mp_id stringlengths 4 38 | elements listlengths 1 10 | atomic_numbers listlengths 1 200 | num_atoms int32 1 200 | num_elements int32 1 10 | fractional_coords listlengths 1 200 | lattice dict | spacegroup_number int32 0 230 | reduced_formula stringlengths 1 24 | tier stringclasses 3
values | is_li_containing bool 2
classes | num_li_atoms int32 0 104 ⌀ | band_gap float32 0 17.9 ⌀ | energy_above_hull float32 0 9.71 ⌀ | formation_energy_per_atom float32 -5.15 8.99 ⌀ | is_metal bool 2
classes | source_tags listlengths 1 5 ⌀ | source stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1077017 | [
"V",
"Hf"
] | [
72,
72,
72,
72,
23,
23,
23,
23,
23,
23,
23,
23
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0,
0.25
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.25,
0.5,
0.375
],
... | {
"a": 5.297590732574463,
"b": 5.297590732574463,
"c": 7.131133079528809,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | HfV2 | hard_negative | false | null | 0 | 0.038371 | 0.038371 | true | [
"metallic"
] | null |
mp-1077147 | [
"Si",
"Ho"
] | [
67,
67,
67,
67,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
0.3319830000400543
],
[
0.5,
0.5,
0.4180169999599457
],
[
0,
0.5,
0.16801699995994568
],
[
0,
0,
0.081983000040054... | {
"a": 3.950874090194702,
"b": 3.950874090194702,
"c": 14.702301979064941,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | HoSi2 | hard_negative | false | null | 0 | 0.078275 | -0.555625 | true | [
"metallic"
] | null |
mp-1077267 | [
"Si",
"Er"
] | [
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.16902902722358704
],
[
0.5,
0.5,
0.08097098022699356
],
[
0.5,
0,
0.33097097277641296
],
[
0,
0,
0.4190290272235... | {
"a": 3.8752059936523438,
"b": 3.8752059936523438,
"c": 14.923905372619629,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ErSi2 | hard_negative | false | null | 0 | 0.070167 | -0.521247 | true | [
"metallic"
] | null |
mp-1077398 | [
"Si",
"Tb"
] | [
65,
65,
65,
65,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.332609623670578
],
[
0.5,
0.5,
0.417390376329422
],
[
0,
0.5,
0.1673903912305832
],
[
0.5,
0.5,
0.58260959386825... | {
"a": 3.987321615219116,
"b": 3.987321615219116,
"c": 14.464969635009766,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TbSi2 | hard_negative | false | null | 0 | 0.025581 | -0.584976 | true | [
"metallic"
] | null |
mp-1077404 | [
"Si",
"Yb"
] | [
70,
70,
70,
70,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0.08061158657073975
],
[
0,
0.5,
0.33061158657073975
],
[
0,
0.5,
0.16938841342926025
],
[
0.5,
0.5,
0.4193884134292... | {
"a": 3.840710163116455,
"b": 3.840710163116455,
"c": 14.965097427368164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | YbSi2 | hard_negative | false | null | 0 | 0.107018 | -0.486309 | true | [
"metallic"
] | null |
mp-1080295 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.458391010761261
],
[
0.5,
0.5,
0.291608989238739
],
[
0,
0.5,
0.04160900041460991
],
[
0,
0,
0.2083909958600998
... | {
"a": 5.566666126251221,
"b": 5.566666126251221,
"c": 13.669642448425293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CeSe2 | general_inorganic | false | null | 0.5192 | 0.118848 | -1.82028 | false | null | null |
mp-1080352 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 96 | 2 | [
[
0.17326225340366364,
0.1689702719449997,
0.3084825873374939
],
[
0.8267377614974976,
0.8310297131538391,
0.3084825873374939
],
[
0.6732622385025024,
0.1689702719449997,
0.4415174126625061
],
[
0.32673773169517517,
0.8310297131538391,
0.4415174126625061
... | {
"a": 15.395421028137207,
"b": 15.395421028137207,
"c": 34.6944465637207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CeSe2 | general_inorganic | false | null | 0.9956 | 0.54532 | -1.393808 | false | null | null |
mp-1080525 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
[
0,
0,
0.8015053272247314
],
[
0,
0.5,
0.05150531977415085
],
[
0.5,
0,
0.9484946727752686
],
[
0.5,
0.5,
0.6984946727752686
],
[
0.5,
0.5,
0.30150532722473145
],
[
0.5,
0,
0.5515053272247314
],
[
0,
0.5,
0.... | {
"a": 2.917518377304077,
"b": 2.917518377304077,
"c": 15.333540916442871,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | FeB | hard_negative | false | null | 0 | 0.0084 | -0.379547 | true | [
"metallic"
] | null |
mp-1080664 | [
"B",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
5,
5,
5,
5,
5,
5,
5,
5
] | 16 | 2 | [
[
0.5,
0.5,
0.6975666880607605
],
[
0.5,
0,
0.9475666880607605
],
[
0,
0.5,
0.052433308213949203
],
[
0,
0,
0.8024333119392395
],
[
0,
0,
0.1975666880607605
],
[
0,
0.5,
0.4475666880607605
],
[
0.5,
0,
0.5524... | {
"a": 2.900481700897217,
"b": 2.900481700897217,
"c": 15.603036880493164,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CrB | hard_negative | false | null | 0 | 0 | -0.410764 | true | [
"metallic"
] | null |
mp-1101174 | [
"N",
"W"
] | [
74,
74,
74,
74,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.302623987197876
],
[
0,
0.5,
0.447376012802124
],
[
0,
0.5,
0.05262399837374687
],
[
0,
0,
0.19737599790096283... | {
"a": 3.7927300930023193,
"b": 3.7927300930023193,
"c": 10.62999153137207,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | WN2 | hard_negative | false | null | 0 | 0.200258 | -0.264163 | true | [
"metallic"
] | null |
mp-1102064 | [
"Mg",
"Al"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0,
0.5,
0.33151400089263916
],
[
0.5,
0.5,
0.41848599910736084
],
[
0,
0.5,
0.16848599910736084
],
[
0,
0,
0.08151400089263916
],
[
0.5,
0,
0.8315140008926392
],
[
0,
0,
0.9184859991073608
],
[
0.5,
0,
0.66... | {
"a": 4.115781784057617,
"b": 4.115781784057617,
"c": 26.136634826660156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | MgAl2 | hard_negative | false | null | 0 | 0.041606 | 0.029713 | true | [
"metallic"
] | null |
mp-1102067 | [
"Sn",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0,
0.5,
0.3246895968914032
],
[
0.5,
0.5,
0.4253104031085968
],
[
0,
0.5,
0.175310418009758
],
[
0,
0,
0.074689581990242
],
[
0.5,
0,
0.8246895670890808
],
[
0,
0,
0.9253104329109192
],
[
0.5,
0,
0.67531043... | {
"a": 4.599496841430664,
"b": 4.599496841430664,
"c": 29.700958251953125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PuSn2 | hard_negative | false | null | 0 | 0 | -0.498239 | true | [
"metallic"
] | null |
mp-1102374 | [
"Pb",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 24 | 2 | [
[
0,
0.5,
0.3291440010070801
],
[
0.5,
0.5,
0.4208559989929199
],
[
0,
0.5,
0.17085599899291992
],
[
0,
0,
0.07914400100708008
],
[
0.5,
0,
0.8291440010070801
],
[
0,
0,
0.9208559989929199
],
[
0.5,
0,
0.6708... | {
"a": 4.80593204498291,
"b": 4.80593204498291,
"c": 29.986988067626953,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PuPb2 | hard_negative | false | null | 0 | 0.037501 | -0.009446 | true | [
"metallic"
] | null |
mp-1102891 | [
"Eu",
"Bi"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | 24 | 2 | [
[
0,
0,
0.5734919309616089
],
[
0.5,
0,
0.3234919607639313
],
[
0.5,
0,
0.17650803923606873
],
[
0,
0,
0.4265080392360687
],
[
0.5,
0.5,
0.07349196076393127
],
[
0,
0.5,
0.8234919309616089
],
[
0,
0.5,
0.6765... | {
"a": 4.684757232666016,
"b": 4.684757232666016,
"c": 34.21755599975586,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | EuBi2 | hard_negative | false | null | 0 | 0.01187 | -0.704205 | true | [
