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-570437 | [
"Cd",
"I"
] | [
48,
48,
48,
53,
53,
53,
53,
53,
53
] | 9 | 2 | [
[
0,
0,
0.0827646404504776
],
[
0.3333333432674408,
0.6666666865348816,
0.41684597730636597
],
[
0.3333333432674408,
0.6666666865348816,
0.7502748370170593
],
[
0,
0,
0.6700958013534546
],
[
0.6666666865348816,
0.3333333432674408,
0.8306463... | {
"a": 4.285132884979248,
"b": 4.285132884979248,
"c": 21.484153747558594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3382 | 0 | -0.827084 | false | [
"halide"
] | null |
mp-570448 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 39 | 2 | [
[
0,
0,
0.8653249740600586
],
[
0,
0,
0.7116389870643616
],
[
0.3333333432674408,
0.6666666865348816,
0.32700398564338684
],
[
0,
0,
0.09598899632692337
],
[
0.3333333432674408,
0.6666666865348816,
0.9423760175704956
],
[
0.33333334... | {
"a": 4.336806774139404,
"b": 4.336806774139404,
"c": 99.95118713378906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.395 | 0.000475 | -0.826608 | false | [
"halide"
] | null |
mp-570472 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 15 | 2 | [
[
0,
0,
0.45036399364471436
],
[
0.3333333432674408,
0.6666666865348816,
0.6499305367469788
],
[
0,
0,
0.04998091980814934
],
[
0.3333333432674408,
0.6666666865348816,
0.8496760129928589
],
[
0.3333333432674408,
0.6666666865348816,
0.249941... | {
"a": 4.28674840927124,
"b": 4.28674840927124,
"c": 35.91525650024414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.2334 | 0.00014 | -0.826943 | false | [
"halide"
] | null |
mp-570613 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 18 | 2 | [
[
0,
0,
0.04169093072414398
],
[
0,
0,
0.3750176727771759
],
[
0.3333333432674408,
0.6666666865348816,
0.7083220481872559
],
[
0,
0,
0.5416960120201111
],
[
0.3333333432674408,
0.6666666865348816,
0.2083752155303955
],
[
0.333333343... | {
"a": 4.293374538421631,
"b": 4.293374538421631,
"c": 43.34447479248047,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 1.9111 | 0.000167 | -0.826916 | false | [
"halide"
] | null |
mp-570791 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 38 | 2 | [
[
0,
0,
0.7368632555007935
],
[
0,
0,
0.9473604559898376
],
[
0,
0,
0.15790782868862152
],
[
0.6666666865348816,
0.3333333432674408,
0.6842151284217834
],
[
0.3333333432674408,
0.6666666865348816,
0.7894144654273987
],
[
0.666666686... | {
"a": 3.0762298107147217,
"b": 3.0762298107147217,
"c": 47.82365036010742,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SiC | general_inorganic | false | null | 1.9695 | 0.000121 | -0.305826 | false | null | null |
mp-570985 | [
"C",
"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,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 54 | 2 | [
[
0,
0,
0.2222224622964859
],
[
0.6666666865348816,
0.3333333432674408,
0.9629397988319397
],
[
0.6666666865348816,
0.3333333432674408,
0.4073680341243744
],
[
0.3333333432674408,
0.6666666865348816,
0.2962570786476135
],
[
0.3333333432674408,
... | {
"a": 3.0765092372894287,
"b": 3.0765092372894287,
"c": 67.94943237304688,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SiC | general_inorganic | false | null | 1.9424 | 0.00005 | -0.305896 | false | null | null |
mp-571037 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 21 | 2 | [
[
0,
0,
0.1783207207918167
],
[
0,
0,
0.7500393390655518
],
[
0,
0,
0.8928458094596863
],
[
0.6666666865348816,
0.3333333432674408,
0.32174232602119446
],
[
0,
0,
0.4644661545753479
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.288600921630859,
"b": 4.288600921630859,
"c": 50.008941650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3506 | 0.000207 | -0.826877 | false | [
"halide"
] | null |
mp-571286 | [
"C",
"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,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
... | 72 | 2 | [
[
0,
0,
0.1666623204946518
],
[
0.6666666865348816,
0.3333333432674408,
0.6111057996749878
],
[
0.3333333432674408,
0.6666666865348816,
0.9166406989097595
],
[
0,
0,
0.41666892170906067
],
[
0.3333333432674408,
0.6666666865348816,
0.3611247... | {
"a": 3.074078321456909,
"b": 3.074078321456909,
"c": 90.52691650390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SiC | general_inorganic | false | null | 1.8371 | 0.000283 | -0.305663 | false | null | null |
mp-571298 | [
"C",
"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,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,... | 78 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.17945685982704163
],
[
0,
0,
0.7948587536811829
],
[
0.3333333432674408,
0.6666666865348816,
0.6153671145439148
],
[
0.6666666865348816,
0.3333333432674408,
0.4615544080734253
],
[
0.3333333432674408,
... | {
"a": 3.0736122131347656,
"b": 3.0736122131347656,
"c": 98.10372161865234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SiC | general_inorganic | false | null | 1.6356 | 0.000432 | -0.305514 | false | null | null |
mp-571538 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 30 | 2 | [
[
0,
0,
0.22512474656105042
],
[
0.6666666865348816,
0.3333333432674408,
0.9251191020011902
],
[
0,
0,
0.02514589950442314
],
[
0.3333333432674408,
0.6666666865348816,
0.824617326259613
],
[
0,
0,
0.4251224100589752
],
[
0.666666686... | {
"a": 4.287107944488525,
"b": 4.287107944488525,
