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-567471 | [
"I",
"Hg"
] | [
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
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,
53,
53
] | 48 | 2 | [
[
0.7465688586235046,
0.5,
0.0626409724354744
],
[
0.5,
0.24656885862350464,
0.3126409649848938
],
[
0.25343114137649536,
0.5,
0.0626409724354744
],
[
0.7465688586235046,
0,
0.187359020113945
],
[
0.5,
0.25343114137649536,
0.937359035015106... | {
"a": 8.9835205078125,
"b": 8.9835205078125,
"c": 25.5095157623291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | HgI2 | general_inorganic | false | null | 1.3495 | 0.000573 | -0.564044 | false | [
"halide"
] | null |
mp-567705 | [
"Al",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 24 | 2 | [
[
0.5,
0,
0.6720024943351746
],
[
0.5,
0.5,
0.42200249433517456
],
[
0.5,
0,
0.8279975056648254
],
[
0.5,
0.5,
0.5779975056648254
],
[
0,
0.5,
0.17200247943401337
],
[
0,
0,
0.9220024943351746
],
[
0,
0.5,
0.... | {
"a": 3.948709726333618,
"b": 3.948709726333618,
"c": 24.153032302856445,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TiAl2 | hard_negative | false | null | 0 | 0 | -0.472738 | true | [
"metallic"
] | null |
mp-567814 | [
"Zn",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
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,
30,
... | 100 | 2 | [
[
0,
0.5,
0.25
],
[
0,
0,
0.3781229853630066
],
[
0.5,
0,
0.12812300026416779
],
[
0.5,
0,
0.3718770146369934
],
[
0.5,
0.5,
0.12187699973583221
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0... | {
"a": 8.86787223815918,
"b": 8.86787223815918,
"c": 21.20807456970215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Pu3Zn22 | hard_negative | false | null | 0 | 0 | -0.108569 | true | [
"metallic"
] | null |
mp-567914 | [
"Te",
"I"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
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,
53,
53,
53,
53,
53,
53,
53,
... | 80 | 2 | [
[
0,
0.6384450793266296,
0.10499829053878784
],
[
0.36155492067337036,
0,
0.8950017094612122
],
[
0.13844507932662964,
0,
0.35499829053878784
],
[
0,
0.36155492067337036,
0.10499829053878784
],
[
0.6384450793266296,
0,
0.8950017094612122
... | {
"a": 17.3365478515625,
"b": 17.3365478515625,
"c": 12.095114707946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TeI4 | general_inorganic | false | null | 1.5019 | 0.006925 | -0.418218 | false | [
"halide"
] | null |
mp-568148 | [
"Zn",
"Pr"
] | [
59,
59,
59,
59,
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,
30,
30,
30,
30
] | 48 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.37767258286476135,
0.7944774627685547,
0.05342672020196915
],
[
0.75,
0,
0.125
],
[
0.2055225521326065,
0.37767258286476135,
0.946573257... | {
"a": 10.51509952545166,
"b": 10.51509952545166,
"c": 6.762178897857666,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | PrZn11 | hard_negative | false | null | 0 | 0 | -0.220078 | true | [
"metallic"
] | null |
mp-569954 | [
"Sr",
"Cd"
] | [
38,
38,
38,
38,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 48 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.37933987379074097,
0.795589029788971,
0.04986042529344559
],
[
0.75,
0,
0.125
],
[
0.20441097021102905,
0.37933987379074097,
0.950139582... | {
"a": 12.013421058654785,
"b": 12.013421058654785,
"c": 7.705338478088379,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SrCd11 | hard_negative | false | null | 0 | 0.002984 | -0.09121 | true | [
"metallic"
] | null |
mp-570140 | [
"Br",
"Au"
] | [
79,
79,
79,
79,
79,
79,
79,
79,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.25,
0.5,
0.375
],
[
0,
0.75,
0.125
],
[
0,
0.25,
0.125
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.5,
0.25,
0.625
],
[
0.5,
0.75,
0.625
],
[
0.75,
0.5,
0.375
],
[
0.5,
0,
... | {
"a": 7.169315338134766,
"b": 7.169315338134766,
"c": 9.167869567871094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | AuBr | general_inorganic | false | null | 1.9716 | 0.017815 | -0.385176 | false | [
"halide"
] | null |
mp-571191 | [
"Zn",
"La"
] | [
57,
57,
57,
57,
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,
30,
30,
30,
30
] | 48 | 2 | [
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.3766477704048157,
0.7941503524780273,
0.05463230982422829
],
[
0.75,
0,
0.125
],
[
0.20584964752197266,
0.3766477704048157,
0.9453676939... | {
"a": 10.550941467285156,
"b": 10.550941467285156,
"c": 6.794769763946533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LaZn11 | hard_negative | false | null | 0 | 0 | -0.26041 | true | [
"metallic"
] | null |
mp-571342 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 24 | 2 | [
[
0,
0.5,
0.8261215090751648
],