"metallic"
] | null |
mp-1103021 | [
"Pr",
"Pb"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 24 | 2 | [
[
0,
0.5,
0.3227555751800537
],
[
0.5,
0.5,
0.4272444248199463
],
[
0,
0.5,
0.1772444248199463
],
[
0,
0,
0.07275556772947311
],
[
0.5,
0,
0.8227555751800537
],
[
0,
0,
0.9272444248199463
],
[
0.5,
0,
0.67724... | {
"a": 4.686818599700928,
"b": 4.686818599700928,
"c": 33.22434997558594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PrPb2 | hard_negative | false | null | 0 | 0 | -0.604621 | true | [
"metallic"
] | null |
mp-1104060 | [
"H",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
[
0,
0.5,
0.9963786005973816
],
[
0,
0,
0.7463786005973816
],
[
0.5,
0,
0.0036213749554008245
],
[
0.5,
0.5,
0.7536213994026184
],
[
0.5,
0,
0.496378630399704
],
[
0.5,
0.5,
0.24637863039970398
],
[
0,
0.5,
0... | {
"a": 5.429152965545654,
"b": 5.429152965545654,
"c": 10.978322982788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Nd2H5 | hard_negative | false | null | 0 | 0.005455 | -0.692368 | true | [
"metallic"
] | null |
mp-1104579 | [
"H",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 28 | 2 | [
[
0,
0.5,
0.006209604907780886
],
[
0.5,
0.5,
0.2562096118927002
],
[
0.5,
0,
0.9937903881072998
],
[
0,
0,
0.2437903881072998
],
[
0.5,
0,
0.5062096118927002
],
[
0,
0,
0.7562096118927002
],
[
0,
0.5,
0.4937... | {
"a": 5.519565105438232,
"b": 5.519565105438232,
"c": 11.14833927154541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Ce2H5 | hard_negative | false | null | 0 | 0.011714 | -0.637213 | true | [
"metallic"
] | null |
mp-11440 | [
"Ga",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
0,
0.5,
0.8252854943275452
],
[
0,
0,
0.5752854943275452
],
[
0,
0,
0.42471450567245483
],
[
0,
0.5,
0.6747145056724548
],
[
0.5,
0,
0.32528549432754517
],
[
0.5,
0.5,
0.07528547942638397
],
[
0.5,
0.5,
0.9... | {
"a": 4.027580261230469,
"b": 4.027580261230469,
"c": 25.338510513305664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | HfGa2 | hard_negative | false | null | 0 | 0 | -0.503624 | true | [
"metallic"
] | null |
mp-11722 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.3312751352787018
],
[
0,
0,
0.08127512782812119
],
[
0,
0.5,
0.1687248796224594
],
[
0,
0,
0.9187248945236206
... | {
"a": 4.2203779220581055,
"b": 4.2203779220581055,
"c": 15.739547729492188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PrGe2 | hard_negative | false | null | 0 | 0.043676 | -0.679626 | true | [
"metallic"
] | null |
mp-1179092 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0,
0,
0.33356499671936035
],
[
0.5,
0.5,
0.16643500328063965
],
[
0.5,
0,
0.41643500328063965
],
[
0,
0.5,
0.5835649967193... | {
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"c": 7.792128086090088,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TiSi2 | hard_negative | false | null | 0 | 0.737172 | 0.199137 | true | [
"metallic"
] | null |
mp-1179275 | [
"O",
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14,
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14,
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... | 104 | 2 | [
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[
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"alpha": 90,
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} | 141 | Si4O9 | hard_negative | false | null | 0 | 0.248455 | -2.77262 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-1179447 | [
"O",
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14,
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8,
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8
] | 48 | 2 | [
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"alpha": 90,
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"gamma": 90
} | 141 | SiO2 | general_inorganic | false | null | 5.6304 | 0.023373 | -3.249458 | false | [
"oxide",
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] | null |
mp-1191536 | [
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] | 48 | 2 | [
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"c": 6.772151947021484,
"alpha": 90,
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} | 141 | EuZn11 | hard_negative | false | null | 0 | 0 | -0.197255 | true | [
"metallic"
] | null |
mp-1199143 | [
"Zn",
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30,
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... | 100 | 2 | [
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[
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"alpha": 90,
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} | 141 | Nd3Zn22 | hard_negative | false | null | 0 | 0 | -0.284179 | true | [
"metallic"
] | null |
mp-1200584 | [
"Zn",
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... | {
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"alpha": 90,
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} | 141 | La3Zn22 | hard_negative | false | null | 0 | 0 | -0.309131 | true | [
"metallic"
] | null |
mp-1200700 | [
"Zn",
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30,
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... | 100 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 141 | Pr3Zn22 | hard_negative | false | null | 0 | 0 | -0.28297 | true | [
"metallic"
] | null |
mp-1201457 | [
"Zn",
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... | 100 | 2 | [
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[
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[
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0... | {
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"c": 20.93737030029297,
"alpha": 90,
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} | 141 | Sm3Zn22 | hard_negative | false | null | 0 | 0 | -0.278352 | true | [
"metallic"
] | null |
mp-1207687 | [
"Zr",
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49,
49,
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49,
49
] | 40 | 2 | [
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[
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0.46154698729515... | {
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"c": 20.73360824584961,
"alpha": 90,
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} | 141 | Zr2In3 | hard_negative | false | null | 0.0243 | 0.315444 | -0.099213 | false | null | null |
mp-1208294 | [
"Cl",
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17
] | 24 | 2 | [
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[
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0.113... | {
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"c": 14.037553787231445,
"alpha": 90,
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"gamma": 90
} | 141 | UCl2 | general_inorganic | false | null | 0.4727 | 1.248478 | -0.716443 | false | [
"halide"
] | null |
mp-1208314 | [
"Cl",
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17,
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17,
17,
17,
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17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 141 | ThCl2 | hard_negative | false | null | 0 | 0.160436 | -1.856219 | true | [
"halide",
"metallic"
] | null |
mp-1208324 | [