"c": 71.53228759765625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3738 | 0.000141 | -0.826943 | false | [
"halide"
] | null |
mp-571593 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6876264214515686
],
[
0.6666666865348816,
0.3333333432674408,
0.02104276977479458
],
[
0.6666666865348816,
0.3333333432674408,
0.7706652283668518
],
[
0.3333333432674408,
0.6666666865348816,
0.27066707611083984
... | {
"a": 4.287932872772217,
"b": 4.287932872772217,
"c": 87.36331939697266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3733 | 0.000233 | -0.826851 | false | [
"halide"
] | null |
mp-580202 | [
"I",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 30 | 2 | [
[
0,
0,
0.8268129825592041
],
[
0.3333333432674408,
0.6666666865348816,
0.3267729878425598
],
[
0.3333333432674408,
0.6666666865348816,
0.5267490148544312
],
[
0.3333333432674408,
0.6666666865348816,
0.12651799619197845
],
[
0,
0,
0.9266330... | {
"a": 4.668789386749268,
"b": 4.668789386749268,
"c": 75.0817642211914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | PbI2 | general_inorganic | false | null | 2.3943 | 0.001932 | -0.919935 | false | [
"halide"
] | null |
mp-581405 | [
"S",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0,
0,
0.27500399947166443
],
[
0,
0,
0.825003981590271
],
[
0.6666666865348816,
0.3333333432674408,
0.44999998807907104
],
[
0.3333333432674408,
0.6666666865348816,
0.32499900460243225
],
[
0.3333333432674408,
0.6666666865348816,
0.174998... | {
"a": 3.853269338607788,
"b": 3.853269338607788,
"c": 125.91018676757812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | ZnS | general_inorganic | false | null | 1.8885 | 0.000765 | -0.961934 | false | [
"sulfide"
] | null |
mp-581425 | [
"S",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 72 | 2 | [
[
0,
0,
0.16666699945926666
],
[
0.3333333432674408,
0.6666666865348816,
0.11111000180244446
],
[
0.3333333432674408,
0.6666666865348816,
0.9166759848594666
],
[
0.6666666865348816,
0.3333333432674408,
0.5555570125579834
],
[
0,
0,
0.416667... | {
"a": 3.853454828262329,
"b": 3.853454828262329,
"c": 113.26671600341797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | ZnS | general_inorganic | false | null | 2.0184 | 0.000669 | -0.962029 | false | [
"sulfide"
] | null |
mp-582034 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 42 | 2 | [
[
0,
0,
0.4761926829814911
],
[
0,
0,
0.19047419726848602
],
[
0.6666666865348816,
0.3333333432674408,
0.6190662980079651
],
[
0,
0,
0.09519542008638382
],
[
0.6666666865348816,
0.3333333432674408,
0.7618832588195801
],
[
0,
0,
... | {
"a": 3.076998472213745,
"b": 3.076998472213745,
"c": 52.835113525390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SiC | general_inorganic | false | null | 1.6891 | 0.000028 | -0.305918 | false | null | null |
mp-582042 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 45 | 2 | [
[
0,
0,
0.016738999634981155
],
[
0.3333333432674408,
0.6666666865348816,
0.4831080138683319
],
[
0.3333333432674408,
0.6666666865348816,
0.9501039981842041
],
[
0,
0,
0.6166039705276489
],
[
0.3333333432674408,
0.6666666865348816,
0.816797... | {
"a": 4.336979389190674,
"b": 4.336979389190674,
"c": 116.34162902832031,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.4075 | 0.000379 | -0.826705 | false | [
"halide"
] | null |
mp-582084 | [
"Cd",
"I"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 54 | 2 | [
[
0,
0,
0.40279701352119446
],
[
0.6666666865348816,
0.3333333432674408,
0.4583680033683777
],
[
0.6666666865348816,
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],
[
0.6666666865348816,
0.3333333432674408,
0.6805310249328613
],
[
0,
0,
0.847202... | {
"a": 4.333627223968506,
"b": 4.333627223968506,
"c": 136.4199981689453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | CdI2 | general_inorganic | false | null | 2.3743 | 0.000698 | -0.826385 | false | [
"halide"
] | null |
mp-624307 | [
"Cu",
"Te"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52,
52,
52
] | 22 | 2 | [
[
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mp-624417 | [
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} | 156 | CdI2 | general_inorganic | false | null | 2.3693 | 0.002077 | -0.825007 | false | [
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mp-647075 | [
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mp-669340 | [
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mp-680085 | [
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mp-680095 | [
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mp-680111 | [
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mp-680144 | [
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mp-680153 | [
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} | 156 | CdI2 | general_inorganic | false | null | 2.345 | 0.001876 | -0.825207 | false | [
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mp-680163 | [
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} | 156 | CdI2 | general_inorganic | false | null | 2.3597 | 0.001776 | -0.825308 | false | [
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mp-680172 | [
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} | 156 | CdI2 | general_inorganic | false | null | 2.3403 | 0.001957 | -0.825126 | false | [
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mp-680196 | [