[
0,
0.5,
0.6738784909248352
],
[
0,
0,
0.5761215090751648
],
[
0,
0,
0.4238784909248352
],
[
0.5,
0,
0.3261215090751648
],
[
0.5,
0,
0.1738785058259964
],
[
0.5,
0.5,
0.076121... | {
"a": 3.9032092094421387,
"b": 3.9032092094421387,
"c": 24.258831024169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | TiGa2 | hard_negative | false | null | 0 | 0 | -0.441406 | true | [
"metallic"
] | null |
mp-571407 | [
"Pb",
"U"
] | [
92,
92,
92,
92,
82,
82,
82,
82
] | 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
]
] | {
"a": 4.57735013961792,
"b": 4.57735013961792,
"c": 10.357080459594727,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | UPb | hard_negative | false | null | 0 | 0.332449 | 0.332449 | true | [
"metallic"
] | null |
mp-583684 | [
"Cd",
"Eu"
] | [
63,
63,
63,
63,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 48 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.75
],
[
0.8796732425689697,
0.2036275863647461,
0.7021891474723816
],
[
0.25,
0,
0.625
],
[
0.7963724136352539,
0.3796732723712921,
0.452189117670... | {
"a": 11.968986511230469,
"b": 11.968986511230469,
"c": 7.68226432800293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | EuCd11 | hard_negative | false | null | 0 | 0 | -0.156275 | true | [
"metallic"
] | null |
mp-600078 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 108 | 2 | [
[
0.2930540144443512,
0,
0.18907199800014496
],
[
0,
0.7930539846420288,
0.43907201290130615
],
[
0,
0.20694600045681,
0.43907201290130615
],
[
0.2930540144443512,
0.5,
0.06092799827456474
],
[
0.7069460153579712,
0.5,
0.06092799827456474
... | {
"a": 7.213930130004883,
"b": 7.213930130004883,
"c": 42.34480667114258,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SiO2 | general_inorganic | false | null | 5.6232 | 0.029254 | -3.243577 | false | [
"oxide",
"silicate"
] | null |
mp-623108 | [
"Eu",
"Ir"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
77,
77,
77,
77
] | 20 | 2 | [
[
0.6931995153427124,
0.5,
0.32061731815338135
],
[
0.6931995153427124,
0,
0.42938268184661865
],
[
0.5,
0.8068004846572876,
0.07061731815338135
],
[
0.8068004846572876,
0,
0.8206173181533813
],
[
0,
0.1931995451450348,
0.17938268184661865
... | {
"a": 9.119314193725586,
"b": 9.119314193725586,
"c": 8.464812278747559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Eu4Ir | hard_negative | false | null | 0 | 0 | -0.32107 | true | [
"metallic"
] | null |
mp-639705 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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,
8,
8,
8,
8,
8... | 60 | 2 | [
[
0.3652723729610443,
0.5,
0.620020866394043
],
[
0,
0.6347276568412781,
0.870020866394043
],
[
0,
0.3652723729610443,
0.870020866394043
],
[
0.13472764194011688,
0.5,
0.629979133605957
],
[
0.8652723431587219,
0.5,
0.629979133605957
],
... | {
"a": 13.810373306274414,
"b": 13.810373306274414,
"c": 6.433891296386719,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SiO2 | general_inorganic | false | null | 5.5245 | 0.031036 | -3.241795 | false | [
"oxide",
"silicate"
] | null |
mp-640370 | [
"Zn",
"Ce"
] | [
58,
58,
58,
58,
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,
30,
30,
30,
30
] | 48 | 2 | [
[
0.5,
0,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.2055846005678177,
0.12226838618516922,
0.30330875515937805
],
[
0,
0.75,
0.375
],
[
0.12226838618516922,
0.7944154143333435,
0.696691274... | {
"a": 10.493027687072754,
"b": 10.493027687072754,
"c": 6.796819686889648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CeZn11 | hard_negative | false | null | 0 | 0 | -0.197829 | true | [
"metallic"
] | null |
mp-642659 | [
"H",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
1,
1,
1,
1,
1,
1,
1,
1
] | 24 | 2 | [
[
0.2519735097885132,
0,
0.6064782738685608
],
[
0,
0.7519735097885132,
0.8564782738685608
],
[
0.5,
0.7480264902114868,
0.3564783036708832
],
[
0.24802649021148682,
0.5,
0.10647829622030258
],
[
0.24802649021148682,
0,
0.14352171123027802
... | {
"a": 5.85102653503418,
"b": 5.85102653503418,
"c": 6.672422409057617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | V2H | hard_negative | false | null | 0 | 0 | -0.170648 | true | [
"metallic"
] | null |
mp-672388 | [
"Pb",
"Th"
] | [
90,
90,
90,
90,
82,
82,
82,
82
] | 8 | 2 | [
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.710278034210205,
"b": 4.710278034210205,
"c": 11.159531593322754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ThPb | hard_negative | false | null | 0 | 0.091052 | -0.376997 | true | [
"metallic"
] | null |
mp-684638 | [
"Al",
"S"
] | [
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,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0,
0,