"Al",
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13,
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13,
13,
13,
13,
13,
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13,
13,
13,
13
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 141 | Ti2Al3 | hard_negative | false | null | 0 | 0.324196 | -0.13823 | true | [
"metallic"
] | null |
mp-1208561 | [
"Br",
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35,
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35,
35,
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35,
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35,
35
] | 24 | 2 | [
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[
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0.111... | {
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"c": 15.893033981323242,
"alpha": 90,
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"gamma": 90
} | 141 | ThBr2 | general_inorganic | false | null | 0.5993 | 1.193984 | -0.615354 | false | [
"halide"
] | null |
mp-1209274 | [
"Rb",
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37,
75,
75,
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] | 16 | 2 | [
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[
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0.75,... | {
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"alpha": 90,
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"gamma": 90
} | 141 | RbRe | hard_negative | false | null | 0 | 2.453928 | 2.453928 | true | [
"metallic"
] | null |
mp-1209992 | [
"P",
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[
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0.17822... | {
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"alpha": 90,
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} | 141 | NbP2 | hard_negative | false | null | 0 | 1.038244 | 0.363723 | true | [
"metallic"
] | null |
mp-1210739 | [
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] | 40 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 141 | Mg2Al3 | hard_negative | false | null | 0 | 0.117232 | 0.106014 | true | [
"metallic"
] | null |
mp-1210741 | [
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] | 40 | 2 | [
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... | {
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"alpha": 90,
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} | 141 | Pu2Sn3 | hard_negative | false | null | 0 | 0.239666 | -0.285201 | true | [
"metallic"
] | null |
mp-1211218 | [
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... | 60 | 2 | [
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[
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0.2203260064125061,
0.9574844837188721
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[
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0.5,
0.7074844837188721
],
[
0,
0.7796739935874939,
0.7925155162811279
],
[
0,
0.2203260064125061,
0.7925155162811279
... | {
"a": 8.966595649719238,
"b": 8.966595649719238,
"c": 20.313264846801758,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Sr4Zn11 | hard_negative | false | null | 0 | 0.266858 | 0.03207 | true | [
"metallic"
] | null |
mp-1213180 | [
"Zn",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 60 | 2 | [
[
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0,
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[
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0,
0.5265370011329651
],
[
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],
[
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0,
0.7234629988670349
],
[
0.3474139869213104,
0,
0.7234629988670349
],
... | {
"a": 14.542938232421875,
"b": 14.542938232421875,
"c": 6.365386962890625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Nd4Zn11 | hard_negative | false | null | 0 | 0.476584 | 0.126233 | true | [
"metallic"
] | null |
mp-1213922 | [
"O",
"Cl"
] | [
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32 | 2 | [
[
0,
0.06652899831533432,
0.1958570033311844
],
[
0.5,
0.4334709942340851,
0.6958569884300232
],
[
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],
[
0,
0.5665289759635925,
0.05414300039410591
],
[
0,
0.4334709942340851,
0.05414300039410591
... | {
"a": 15.046921730041504,
"b": 15.046921730041504,
"c": 16.287410736083984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ClO | general_inorganic | false | null | 1.6924 | 0.216283 | -0.04837 | false | [
"oxide",
"halide"
] | null |
mp-1214857 | [
"Cl",
"Au"
] | [
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
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0,
0.75
],
[
0,
0.2690480053424835,
0.2463179975748062
],
[
0,
0.7309520244598389,
0.2463179975748062
],
[
0.7309520244598389,
0.5,
0.4963180124759674
... | {
"a": 9.95681381225586,
"b": 9.95681381225586,
"c": 17.037311553955078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | AuCl4 | hard_negative | false | null | 0.0019 | 0.040175 | -0.218402 | false | [
"halide"
] | null |
mp-1217320 | [
"As",
"Te"
] | [
52,
52,
52,
52,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0.25,
0.375
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[
0.5,
0.25,
0.875
],
[
0.75,
0,
0.625
],
[
0.75,
0.5,
0.125
],
[
0.5,
0.75,
0.875
],
... | {
"a": 7.112907886505127,
"b": 7.112907886505127,
"c": 5.8810319900512695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TeAs2 | hard_negative | false | null | 0 | 0.214848 | 0.21401 | true | [
"metallic"
] | null |
mp-1219477 | [
"Sb",
"Te"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
52,
52,
52,
52
] | 12 | 2 | [
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
... | {
"a": 7.927998065948486,
"b": 7.927998065948486,
"c": 6.142181873321533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Sb2Te | hard_negative | false | null | 0 | 0.093996 | -0.126527 | true | [
"metallic"
] | null |
mp-1220020 | [
"P",
"Se"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
34,
34,
34,
34
] | 12 | 2 | [
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
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[
0,
0.25,
0.875
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[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
... | {
"a": 6.504327774047852,
"b": 6.504327774047852,
"c": 5.122014045715332,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | P2Se | hard_negative | false | null | 0 | 0.360597 | 0.30028 | true | [
"metallic"
] | null |
mp-1220021 | [
"P",
"S"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16
] | 12 | 2 | [
[
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0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
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0.5,
0.625
],
[
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0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
... | {
"a": 6.430349826812744,
"b": 6.430349826812744,
"c": 4.713632106781006,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | P2S | hard_negative | false | null | 0 | 0.358384 | 0.238296 | true | [
"sulfide",
"metallic"
] | null |
mp-1221594 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
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0,
0.15513800084590912
],
[
0,