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} | 156 | CdI2 | general_inorganic | false | null | 2.3569 | 0.002451 | -0.824633 | false | [
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mp-680205 | [
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} | 156 | PbI2 | general_inorganic | false | null | 2.3541 | 0.004033 | -0.917834 | false | [
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mp-684676 | [
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} | 156 | Al2S3 | hard_negative | false | null | 0 | 0.136821 | -1.100135 | true | [
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mp-684907 | [
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} | 156 | U12O19 | hard_negative | false | null | 0 | 0.138354 | -3.318335 | true | [
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mp-684977 | [
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} | 156 | Zr27O49 | hard_negative | false | null | 0 | 0.116128 | -3.57815 | true | [
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mp-703595 | [
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} | 156 | Cd13I28 | hard_negative | false | null | 0 | 0.014748 | -0.77199 | true | [
"halide",
"metallic"
] | null |
mp-705430 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.009428000077605247,
0.5047140121459961,
0.08309199661016464
],
[
0.4952859878540039,
0.5047140121459961,
0.08309199661016464
],
[
0.4952859878540039,
0.9905719757080078,
0.08309199661016464
],
[
0.34094199538230896,
0.17047099769115448,
0.2493139952421... | {
"a": 5.8482184410095215,
"b": 5.8482184410095215,
"c": 28.638431549072266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MnO2 | hard_negative | false | null | 0 | 0.111724 | -1.710804 | true | [
"oxide",
"metallic"
] | null |
mp-752998 | [
"O",
"U"
] | [
92,
92,
92,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0,
0,
0.0008529999759048223
],
[
0.3333333432674408,
0.6666666865348816,
0.6579260230064392
],
[
0.6666666865348816,
0.3333333432674408,
0.3294830024242401
],
[
0.3333333432674408,
0.6666666865348816,
0.41516101360321045
],
[
0,
0,
0.7639... | {
"a": 3.8268511295318604,
"b": 3.8268511295318604,
"c": 9.447330474853516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | U3O5 | hard_negative | false | null | 0 | 0.097141 | -3.427772 | true | [
"oxide",
"metallic"
] | null |
mp-770433 | [
"Ag",
"Hg"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
80,
80,
80,
80,
80,
80,
80,
80,
80
] | 20 | 2 | [
[
0,
0,
0.7254220247268677
],
[
0,
0,
0.9224479794502258
],
[
0.3333333432674408,
0.6666666865348816,
0.1783130019903183
],
[
0.3333333432674408,
0.6666666865348816,
0.2760689854621887
],
[
0.3333333432674408,
0.6666666865348816,
0.37507000... | {
"a": 3.2191333770751953,
"b": 3.2191333770751953,
"c": 46.74252700805664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | Ag11Hg9 | hard_negative | false | null | 0 | 0.078608 | 0.078608 | true | [
"metallic"
] | null |
mp-775808 | [
"O",
"Mg"
] | [
12,
12,
12,
12,
12,
12,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.35199978947639465
],
[
0.3333333432674408,
0.6666666865348816,
0.02079813927412033
],
[
0,
0,
0.18622463941574097
],
[
0,
0,
0.5178952813148499
],
[
0,
0,
0.8525679111480713
],
[
0.6666666... | {
"a": 3.259187936782837,
"b": 3.259187936782837,
"c": 15.460542678833008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | MgO | general_inorganic | false | null | 3.4119 | 0.132081 | -2.906229 | false | [
"oxide"
] | null |
mp-995181 | [
"Ge",
"Sn"
] | [
50,
32
] | 2 | 2 | [
[
0,
0,
0.48192098736763
],
[
0.3333333432674408,
0.6666666865348816,
0.5430790185928345
]
] | {
"a": 4.363620281219482,
"b": 4.363620281219482,
"c": 12.586197853088379,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 156 | SnGe | general_inorganic | false | null | 0.2087 | 0.492022 | 0.492022 | false | null | null |
mp-1078313 | [
"Pt",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
78,
78,
78
] | 9 | 2 | [
[
0,
0,
0.3311953544616699
],
[
0.6666666865348816,
0.3333333432674408,
0.2128037065267563
],
[
0.3333333432674408,
0.6666666865348816,
0.2128037065267563
],
[
0.6125475168228149,
0,
0.7339280247688293
],
[
0,
0.6125475168228149,
0.73392802... | {
"a": 6.6199727058410645,
"b": 6.6199727058410645,
"c": 6.3472371101379395,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | Bi2Pt | hard_negative | false | null | 0 | 0.05045 | -0.234871 | true | [
"metallic"
] | null |
mp-16886 | [
"Cd",
"Au"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 18 | 2 | [
[
0,
0.647534191608429,
0.20878250896930695
],
[
0.647534191608429,
0,
0.20878250896930695
],
[
0.35246580839157104,
0.35246580839157104,
0.20878250896930695
],
[
0.313091516494751,
0,
0.9220225811004639
],
[
0.686908483505249,
0.68690848350524... | {
"a": 8.217577934265137,
"b": 8.217577934265137,
"c": 5.8304033279418945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | CdAu | hard_negative | false | null | 0 | 0 | -0.211002 | true | [
"metallic"
] | null |
mp-2749854 | [
"S",
"U"
] | [
92,
92,
92,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5309670567512512
],
[
0.3333333432674408,
0.6666666865348816,
0.5309670567512512
],
[
0,
0,
0.9808310270309448
],
[
0,
0.5976575016975403,
0.9945731163024902
],
[
0.4023425281047821,