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],
[
0.5,
0.5,
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],
[
0,
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[
0,
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],
[
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0.5,
0.043251391500234604
],
[
0.5,
0.7708580493927002,
0.956... | {
"a": 7.044086456298828,
"b": 7.044086456298828,
"c": 29.91506576538086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Al2S3 | general_inorganic | false | null | 2.0693 | 0.00295 | -1.234007 | false | [
"sulfide"
] | null |
mp-684732 | [
"S",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
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27,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 80 | 2 | [
[
0.5,
0.5,
0.16778400540351868
],
[
0,
0,
0.3322159945964813
],
[
0.5,
0.7477800250053406,
0.2924860119819641
],
[
0.5,
0,
0.4177840054035187
],
[
0.2477799952030182,
0.5,
0.042486000806093216
],
[
0,
0.2522200047969818,
0.... | {
"a": 6.578105926513672,
"b": 6.578105926513672,
"c": 27.863340377807617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Co2S3 | hard_negative | false | null | 0 | 0.025581 | -0.469396 | true | [
"sulfide",
"metallic"
] | null |
mp-685120 | [
"Al",
"Se"
] | [
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,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
... | 80 | 2 | [
[
0.5,
0.5,
0.17123599350452423
],
[
0,
0,
0.3287639915943146
],
[
0.5,
0,
0.4212360084056854
],
[
0.5,
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0.2936905026435852
],
[
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0.5,
0.04369049891829491
],
[
0.5,
0,
0.078763999044895... | {
"a": 7.523285865783691,
"b": 7.523285865783691,
"c": 31.892105102539062,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Al2Se3 | general_inorganic | false | null | 1.1246 | 0.027969 | -0.980855 | false | null | null |
mp-697085 | [
"H",
"O"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.6686712503433228,
0.5,
0.17951588332653046
],
[
0.5,
0.16867126524448395,
0.42951586842536926
],
[
0.5,
0.8313287496566772,
0.42951586842536926
],
[
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0.5,
0.17951588332653046
],
[
0.8313287496566772,
0.5,
0.570484101... | {
"a": 4.649406433105469,
"b": 4.649406433105469,
"c": 6.75058650970459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | H2O | general_inorganic | false | null | 5.2923 | 0.020459 | -1.259544 | false | [
"oxide"
] | null |
mp-698212 | [
"Zn",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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30,
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30,
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30,
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 100 | 2 | [
[
0.5,
0.5,
0.12114199995994568
],
[
0.5,
0,
0.3711419999599457
],
[
0.5,
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[
0,
0,
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],
[
0,
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],
[
0,
0,
0
],
[
0,
0,
0.6211420297622681
],
[
0,
... | {
"a": 8.8956298828125,
"b": 8.8956298828125,
"c": 21.212234497070312,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Ce3Zn22 | hard_negative | false | null | 0 | 0 | -0.250417 | true | [
"metallic"
] | null |
mp-714904 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.25,
0.625
],
[
0.5,
0.25,
0.125
],
[
0.25,
0.5,
0.875
],
[
0.25,
0,
0.375
],
[
0.5,
0.75,
0.125
],
[
0,
0.75,
0.625
],
[
0.75,
0,
0.375
],
[
0.75,
0.5,
0.875
],
[
0.723680973052... | {
"a": 6.039249897003174,
"b": 6.039249897003174,
"c": 8.073898315429688,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | FeO2 | hard_negative | false | null | 0 | 0.279626 | -1.14295 | true | [
"oxide",
"metallic"
] | null |
mp-714960 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.5,
0.25,
0.625
],
[
0.25,
0.5,
0.375
],
[
0.25,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0,
0.75,
0.125
],
[
0.75,
0,
0.875
],
[
0.75,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0,
0.77890... | {
"a": 6.009916305541992,
"b": 6.009916305541992,
"c": 8.154841423034668,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | VO2 | hard_negative | false | null | 0 | 0.203578 | -2.31889 | true | [
"oxide",
"metallic"
] | null |
mp-714969 | [
"O",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0,
0.75,
0.125
],
[
0.75,
0.5,
0.375
],
[
0.25,
0.5,
0.375
],
[
0,
0.25,
0.125
],
[
0.5,
0.25,
0.625
],
[
0.25,
0,
0.875
],
[
0.75,
0,
0.875
],
[
0.5,
0.75,
0.625
],
[
0,
0.71416... | {
"a": 6.2361578941345215,
"b": 6.2361578941345215,