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0.4051379859447479
],
[
0,
0.22915300726890564,
0.4051379859447479... | {
"a": 5.748054027557373,
"b": 5.748054027557373,
"c": 9.91401195526123,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | MnO4 | hard_negative | false | null | 0 | 0.520199 | -0.573318 | true | [
"oxide",
"metallic"
] | null |
mp-1228819 | [
"S",
"As"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
16,
16,
16,
16
] | 12 | 2 | [
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
],
[
0.25,
0.5,
0.625
],
[
0.75,
0.5,
0.625
],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
... | {
"a": 7.012959957122803,
"b": 7.012959957122803,
"c": 4.971837997436523,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | As2S | hard_negative | false | null | 0 | 0.152379 | 0.045992 | true | [
"sulfide",
"metallic"
] | null |
mp-1228838 | [
"As",
"Se"
] | [
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34
] | 12 | 2 | [
[
0.75,
0,
0.125
],
[
0.25,
0,
0.125
],
[
0,
0.75,
0.875
],
[
0,
0.25,
0.875
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[
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[
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],
[
0.5,
0.25,
0.375
],
[
0.5,
0.75,
0.375
],
[
0,
0,
... | {
"a": 7.058835983276367,
"b": 7.058835983276367,
"c": 5.3071417808532715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | As2Se | hard_negative | false | null | 0 | 0.134924 | 0.055263 | true | [
"metallic"
] | null |
mp-12597 | [
"P",
"Ta"
] | [
73,
73,
73,
73,
15,
15,
15,
15
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
]
] | {
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"b": 3.5055019855499268,
"c": 10.441346168518066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TaP | hard_negative | false | null | 0 | 0.685336 | -0.31023 | true | [
"metallic"
] | null |
mp-1271940 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.25,
0,
0.375
],
[
0.25,
0.5,
0.875
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
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0.125
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[
0,
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],
[
0.75,
0.5,
0.875
],
[
0.75,
0,
0.375
],
[
0,
0,
0
]... | {
"a": 6.058984279632568,
"b": 6.058984279632568,
"c": 7.995131015777588,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Co3O4 | hard_negative | false | null | 0 | 0.089898 | -1.20044 | true | [
"oxide",
"metallic"
] | null |
mp-12750 | [
"Ge",
"Sm"
] | [
62,
62,
62,
62,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0,
0.329026997089386
],
[
0.5,
0.5,
0.07902699708938599
],
[
0.5,
0,
0.170973002910614
],
[
0,
0,
0.420973002910614
... | {
"a": 4.088895797729492,
"b": 4.088895797729492,
"c": 16.399335861206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SmGe2 | hard_negative | false | null | 0 | 0.078375 | -0.582718 | true | [
"metallic"
] | null |
mp-12769 | [
"Si",
"Y"
] | [
39,
39,
39,
39,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.8329675197601318
],
[
0,
0,
0.9170324802398682
],
[
0.5,
0,
0.6670324802398682
],
[
0,
0,
0.08296751230955124
... | {
"a": 3.9687814712524414,
"b": 3.9687814712524414,
"c": 14.629801750183105,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | YSi2 | hard_negative | false | null | 0 | 0.038531 | -0.560288 | true | [
"metallic"
] | null |
mp-12770 | [
"Si",
"Dy"
] | [
66,
66,
66,
66,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
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],
[
0.5,
0.5,
0.08142266422510147
],
[
0.5,
0,
0.3314226567745209
],
[
0,
0,
0.41857734322547... | {
"a": 3.90626859664917,
"b": 3.90626859664917,
"c": 14.962250709533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | DySi2 | hard_negative | false | null | 0 | 0.08255 | -0.564634 | true | [
"metallic"
] | null |
mp-1278937 | [
"O",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.125
],
[
0.5,
0.25,
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],
[
0.75,
0,
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],
[
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],
[
0,
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],
[
0,
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],
[
0.25,
0.5,
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],
[
0.75,
0.5,
0.875
],
[
0.5,
0.724... | {
"a": 5.583576679229736,
"b": 5.583576679229736,
"c": 8.146374702453613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CoO2 | general_inorganic | false | null | 0.9448 | 0.057328 | -1.015104 | false | [
"oxide"
] | null |
mp-13444 | [
"Li",
"Sn"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0.5,
0.5,
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],
[
0,
0.5,
0.9125444293022156
],
[
0.5,
0,
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],
[
0,
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],
[
0.5,
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],
[
0.5,
0.5,
0
],
[
0,
0,
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],
[
0.5... | {
"a": 4.428230285644531,
"b": 4.428230285644531,
"c": 25.667999267578125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LiSn | hard_negative | true | 12 | 0 | 0.000181 | -0.325686 | true | [
"li",
"metallic"
] | null |
mp-1365799 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
0.5,
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],
[
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0.25
],
[
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0.25
],
[
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0.25
],
[
0.4207800030708313,
0.5792199969291687,
... | {
"a": 17.748991012573242,
"b": 17.748991012573242,
"c": 17.721464157104492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SiO2 | general_inorganic | false | null | 5.793 | 0.204473 | -3.068358 | false | [
"oxide",
"silicate"
] | null |
mp-13955 | [
"Si",
"Sm"
] | [
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
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],
[
0,
0,
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],
[
0,
0.5,
0.16385039687156677
],
[
0,
0,
0.9138503670692444
... | {
"a": 4.252810001373291,
"b": 4.252810001373291,
"c": 13.401339530944824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SmSi2 | hard_negative | false | null | 0 | 0.036249 | -0.624726 | true | [
"metallic"
] | null |
mp-1478 | [
"O",
"Cu"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.75,
0.5,
0.875
],
[
0.5,
0.75,
0.125
],
[
0.25,
0.5,
0.875
],
[
0.5,
0.25,
0.125
],
[
0,
0.25,
0.125
],
[
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0,
0.875
],
[
0.75,
0,
0.875
],
[
0,
0.75,
0.125
],
[
0.25,
0,
... | {
"a": 5.790590286254883,
"b": 5.790590286254883,
"c": 9.892335891723633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Cu4O3 | hard_negative | false | null | 0 | 0.007516 | -0.807441 | true | [
"oxide",
"metallic"
] | null |
mp-1727 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
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[
0,
0,
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],
[
0,
0.5,
0.16649200022220612
],
[
0,
0,
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... | {
"a": 4.437861442565918,
"b": 4.437861442565918,