0.402342528104782... | {
"a": 7.289881229400635,
"b": 7.289881229400635,
"c": 4.058775901794434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | US2 | hard_negative | false | null | 0 | 0.009144 | -1.775186 | true | [
"sulfide",
"metallic"
] | null |
mp-567701 | [
"Al",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 61 | 2 | [
[
0,
0.33419886231422424,
0.3919966518878937
],
[
0.6666666865348816,
0.3333333432674408,
0.3213070333003998
],
[
0.6720516085624695,
0,
0.6805383563041687
],
[
0.32794836163520813,
0.32794836163520813,
0.6805383563041687
],
[
0,
0,
0.10665... | {
"a": 10.617252349853516,
"b": 10.617252349853516,
"c": 17.397008895874023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | Ba21Al40 | hard_negative | false | null | 0 | 0 | -0.243331 | true | [
"metallic"
] | null |
mp-755169 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
16
] | 7 | 2 | [
[
0.35012200474739075,
0.35012200474739075,
0.9922189712524414
],
[
0.6150079965591431,
0.6150079965591431,
0.47641199827194214
],
[
0.38499200344085693,
0,
0.47641199827194214
],
[
0,
0.6498780250549316,
0.9922189712524414
],
[
0,
0.3849920034... | {
"a": 6.571506023406982,
"b": 6.571506023406982,
"c": 6.009614944458008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 157 | Tl6S | hard_negative | false | null | 0 | 0.093806 | -0.122673 | true | [
"sulfide",
"metallic"
] | null |
mp-1213655 | [
"O",
"Ga"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
0,
0,
0.656141996383667
],
[
0,
0,
0.156141996383667
],
[
0.3333333432674408,
0.6666666865348816,
0.7512829899787903
],
[
0.3333333432674408,
0.6666666865348816,
0.2512829899787903
],
[
0,
0,
0.8615880012512207
],
[
0,
0,
... | {
"a": 4.759300231933594,
"b": 4.759300231933594,
"c": 32.59231185913086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 158 | GaO5 | hard_negative | false | null | 0 | 1.088829 | 0.143413 | true | [
"oxide",
"metallic"
] | null |
mp-1014369 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5679929852485657,
0.08174499869346619,
0.7926909923553467
],
[
0.5137519836425781,
0.4320070147514343,
0.7926909923553467
],
[
0.9182549715042114,
0.4862479865550995,
0.7926909923553467
],
[
0.4320070147514343,
0.5137519836425781,
0.2926909923553467
... | {
"a": 8.176459312438965,
"b": 8.176459312438965,
"c": 6.029580116271973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | Cr3N4 | hard_negative | false | null | 0 | 0.11772 | -0.52444 | true | [
"metallic"
] | null |
mp-1080190 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.9149929881095886,
0.4200739860534668,
0.19115200638771057
],
[
0.5799260139465332,
0.4949190020561218,
0.19115200638771057
],
[
0.5050809979438782,
0.08500699698925018,
0.19115200638771057
],
[
0.4200739860534668,
0.9149929881095886,
0.6911519765853882... | {
"a": 8.534605026245117,
"b": 8.534605026245117,
"c": 6.333024024963379,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | Ti3N4 | general_inorganic | false | null | 1.7589 | 0.122402 | -1.542741 | false | null | null |
mp-1105780 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.6550573706626892,
0.8025797009468079,
0.7600674629211426
],
[
0.19742029905319214,
0.8524776697158813,
0.7600674629211426
],
[
0.14752234518527985,
0.3449426293373108,
0.7600674629211426
],
[
0.3449426293373108,
0.14752234518527985,
0.2600674629211426
... | {
"a": 7.760941028594971,
"b": 7.760941028594971,
"c": 6.048268795013428,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | Bi2O3 | general_inorganic | false | null | 1.4875 | 0.038617 | -1.60311 | false | [
"oxide"
] | null |
mp-1178247 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.3161740005016327,
0.9874539971351624,
0.6258280277252197
],
[
0.3273650109767914,
0.9974979758262634,
0.8752310276031494
],
[
0.012546000070869923,
0.32872000336647034,
0.6258280277252197
],
[
0.0025019999593496323,
0.32986700534820557,
0.8752310276031... | {
"a": 5.319154262542725,
"b": 5.319154262542725,
"c": 10.501937866210938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | FeO | general_inorganic | false | null | 2.0878 | 0.111268 | -1.370252 | false | [
"oxide"
] | null |
mp-2245 | [
"N",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.08183856308460236,
0.5695935487747192,
0.19639718532562256
],
[
0.4877550005912781,
0.9181614518165588,
0.19639718532562256
],
[
0.9137693643569946,
0.1671871542930603,
0.9884792566299438
],
[
0.5695935487747192,
0.08183856308460236,
0.6963971853256226... | {
"a": 7.752243995666504,
"b": 7.752243995666504,
"c": 5.618852138519287,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | Si3N4 | general_inorganic | false | null | 4.6547 | 0.00354 | -1.317404 | false | null | null |
mp-651332 | [
"Se",
"Br"
] | [
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 80 | 2 | [
[
0.9583410024642944,
0.21822699904441833,
0.913998007774353
],
[
0.9216600060462952,
0.5592389702796936,
0.604981005191803
],
[
0.2598859965801239,
0.041659001260995865,
0.913998007774353
],
[
0,
0,
0.2987169921398163
],
[
0.5592389702796936,
... | {
"a": 10.761564254760742,
"b": 10.761564254760742,
"c": 31.501380920410156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | SeBr4 | general_inorganic | false | null | 2.2169 | 0 | -0.670158 | false | [
"halide"
] | null |
mp-672289 | [