"c": 9.431879997253418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | MoO2 | hard_negative | false | null | 0 | 0.228986 | -1.792569 | true | [
"oxide",
"metallic"
] | null |
mp-723629 | [
"Na",
"I"
] | [
11,
11,
11,
11,
53,
53,
53,
53
] | 8 | 2 | [
[
0,
0.5,
0.75
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.429027080535889,
"b": 4.429027080535889,
"c": 16.7275447845459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NaI | general_inorganic | false | null | 3.0807 | 0.146991 | -1.303051 | false | [
"halide"
] | null |
mp-7284 | [
"Si",
"U"
] | [
92,
92,
92,
92,
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,
0.1684444099664688
],
[
0.5,
0.5,
0.08155559003353119
],
[
0.5,
0,
0.33155557513237
],
[
0,
0,
0.41844442486763
... | {
"a": 3.860185146331787,
"b": 3.860185146331787,
"c": 14.062438011169434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | USi2 | hard_negative | false | null | 0 | 0.112408 | -0.275697 | true | [
"metallic"
] | null |
mp-754403 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.25
],
[
0,
0,
0.7983924746513367
],
[
0.5,
0.5,
0.7016075253486633
],
[
0.5,
0,
0.9516075253486633
],
[
0.5,
0,
0.5483924746513367... | {
"a": 4.015204429626465,
"b": 4.015204429626465,
"c": 10.691773414611816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | ZrO2 | general_inorganic | false | null | 3.4482 | 0.048186 | -3.765432 | false | [
"oxide"
] | null |
mp-755071 | [
"O",
"Sn"
] | [
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0.5,
0.25
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.2965225875377655
],
[
0,
0.5,
0.4534774124622345
],
[
0.5,
0.5,
0.7034773826599121
],
[
0.5,
0,
0.546522617340... | {
"a": 4.0001373291015625,
"b": 4.0001373291015625,
"c": 10.247357368469238,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | SnO2 | general_inorganic | false | null | 1.3076 | 0.087447 | -2.020035 | false | [
"oxide"
] | null |
mp-755690 | [
"O",
"Nb"
] | [
41,
41,
41,
41,
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,
0.5,
0.49475327134132385
],
[
0.5,
0.5,
0.25524672865867615
],
[
0,
0.5,
0.005246739834547043
],
[
0,
0,
0.244753256440... | {
"a": 4.052281856536865,
"b": 4.052281856536865,
"c": 8.856451988220215,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NbO2 | hard_negative | false | null | 0 | 0.080004 | -2.817625 | true | [
"oxide",
"metallic"
] | null |
mp-7790 | [
"N",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
7,
7,
7,
7
] | 12 | 2 | [
[
0.5,
0,
0.9818264842033386
],
[
0.5,
0.5,
0.7318264842033386
],
[
0,
0.5,
0.018173495307564735
],
[
0,
0,
0.7681735157966614
],
[
0,
0.5,
0.481826514005661
],
[
0,
0,
0.23182649910449982
],
[
0.5,
0,
0.5181... | {
"a": 4.137425422668457,
"b": 4.137425422668457,
"c": 8.85459041595459,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | Ti2N | hard_negative | false | null | 0 | 0.020863 | -1.433422 | true | [
"metallic"
] | null |
mp-7832 | [
"B",
"W"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74,
74,
74,
74,
74
] | 16 | 2 | [
[
0,
0.5,
0.9063052535057068
],
[
0.5,
0.5,
0.1563052386045456
],
[
0,
0,
0.3436947464942932
],
[
0.5,
0,
0.09369475394487381
],
[
0.5,
0,
0.4063052535057068
],
[
0,
0,
0.6563052535057068
],
[
0.5,
0.5,
0.843... | {
"a": 3.131117343902588,
"b": 3.131117343902588,
"c": 16.921335220336914,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | BW | hard_negative | false | null | 0 | 0 | -0.35971 | true | [
"metallic"
] | null |
mp-8490 | [
"Li",
"Ge"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 24 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.0873454213142395
],
[
0.5,
0.5,
0.3373454213142395
],
[
0,
0,
0.1626545786857605
],
[
0.5,
0,
0.9126545786857605
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.75... | {
"a": 4.031384468078613,
"b": 4.031384468078613,
"c": 23.013795852661133,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | LiGe | hard_negative | true | 12 | 0 | 0.033398 | -0.247402 | true | [
"li",
"metallic"
] | null |
mp-862 | [
"Si",
"Ca"
] | [
20,
20,
20,
20,
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,
0.3345372974872589
],
[
0.5,
0.5,
0.08453729748725891
],
[
0.5,
0,
0.1654627025127411
],
[
0.5,
0.5,
0.91546273231... | {
"a": 4.256704330444336,
"b": 4.256704330444336,
"c": 13.523048400878906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | CaSi2 | hard_negative | false | null | 0 | 0.028904 | -0.397967 | true | [
"metallic"
] | null |
mp-884 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
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,
0.3365478515625
],
[
0,
0,
0.0865478664636612
],
[
0,
0.5,
0.1634521335363388
],
[
0,
0,
0.9134521484375
],
[
... | {
"a": 4.322151184082031,
"b": 4.322151184082031,