"c": 13.86120319366455,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SrSi2 | hard_negative | false | null | 0 | 0.012737 | -0.394981 | true | [
"metallic"
] | null |
mp-18026 | [
"Zn",
"Sr"
] | [
38,
38,
38,
38,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
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30,
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30,
30,
30,
30,
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30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48 | 2 | [
[
0,
0,
0.5
],
[
0.5,
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0.75
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[
0.5,
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0
],
[
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[
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[
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0.9440250396728516
],
[
0.5,
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... | {
"a": 10.593490600585938,
"b": 10.593490600585938,
"c": 6.812961101531982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SrZn11 | hard_negative | false | null | 0 | 0.011866 | -0.195248 | true | [
"metallic"
] | null |
mp-18567 | [
"Ca",
"Zn"
] | [
20,
20,
20,
20,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 48 | 2 | [
[
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0,
0.75
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[
0,
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[
0,
0.5,
0.25
],
[
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0.5,
0
],
[
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],
[
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0.6218245625495911,
0.3035905361175537
],
[
0.206037670373916... | {
"a": 10.515351295471191,
"b": 10.515351295471191,
"c": 6.737052917480469,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CaZn11 | hard_negative | false | null | 0 | 0 | -0.164965 | true | [
"metallic"
] | null |
mp-18759 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0,
0.5,
0.25
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[
0.5,
0.5,
0.5
],
[
0.25,
0,
0.375
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[
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],
[
0,
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],
[
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],
[
0.5,
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0.75
],
[
0,
0,
0
],
[
0.75,
0.5,
0.875
],
[
... | {
"a": 5.747147083282471,
"b": 5.747147083282471,
"c": 9.416669845581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Mn3O4 | general_inorganic | false | null | 0.8135 | 0 | -2.050409 | false | [
"oxide"
] | null |
mp-1890 | [
"B",
"Mo"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42,
42,
42
] | 16 | 2 | [
[
0.5,
0,
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],
[
0,
0,
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],
[
0.5,
0.5,
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],
[
0,
0.5,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
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],
[
0,
0,
0.1... | {
"a": 3.1162359714508057,
"b": 3.1162359714508057,
"c": 16.98923110961914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | BMo | hard_negative | false | null | 0 | 0 | -0.523963 | true | [
"metallic"
] | null |
mp-1898 | [
"Si",
"Ce"
] | [
58,
58,
58,
58,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0,
0.5
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[
0,
0.5,
0.75
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[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
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[
0.5,
0,
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],
[
0.5,
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.415846437215... | {
"a": 4.179932594299316,
"b": 4.179932594299316,
"c": 13.984848022460938,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CeSi2 | hard_negative | false | null | 0 | 0 | -0.67781 | true | [
"metallic"
] | null |
mp-1974638 | [
"Mn",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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72,
72,
25,
25,
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 48 | 2 | [
[
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0.25
],
[
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0.25
],
[
0.5,
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],
[
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],
[
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0.25
],
[
0.192609727382... | {
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"b": 8.457497596740723,
"c": 11.548135757446289,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | HfMn | hard_negative | false | null | 0 | 0 | -0.155612 | true | [
"metallic"
] | null |
mp-19761 | [
"Ge",
"La"
] | [
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0,
0.5,
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],
[
0,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
0.4178760051727295... | {
"a": 4.32098388671875,
"b": 4.32098388671875,
"c": 15.6810941696167,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LaGe2 | hard_negative | false | null | 0 | 0.005902 | -0.759551 | true | [
"metallic"
] | null |
mp-2062 | [
"Si",
"La"
] | [
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
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[
0,
0.5,
0.75
],
[
0,
0.5,
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],
[
0,
0,
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],
[
0,
0.5,
0.16423268616199493
],
[
0,
0,
0.9142326712608337
... | {
"a": 4.388343334197998,
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"c": 13.61016845703125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LaSi2 | hard_negative | false | null | 0 | 0 | -0.708237 | true | [
"metallic"
] | null |
mp-2067 | [
"Ga",
"Th"
] | [
90,
90,
90,
90,
31,
31,
31,
31,
31,
31,
31,
31
] | 12 | 2 | [
[
0,
0,
0.5
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[
0,
0.5,
0.75
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[
0.5,
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0
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[
0.5,
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[
0.5,
0,
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],
[
0.5,
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],
[
0.5,
0,
0.6667723655700684
],
[
0.5,
0.5,
0.416772335767... | {
"a": 4.263976573944092,
"b": 4.263976573944092,
"c": 14.636791229248047,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThGa2 | hard_negative | false | null | 0 | 0 | -0.744963 | true | [
"metallic"
] | null |
mp-20800 | [
"Zr",
"In"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 24 | 2 | [
[
0.5,
0,
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],
[
0.5,
0.5,
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],
[
0.5,
0.5,
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],
[
0.5,
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],
[
0,
0.5,
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],
[
0,
0,
0.5770813822746277
],
[
0,
0,
0.42... | {
"a": 4.411190032958984,
"b": 4.411190032958984,