"N",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.16762055456638336,
0.25336992740631104,
0.02372279018163681
],
[
0.4886018931865692,
0.5709871053695679,
0.7269124388694763
],
[
0.25336992740631104,
0.16762055456638336,
0.523722767829895
],
[
0.08238519728183746,
0.5113981366157532,
0.726912438869476... | {
"a": 8.223371505737305,
"b": 8.223371505737305,
"c": 5.945973873138428,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | Ge3N4 | general_inorganic | false | null | 2.064 | 0 | -0.192592 | false | null | null |
mp-764115 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 60 | 2 | [
[
0.30740898847579956,
0.11651600152254105,
0.2979390025138855
],
[
0.3145250082015991,
0.15648700296878815,
0.6483359932899475
],
[
0.3197630047798157,
0.20043399930000305,
0.9990339875221252
],
[
0.7995659708976746,
0.11932899802923203,
0.999033987522125... | {
"a": 10.927886009216309,
"b": 10.927886009216309,
"c": 9.762755393981934,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 159 | V3O7 | general_inorganic | false | null | 1.1603 | 0.094816 | -2.264239 | false | [
"oxide"
] | null |
mp-9410 | [
"C",
"N"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5171570181846619,
0.08111000061035156,
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],
[
0.9188899993896484,
0.4360469877719879,
0.20429900288581848
],
[
0.5639529824256897,
0.4828430116176605,
0.20429900288581848
],
[
0.08111000061035156,
0.5171570181846619,
0.704298973083496... | {
"a": 6.511133670806885,
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"beta": 90,
"gamma": 120
} | 159 | C3N4 | general_inorganic | false | null | 3.775 | 0.298645 | 0.298645 | false | null | null |
mp-1104513 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 15 | 2 | [
[
0.5,
0.5,
0.7449243068695068
],
[
0.5,
0.5,
0.25507572293281555
],
[
0,
0.5,
0.5
],
[
0,
0,
0.7214131951332092
],
[
0,
0,
0.27858683466911316
],
[
0.7692219018936157,
0.23539654910564423,
0.8602406978607178
],
[
0.... | {
"a": 3.4923181533813477,
"b": 3.5835134983062744,
"c": 7.313169479370117,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 16 | C11N4 | hard_negative | false | null | 0 | 1.364934 | 1.364934 | true | [
"metallic"
] | null |
mp-1216517 | [
"B",
"V"
] | [
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
... | 103 | 2 | [
[
0.5,
0.5,
0.2504050135612488
],
[
0.5,
0.5,
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],
[
0,
0,
0
],
[
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0.4148780107498169,
0.13209299743175507
],
[
0.41542699933052063,
0.4152269959449768,
0.6333330273628235
],
[
0.4154269993305206... | {
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"b": 8.861654281616211,
"c": 17.731952667236328,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 16 | V3B100 | hard_negative | false | null | 0 | 0.032793 | -0.033709 | true | [
"metallic"
] | null |
mp-10014 | [
"S",
"Ta"
] | [
73,
73,
73,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.1665843427181244
],
[
0.3333333432674408,
0.6666666865348816,
0.4999176859855652
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[
0,
0,
0.8332509994506836
],
[
0.3333333432674408,
0.6666666865348816,
0.08486158400774002
],
[
0.3333333432674408,
... | {
"a": 3.3376259803771973,
"b": 3.3376259803771973,
"c": 18.985240936279297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | TaS2 | hard_negative | false | null | 0 | 0 | -1.381074 | true | [
"sulfide",
"metallic"
] | null |
mp-1011374 | [
"Se",
"Ce"
] | [
58,
58,
58,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.0004753333341795951
],
[
0.3333333432674408,
0.6666666865348816,
0.33380866050720215
],
[
0,
0,
0.6671419739723206
],
[
0,
0,
0.24640099704265594
],
[
0.3333333432674408,
0.6666666865348816,
0.088... | {
"a": 4.085695743560791,
"b": 4.085695743560791,
"c": 19.160707473754883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CeSe2 | general_inorganic | false | null | 0.1251 | 0.282923 | -1.656206 | false | null | null |
mp-10188 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.207095667719841
],
[
0,
0,
0.297650009393692
],
[
0,
0,
0.11620300263166428
],
[
0,
0,
0.5404289960861206
],
[
0.6666666865348816,
0.3333333432674408,
0.6309833526611328
],
[
0.66666668653... | {
"a": 3.080995559692383,
"b": 3.080995559692383,
"c": 37.783668518066406,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Fe3S4 | hard_negative | false | null | 0 | 0.371542 | -0.424486 | true | [
"sulfide",
"metallic"
] | null |
mp-1040834 | [
"O",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0,
0,
0.24990199506282806
],
[
0.49240899085998535,
0.5075910091400146,
0.12076400220394135
],
[
0.49240899085998535,
0.9848179817199707,
0.12076400220394135
],
[
0.015181999653577805,
0.5075910091400146,
0.12076400220394135
],
[
0.66666668653488... | {
"a": 5.98942756652832,
"b": 5.98942756652832,
"c": 17.328886032104492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | WO2 | general_inorganic | false | null | 1.4003 | 0.534307 | -1.50236 | false | [
"oxide"
] | null |
mp-1044716 | [
"O",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0,
0,
0.2337300032377243
],
[
0.5075849890708923,
0.49241501092910767,
0.12227699905633926
],
[
0.5075849890708923,
0.015169999562203884,
0.12227699905633926
],
[
0.9848300218582153,
0.49241501092910767,
