,
0.36097288131713867
],
[
0.32081130146980286,
0.8208113312721252,
0.36097288131713867
],
[
0.8208113312721252,
0.32081130146980286,
0.13902711868286133
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.6791886687278748,
0.17918869853019714,
0.6390271186828613
],
[
0.8208113312721252,
0.6791886687278748,
0.6390271186828613
],
[
0.17918869853019714,
0.32081130146980286,
0.6390271186828613
],
[
0.6791886687278748,
0.8208113312721252,
0.8609728813171387
],
[
0.32081130146980286,
0.17918869853019714,
0.8609728813171387
],
[
0.17918869853019714,
0.6791886687278748,
0.8609728813171387
],
[
0.8208113312721252,
0.32081130146980286,
0.8609728813171387
],
[
0.32081130146980286,
0.8208113312721252,
0.6390271186828613
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.8825809955596924,
0.3825809955596924,
0.5
],
[
0.6174190044403076,
0.8825809955596924,
0.5
],
[
0.8825809955596924,
0.6174190044403076,
0
],
[
0.6174190044403076,
0.11741898953914642,
0
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.3825809955596924,
0.8825809955596924,
0
],
[
0.11741898953914642,
0.3825809955596924,
0
],
[
0.3825809955596924,
0.11741898953914642,
0.5
],
[
0.11741898953914642,
0.6174190044403076,
0.5
]
] |
{
"a": 7.708946228027344,
"b": 7.708946228027344,
"c": 14.795166015625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ca5Ge3
|
hard_negative
| false
| null | 0
| 0.001822
| -0.722312
| true
|
[
"metallic"
] | null |
mp-1915
|
[
"B",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5
] | 12
| 2
|
[
[
0.16755123436450958,
0.6675512194633484,
0.5
],
[
0.16755123436450958,
0.3324487805366516,
0
],
[
0.3324487805366516,
0.8324487805366516,
0
],
[
0.3324487805366516,
0.16755123436450958,
0.5
],
[
0.6675512194633484,
0.16755123436450958,
0
],
[
0.6675512194633484,
0.8324487805366516,
0.5
],
[
0.8324487805366516,
0.3324487805366516,
0.5
],
[
0.8324487805366516,
0.6675512194633484,
0
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 5.091390132904053,
"b": 5.091390132904053,
"c": 4.230264663696289,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Fe2B
|
hard_negative
| false
| null | 0
| 0
| -0.307493
| true
|
[
"metallic"
] | null |
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