"c": 27.367483139038086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ZrIn2 | hard_negative | false | null | 0 | 0 | -0.398326 | true | [
"metallic"
] | null |
mp-21055 | [
"Ge",
"Ce"
] | [
58,
58,
58,
58,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.75
],
[
0,
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0.5
],
[
0,
0.5,
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],
[
0.5,
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],
[
0,
0.5,
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],
[
0,
0,
0.0803219974040985... | {
"a": 4.150847911834717,
"b": 4.150847911834717,
"c": 15.852766036987305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CeGe2 | hard_negative | false | null | 0 | 0.037516 | -0.573138 | true | [
"metallic"
] | null |
mp-21105 | [
"Si",
"Pu"
] | [
94,
94,
94,
94,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
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],
[
0,
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],
[
0,
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],
[
0,
0.5,
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],
[
0.5,
0.5,
0.4171398580074... | {
"a": 4.0286359786987305,
"b": 4.0286359786987305,
"c": 13.915102005004883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PuSi2 | hard_negative | false | null | 0 | 0.007075 | -0.575235 | true | [
"metallic"
] | null |
mp-21192 | [
"Si",
"Gd"
] | [
64,
64,
64,
64,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
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[
0,
0.5,
0.75
],
[
0,
0.5,
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],
[
0,
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],
[
0,
0.5,
0.16700752079486847
],
[
0,
0,
0.9170075058937073
... | {
"a": 4.048348903656006,
"b": 4.048348903656006,
"c": 14.228511810302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | GdSi2 | hard_negative | false | null | 0 | 0 | -0.544629 | true | [
"metallic"
] | null |
mp-2129 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
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],
[
0.5,
0,
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],
[
0.5,
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],
[
0.5,
0,
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],
[
0.5,
0.5,
0.420284211635... | {
"a": 4.130654335021973,
"b": 4.130654335021973,
"c": 16.146549224853516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NdGe2 | hard_negative | false | null | 0 | 0.061139 | -0.669946 | true | [
"metallic"
] | null |
mp-21298 | [
"Si",
"Np"
] | [
93,
93,
93,
93,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
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],
[
0,
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],
[
0,
0.5,
0.16783857345581055
],
[
0,
0,
0.9178385734558105
... | {
"a": 3.955456495285034,
"b": 3.955456495285034,
"c": 14.257783889770508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NpSi2 | hard_negative | false | null | 0 | 0 | -0.483951 | true | [
"metallic"
] | null |
mp-22216 | [
"S",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
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49,
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49,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0,
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],
[
0,
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],
[
0.5,
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],
[
0,
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],
[
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],
[
0,
0.23148629069328308,
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... | {
"a": 7.679996967315674,
"b": 7.679996967315674,
"c": 32.61953353881836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | In2S3 | general_inorganic | false | null | 0.8856 | 0 | -0.743552 | false | [
"sulfide"
] | null |
mp-23160 | [
"Br",
"Th"
] | [
90,
90,
90,
90,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
[
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[
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[
0,
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],
[
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[
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],
[
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],
[
0,
0.3135598599910736,
0.0739498510956764... | {
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"b": 8.989801406860352,
"c": 8.114623069763184,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThBr4 | general_inorganic | false | null | 2.6793 | 0.009874 | -2.161331 | false | [
"halide"
] | null |
mp-23161 | [
"Cl",
"Np"
] | [
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
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[
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[
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],
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[
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],
[
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],
[
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0.5,
0.814594984054... | {
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"beta": 90,
"gamma": 90
} | 141 | NpCl4 | hard_negative | false | null | 0 | 0.008484 | -2.046392 | true | [
"halide",
"metallic"
] | null |
mp-23215 | [
"Cl",
"Th"
] | [
90,
90,
90,
90,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
0.5,
0.75
],
[
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0.5,
0.5
],
[
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0,
0.25
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[
0,
0,
0
],
[
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[
0,
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0.6766811013221741
],
[
0.5,
0.8130158185958862,
0.573318898677825... | {
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"b": 8.533637046813965,
"c": 7.603226661682129,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThCl4 | general_inorganic | false | null | 3.6672 | 0.010387 | -2.409598 | false | [
"halide"
] | null |
mp-23235 | [
"Cl",
"U"
] | [
92,
92,
92,
92,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0,
0.5,
0.75
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[
0.5,
0.5,
0.5
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[
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0,
0.25
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[
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0
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[
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[
0,
0.19025741517543793,
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],
[
0.5,
0.8097425699234009,
0.571531951427459... | {
"a": 8.343299865722656,
"b": 8.343299865722656,
"c": 7.636509895324707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | UCl4 | hard_negative | false | null | 0 | 0 | -2.07463 | true | [
"halide",
"metallic"
] | null |
mp-2398 | [
"Sc",
"Sn"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 24 | 2 | [
[
0.5,
0,
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[
0,
0,
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[
0.5,
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[
0,
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[