0.12227699905633926
],
[
0.666666686534881... | {
"a": 6.523577690124512,
"b": 6.523577690124512,
"c": 18.50750732421875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | SbO2 | hard_negative | false | null | 0 | 0.317403 | -1.521604 | true | [
"oxide",
"metallic"
] | null |
mp-1044721 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5278476476669312
],
[
0.16662566363811493,
0.33325132727622986,
0.19933032989501953
],
[
0.16662566363811493,
0.8333743214607239,
0.19933032989501953
],
[
0.6667486429214478,
0.8333743214607239,
0.199330329895019... | {
"a": 6.502938270568848,
"b": 6.502938270568848,
"c": 13.361242294311523,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | SnO2 | general_inorganic | false | null | 1.6013 | 0.157426 | -1.950056 | false | [
"oxide"
] | null |
mp-1044722 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5217776894569397
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[
0.16588567197322845,
0.3317713439464569,
0.20025832951068878
],
[
0.16588567197322845,
0.8341143131256104,
0.20025832951068878
],
[
0.6682286858558655,
0.8341143131256104,
0.2002583295106887... | {
"a": 7.819967746734619,
"b": 7.819967746734619,
"c": 9.86210823059082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | BiO2 | hard_negative | false | null | 0 | 0.071583 | -1.388181 | true | [
"oxide",
"metallic"
] | null |
mp-1057015 | [
"S",
"Pb"
] | [
82,
82,
82,
16,
16,
16
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.31389909982681274
],
[
0.3333333432674408,
0.6666666865348816,
0.6472324728965759
],
[
0,
0,
0.9805657863616943
],
[
0.3333333432674408,
0.6666666865348816,
0.14170221984386444
],
[
0,
0,
0.475035... | {
"a": 4.22532320022583,
"b": 4.22532320022583,
"c": 10.355749130249023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | PbS | general_inorganic | false | null | 0.5555 | 0.001359 | -0.782692 | false | [
"sulfide"
] | null |
mp-1060143 | [
"Sr",
"U"
] | [
38,
38,
38,
92,
92,
92
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.22350633144378662
],
[
0.3333333432674408,
0.6666666865348816,
0.556839644908905
],
[
0,
0,
0.8901730179786682
],
[
0.3333333432674408,
0.6666666865348816,
0.31449365615844727
],
[
0,
0,
0.6478270... | {
"a": 3.4413418769836426,
"b": 3.4413418769836426,
"c": 34.16106414794922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | SrU | hard_negative | false | null | 0 | 1.495802 | 1.495802 | true | [
"metallic"
] | null |
mp-1060884 | [
"Cd",
"U"
] | [
92,
92,
92,
48,
48,
48
] | 6 | 2 | [
[
0,
0,
0.3118790090084076
],
[
0.6666666865348816,
0.3333333432674408,
0.6452123522758484
],
[
0.3333333432674408,
0.6666666865348816,
0.9785456657409668
],
[
0,
0,
0.13312099874019623
],
[
0.6666666865348816,
0.3333333432674408,
0.4664543... | {
"a": 2.93086838722229,
"b": 2.93086838722229,
"c": 18.97895050048828,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | UCd | hard_negative | false | null | 0 | 0.410282 | 0.410282 | true | [
"metallic"
] | null |
mp-1063678 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
16,
16
] | 12 | 2 | [
[
0.8825479745864868,
0.11745200306177139,
0.3900670111179352
],
[
0.23490400612354279,
0.11745200306177139,
0.3900670111179352
],
[
0.8825479745864868,
0.7650960087776184,
0.3900670111179352
],
[
0.5492146611213684,
0.4507853388786316,
0.723400354385376
... | {
"a": 5.661503791809082,
"b": 5.661503791809082,
"c": 3.48052716255188,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | H3S | hard_negative | false | null | 0 | 0.537521 | 0.409455 | true | [
"sulfide",
"metallic"
] | null |
mp-1070456 | [
"Be",
"N"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
7,
7,
7,
7,
7,
7
] | 15 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.19233441352844238
],
[
0,
0,
0.3176945745944977
],
[
0,
0,
0.08880677074193954
],
[
0.3333333432674408,
0.6666666865348816,
0.5256677269935608
],
[
0.6666666865348816,
0.3333333432674408,
0.651027... | {
"a": 2.8396100997924805,
"b": 2.8396100997924805,
"c": 14.598647117614746,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Be3N2 | general_inorganic | false | null | 2.7645 | 0.053313 | -1.164039 | false | null | null |
mp-1079661 | [
"B",
"C"
] | [
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | [
[
0,
0,
0.197625994682312
],
[
0.6666666865348816,
0.3333333432674408,
0.5309593081474304
],
[
0.3333333432674408,
0.6666666865348816,
0.8642926812171936
],
[
0,
0,
0.08921299874782562
],
[
0,
0,
0.26081201434135437
],
[
0.333333343... | {
"a": 2.5375139713287354,
"b": 2.5375139713287354,
"c": 25.551305770874023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | BC7 | hard_negative | false | null | 0 | 0.245662 | 0.22526 | true | [
"metallic"
] | null |
mp-1080242 | [
"N",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0.3632826805114746,
0.1816413402557373,
0.25304532051086426
],
[
0.8183586597442627,
0.6367173194885254,
0.25304532051086426
],
[
0.8183586597442627,
0.1816413402557373,
0.25304532051086426
],
[
0.029949333518743515,
0.5149746537208557,
0.586378693580627... | {
"a": 8.021430969238281,
"b": 8.021430969238281,
"c": 7.646808624267578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Pb3N4 | hard_negative | false | null | 0 | 0.48105 | 0.48105 | true | [
"metallic"
] | null |
mp-1080305 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0,