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[
0.5,
0.5,
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[
0,
0,
0.6... | {
"a": 4.252830505371094,
"b": 4.252830505371094,
"c": 31.228116989135742,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ScSn2 | hard_negative | false | null | 0 | 0 | -0.473809 | true | [
"metallic"
] | null |
mp-25332 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
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0
],
[
0,
0.5,
0.25
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[
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[
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[
0,
0.5,
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[
0,
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[
0.5,
0.5,
0.2922999858856201
],
[
0,
0.5,
0.457700014114379... | {
"a": 3.860879898071289,
"b": 3.860879898071289,
"c": 9.260851860046387,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | FeO2 | hard_negative | false | null | 0 | 0.167153 | -1.255423 | true | [
"oxide",
"metallic"
] | null |
mp-2611 | [
"Ge",
"Ba"
] | [
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
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0,
0
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[
0,
0.5,
0.25
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[
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0.5,
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[
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[
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[
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[
0.5,
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],
[
0.5,
0.5,
0.917107105... | {
"a": 4.806955814361572,
"b": 4.806955814361572,
"c": 14.753191947937012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | BaGe2 | hard_negative | false | null | 0 | 0.049685 | -0.480572 | true | [
"metallic"
] | null |
mp-27191 | [
"S",
"Zr"
] | [
40,
40,
40,
40,
40,
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40,
40,
40,
40,
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
... | 88 | 2 | [
[
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[
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[
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0.32372748851776123... | {
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"c": 19.391475677490234,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Zr9S2 | hard_negative | false | null | 0 | 0 | -0.700928 | true | [
"sulfide",
"metallic"
] | null |
mp-27474 | [
"Br",
"Pa"
] | [
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91,
91,
91,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20 | 2 | [
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[
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[
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],
[
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0,
0.3230824470520019... | {
"a": 8.881763458251953,
"b": 8.881763458251953,
"c": 8.121817588806152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PaBr4 | general_inorganic | false | null | 0.1822 | 0 | -1.857754 | false | [
"halide"
] | null |
mp-27760 | [
"Si",
"Pr"
] | [
59,
59,
59,
59,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
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0
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[
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[
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[
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[
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[
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[
0.5,
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],
[
0.5,
0.5,
0.91398185491... | {
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"b": 4.332997798919678,
"c": 13.536736488342285,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PrSi2 | hard_negative | false | null | 0 | 0 | -0.550638 | true | [
"metallic"
] | null |
mp-27953 | [
"N",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.5,
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[
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0,
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[
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[
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[
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],
[
0.5,
0.5,
0.736964225769043
],
[
0,
0.5,
0.01... | {
"a": 4.255568504333496,
"b": 4.255568504333496,
"c": 7.950181007385254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Mo2N | hard_negative | false | null | 0 | 0.004064 | -0.360083 | true | [
"metallic"
] | null |
mp-27954 | [
"N",
"Cu"
] | [
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29,
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7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
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[
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[
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[
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[
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[
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],
[
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],
[
0,
0.29395... | {
"a": 9.318041801452637,
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"c": 5.8000898361206055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CuN3 | general_inorganic | false | null | 1.6279 | 0.293795 | 0.293795 | false | null | null |
mp-2831205 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12 | 2 | [
[
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0.125
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[
0,
0.75,
0.875
],
[
0.25,
0,
0.125
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[
0,
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],
[
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[
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],
[
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0.5,
0.625
],
[
0.5,
0.75,
0.375
],
[
0.5,
0,
... | {
"a": 7.006232261657715,
"b": 7.006232261657715,
"c": 3.805692195892334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Cu2S | hard_negative | false | null | 0 | 0.095502 | -0.116573 | true | [
"sulfide",
"metallic"
] | null |
mp-2844 | [
"Si",
"Th"
] | [
90,
90,
90,
90,
14,
14,
14,
14,
14,
14,
14,
14
] | 12 | 2 | [
[
0,
0.5,
0.75
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[
0,
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0.5
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[
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0,
0.25
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[
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0
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[
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],
[
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[
0.5,
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],
[
0.5,
0,
0.833514273166... | {
"a": 4.138129234313965,
"b": 4.138129234313965,
"c": 14.375309944152832,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThSi2 | hard_negative | false | null | 0 | 0.018353 | -0.611516 | true | [