0,
0.08334799855947495
],
[
0.6666666865348816,
0.3333333432674408,
0.2500043213367462
],
[
0.6666666865348816,
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],
[
0.3333333432674408,
0.6666666865348816,
0.583337664604187
],
[
0.3333333432674408,
... | {
"a": 4.190366268157959,
"b": 4.190366268157959,
"c": 39.62970733642578,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CeSe2 | general_inorganic | false | null | 0.3621 | 0.191053 | -1.748075 | false | null | null |
mp-1091371 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.49988219141960144,
0.9997643828392029,
0.021535785868763924
],
[
0.49988219141960144,
0.5001177787780762,
0.021535785868763924
],
[
0.0002355933393118903,
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0.021535785868763924
],
[
0.3333333432674408,
0.6666666865348816,
0.673300981... | {
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"b": 7.944953441619873,
"c": 10.025596618652344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Bi2O3 | general_inorganic | false | null | 2.4257 | 0.101665 | -1.540062 | false | [
"oxide"
] | null |
mp-1094692 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
13,
... | 87 | 2 | [
[
0,
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],
[
0.21776600182056427,
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],
[
0.29570531845092773,
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],
[
0.23113466799259186,
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0.11664733290672302
],
[
0.3436156809329986... | {
"a": 14.895207405090332,
"b": 14.895207405090332,
"c": 8.99361801147461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Mg16Al13 | hard_negative | false | null | 0 | 0.007619 | -0.002062 | true | [
"metallic"
] | null |
mp-11342 | [
"Ga",
"Se"
] | [
31,
31,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
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],
[
0,
0,
0.046460479497909546
],
[
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],
[
0.6666666865348816,
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],
[
0,
0,
0.95318... | {
"a": 3.7741804122924805,
"b": 3.7741804122924805,
"c": 26.11409568786621,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | GaSe | general_inorganic | false | null | 1.2233 | 0.001449 | -0.68857 | false | null | null |
mp-11713 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
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} | 160 | SiC | general_inorganic | false | null | 1.9535 | 0.000091 | -0.305855 | false | null | null |
mp-1172873 | [
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} | 160 | GeTe | general_inorganic | false | null | 0.6987 | 0.125659 | 0.090191 | false | null | null |
mp-1180507 | [
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} | 160 | LiB11 | hard_negative | true | 3 | 0 | 0.208397 | 0.113221 | true | [
"li",
"metallic"
] | null |
mp-1181998 | [
"O",
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} | 160 | BrO | hard_negative | false | null | 0 | 0.742095 | 0.576516 | true | [
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mp-1188728 | [
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} | 160 | CdI2 | general_inorganic | false | null | 2.3874 | 0.000307 | -0.826777 | false | [
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mp-1192989 | [
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} | 160 | Cu7Hg6 | hard_negative | false | null | 0 | 0.143605 | 0.143605 | true | [
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mp-1194040 | [
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} | 160 | Mn5Al8 | hard_negative | false | null | 0 | 0.077591 | -0.197021 | true | [
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mp-1196782 | [
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} | 160 | ZnS | general_inorganic | false | null | 1.9864 | 0.011916 | -0.950782 | false | [
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mp-1197730 | [
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} | 160 | SiC | general_inorganic | false | null | 2.0037 | 0.000175 | -0.305771 | false | null | null |
mp-1199063 | [
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} | 160 | SiC | general_inorganic | false | null | 1.6849 | 0.031865 | -0.274082 | false | null | null |
mp-1200168 | [
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} | 160 | SiC | general_inorganic | false | null | 1.9412 | 0.031709 | -0.274237 | false | null | null |
mp-1200848 | [
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} | 160 | SiC | general_inorganic | false | null | 1.9337 | 0.032039 | -0.273907 | false | null | null |
mp-1204356 | [
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} | 160 | SiC | general_inorganic | false | null | 1.8389 | 0 | -0.305946 | false | null | null |
mp-1216163 | [
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... | 87 | 2 | [
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} | 160 | Y4Mg25 | hard_negative | false | null | 0 | 0.023279 | -0.008443 | true | [
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mp-1216474 | [
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} | 160 | V4C3 | hard_negative | false | null | 0 | 0.119647 | -0.495103 | true | [
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mp-1216583 | [
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} | 160 | TlP3 | hard_negative | false | null | 0 | 0.309903 | 0.270011 | true | [
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mp-1216778 | [
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[
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} | 160 | TiS2 | general_inorganic | false | null | 0.7773 | 0.168157 | -1.439357 | false | [
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mp-1217172 | [
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0.6666666865348816,
0.2... | {
"a": 3.4297778606414795,
"b": 3.4297778606414795,
"c": 71.0059814453125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Ti5S8 | hard_negative | false | null | 0 | 0.111513 | -1.58454 | true | [
"sulfide",
"metallic"
] | null |
mp-1217681 | [
"Pr",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
59,
59,
59
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.10957350581884384
],
[
0,
0,
0.0020106900483369827
],
[
0.3333333432674408,
0.6666666865348816,
0.44290682673454285
],
[
0.6666666865348816,
0.3333333432674408,
0.33534401655197144
],
[
0,
0,
0.77... | {
"a": 3.656803607940674,
"b": 3.656803607940674,
"c": 26.169841766357422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Tb2Pr | hard_negative | false | null | 0 | 0.027583 | 0.027583 | true | [
"metallic"
] | null |
mp-1218000 | [
"C",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.04010755941271782
],
[
0.3333333432674408,
0.6666666865348816,
0.291138231754303
],
[
0,
0,
0.20982500910758972
],
[
0.6666666865348816,
0.3333333432674408,
0.12776581943035126
],
[
0,
0,
0.373440... | {
"a": 3.1211774349212646,
"b": 3.1211774349212646,
"c": 30.682353973388672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Ta4C3 | hard_negative | false | null | 0 | 0.033501 | -0.634358 | true | [
"metallic"
] | null |
mp-1218916 | [
"Sn",
"Sb"
] | [
50,
50,
50,
51,
51,
51
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.02340666577219963
],
[
0,
0,
0.35673999786376953
],
[
0.6666666865348816,
0.3333333432674408,
0.6900733113288879
],
[
0.3333333432674408,
0.6666666865348816,
0.3099266588687897
],
[
0,
0,
0.643260... | {
"a": 5.091211318969727,
"b": 5.091211318969727,
"c": 10.127296447753906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | SnSb | hard_negative | false | null | 0 | 0.117272 | 0.117272 | true | [
"metallic"
] | null |
mp-1219373 | [
"Sc",
"Te"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3303133249282837
],
[
0.3333333432674408,
0.6666666865348816,
0.16997766494750977
],
[
0.3333333432674408,
0.6666666865348816,
0.08293166756629944
],
[
0.3333333432674408,
0.6666666865348816,
0.6636466383934021
... | {
"a": 4.156895637512207,
"b": 4.156895637512207,
"c": 42.05054473876953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Sc3Te4 | hard_negative | false | null | 0 | 0.034644 | -1.419595 | true | [
"metallic"
] | null |
mp-1219457 | [
"As",
"Sb"
] | [
51,
51,
51,
33,
33,
33
] | 6 | 2 | [
[
0,
0,
0.22909840941429138
],
[
0.6666666865348816,
0.3333333432674408,
0.5624317526817322
],
[
0.3333333432674408,
0.6666666865348816,
0.8957650661468506
],
[
0.6666666865348816,
0.3333333432674408,
0.10423292219638824
],
[
0.3333333432674408,
... | {
"a": 4.065428256988525,
"b": 4.065428256988525,
"c": 11.14978313446045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | SbAs | hard_negative | false | null | 0 | 0 | -0.001235 | true | [
"metallic"
] | null |
mp-1219744 | [
"Y",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
39,
39,
39,
39,
39,
39,
39,
39,
39
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6680298447608948
],
[
0.6666666865348816,
0.3333333432674408,
0.8329084515571594
],
[
0.6666666865348816,
0.3333333432674408,
0.9437427520751953
],
[
0,
0,
0.0013631900073960423
],
[
0.3333333432674408,
... | {
"a": 3.6907055377960205,
"b": 3.6907055377960205,
"c": 53.596431732177734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | PrY | hard_negative | false | null | 0 | 0.017229 | 0.017229 | true | [
"metallic"
] | null |
mp-1220109 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16
] | 15 | 2 | [
[
0,
0,
0.10508500039577484
],
[
0.6666666865348816,
0.3333333432674408,
0.32410234212875366
],
[
0.3333333432674408,
0.6666666865348816,
0.1766846626996994
],
[
0.6666666865348816,
0.3333333432674408,
0.43841832876205444
],
[
0.3333333432674408,
... | {
"a": 3.394399404525757,
"b": 3.394399404525757,
"c": 20.72134780883789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Ni3S2 | hard_negative | false | null | 0 | 0.178056 | -0.393395 | true | [
"sulfide",
"metallic"
] | null |
mp-1220129 | [
"Nd",
"Dy"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
60,
66,
66,
66,
66,
66,
66,
66,
66,
66
] | 18 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2211623340845108
],
[
0,
0,
0.11107899993658066
],
[
0.3333333432674408,
0.6666666865348816,
0.2788596749305725
],
[
0.3333333432674408,
0.6666666865348816,
0.5544956922531128
],
[
0.6666666865348816,
... | {
"a": 3.633624315261841,
"b": 3.633624315261841,
"c": 53.13261795043945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NdDy | hard_negative | false | null | 0 | 0.044588 | 0.044588 | true | [
"metallic"
] | null |
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