"metallic"
] | null |
mp-28893 | [
"B",
"Re"
] | [
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75,
75,
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75,
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75,
75,
75,
75,
75,
75,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 32 | 2 | [
[
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0,
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[
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[
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[
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],
[
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],
... | {
"a": 10.221353530883789,
"b": 10.221353530883789,
"c": 4.251783847808838,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ReB | hard_negative | false | null | 0 | 0.350858 | -0.003503 | true | [
"metallic"
] | null |
mp-294 | [
"O",
"U"
] | [
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92,
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92,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 64 | 2 | [
[
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[
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[
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[
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[
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],
[
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... | {
"a": 6.978658199310303,
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"c": 20.206167221069336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | UO3 | general_inorganic | false | null | 1.8855 | 0.082194 | -3.529985 | false | [
"oxide"
] | null |
mp-29537 | [
"O",
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] | [
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
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] | 24 | 2 | [
[
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[
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[
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],
[
0,
0.31309646368026733,
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... | {
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"c": 9.132468223571777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Cl2O | general_inorganic | false | null | 1.0529 | 0.179914 | 0.003479 | false | [
"oxide",
"halide"
] | null |
mp-30065 | [
"O",
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] | [
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23,
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... | 116 | 2 | [
[
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],
[
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],
[
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],
... | {
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"c": 8.076217651367188,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | V13O16 | hard_negative | false | null | 0 | 0.676621 | -1.653997 | true | [
"oxide",
"metallic"
] | null |
mp-30682 | [
"Ga",
"Zr"
] | [
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40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
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] | 16 | 2 | [
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[
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[
0,
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0.30... | {
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"c": 20.486324310302734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ZrGa | hard_negative | false | null | 0 | 0 | -0.73012 | true | [
"metallic"
] | null |
mp-30802 | [
"Zn",
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] | [
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] | 48 | 2 | [
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[
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[
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[
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0.... | {
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"c": 6.754080772399902,
"alpha": 90,
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"gamma": 90
} | 141 | NdZn11 | hard_negative | false | null | 0 | 0 | -0.218186 | true | [
"metallic"
] | null |
mp-31216 | [
"Cd",
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] | [
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] | 48 | 2 | [
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[
0.8786728382110596,
0.7946605682373047,
0.6978375911712646
],
[
0.5,
0,
0... | {
"a": 12.077338218688965,
"b": 12.077338218688965,
"c": 7.775574207305908,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | BaCd11 | hard_negative | false | null | 0 | 0 | -0.126081 | true | [
"metallic"
] | null |
mp-32780 | [
"Cl",
"Au"
] | [
79,
79,
79,
79,
79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17
] | 16 | 2 | [
[
0.75,
0,
0.875
],
[
0,
0.75,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0,
0.875
],
[
0.25,
0.5,
0.375
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0.5,
0.375
],
[
0,
0,
... | {
"a": 6.903718948364258,
"b": 6.903718948364258,
"c": 8.640829086303711,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | AuCl | general_inorganic | false | null | 1.6744 | 0 | -0.264202 | false | [
"halide"
] | null |
mp-33104 | [
"O",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0.2346930056810379
],
[
0,
0,
0.2653070092201233
],
[
0.5,
0,
0.015306999906897545
],
[
0.5,
0,
0.4846929907798767
],
[
0,
0,
0.7346929907798767
],
[
0.5,
0.5,
0.7653070092201233
],
[
0,
0.5,
0.51... | {
"a": 4.909249782562256,
"b": 4.909249782562256,
"c": 10.944685935974121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Sm2O | hard_negative | false | null | 0 | 0.071468 | -2.074061 | true | [
"oxide",
"metallic"
] | null |
mp-33234 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.2264299988746643
],
[
0,
0,
0.2735700011253357
],
[
0.5,
0,
0.023569999262690544
],
[
0.5,
0,
0.47642999887466... | {
"a": 5.563047885894775,
"b": 5.563047885894775,
"c": 11.114842414855957,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | RbO2 | hard_negative | false | null | 0 | 1.035093 | 0.062833 | true | [
"oxide",
"metallic"
] | null |
mp-390 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.4571521282196045
],
[
0.5,
0.5,
0.7071521282196045
],
[
0.5,
0,
0.5428478717803955
],
[
0,
0,
0.7928478717803955... | {
"a": 3.7825396060943604,
"b": 3.7825396060943604,
"c": 9.615021705627441,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TiO2 | general_inorganic | false | null | 2.0586 | 0 | -3.508055 | false | [
"oxide"
] | null |
mp-555521 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 192 | 2 | [
[
0.5,
0.34677401185035706,
0.3405419886112213
],
[
0.5,
0.6532260179519653,
0.3405419886112213
],
[
0.75,
0.7816479802131653,
0.375
],
[
0.25,
0.7816479802131653,
0.375
],
[
0.15322600305080414,
0.5,
0.09054200351238251
],
[
0.5,
... | {
"a": 10.392720222473145,
"b": 10.392720222473145,
"c": 34.79730224609375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SiO2 | general_inorganic | false | null | 5.5867 | 0.015517 | -3.257314 | false | [
"oxide",
"silicate"
] | null |
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