"c": 13.398418426513672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | NdSi2 | hard_negative | false | null | 0 | 0 | -0.637268 | true | [
"metallic"
] | null |
mp-936219 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 12 | 2 | [
[
0,
0,
0.8010666370391846
],
[
0,
0,
0.19893334805965424
],
[
0.5,
0,
0.9489333629608154
],
[
0,
0.5,
0.05106665566563606
],
[
0.5,
0.5,
0.30106666684150696
],
[
0.5,
0.5,
0.6989333629608154
],
[
0,
0.5,
0.4... | {
"a": 5.156864166259766,
"b": 5.156864166259766,
"c": 13.224691390991211,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 141 | K2O | general_inorganic | false | null | 0.111 | 0.039456 | -1.194422 | false | [
"oxide"
] | null |
mp-9830 | [
"P",
"Nb"
] | [
41,
41,
41,
41,
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,
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"alpha": 90,
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} | 141 | NbP | hard_negative | false | null | 0 | 0.602063 | -0.3866 | true | [
"metallic"
] | null |
mp-1080859 | [
"Se",
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... | 96 | 2 | [
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[
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} | 142 | CeSe2 | general_inorganic | false | null | 0.7833 | 0.529737 | -1.409391 | false | null | null |
mp-11051 | [
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... | 64 | 2 | [
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} | 142 | NaSn | general_inorganic | false | null | 0.3429 | 0 | -0.265618 | false | null | null |
mp-11054 | [
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... | 64 | 2 | [
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[
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"alpha": 90,
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} | 142 | RbSn | general_inorganic | false | null | 0.8779 | 0 | -0.27865 | false | null | null |
mp-11055 | [
"Sn",
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... | 64 | 2 | [
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"alpha": 90,
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} | 142 | CsSn | general_inorganic | false | null | 0.8723 | 0.001261 | -0.406183 | false | null | null |
mp-1188303 | [
"Rh",
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45,
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45
] | 40 | 2 | [
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[
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"alpha": 90,
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} | 142 | Sn4Rh | hard_negative | false | null | 0 | 0 | -0.270286 | true | [
"metallic"
] | null |
mp-1195785 | [
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... | 128 | 2 | [
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[
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"alpha": 90,
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} | 142 | NaP7 | general_inorganic | false | null | 1.7429 | 0 | -0.190906 | false | null | null |
mp-1199056 | [
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... | 64 | 2 | [
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... | {
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} | 142 | RbGe | general_inorganic | false | null | 1.2867 | 0.013163 | -0.178555 | false | null | null |
mp-1199496 | [
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... | 160 | 2 | [
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[
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} | 142 | Cd3As2 | hard_negative | false | null | 0 | 0.058049 | -0.007791 | true | [
"metallic"
] | null |
mp-1200287 | [
"Si",
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... | 64 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 142 | RbSi | general_inorganic | false | null | 1.159 | 0.013411 | 0.007798 | false | null | null |
mp-1201508 | [
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... | 64 | 2 | [
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[
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]... | {
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"alpha": 90,
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"gamma": 90
} | 142 | KSi | general_inorganic | false | null | 1.5811 | 0.014797 | -0.122511 | false | null | null |
mp-1201758 | [
"K",
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... | 64 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 142 | KGe | general_inorganic | false | null | 1.0097 | 0.009402 | -0.192743 | false | null | null |
mp-1212538 | [
"Na",
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... | 96 | 2 | [
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],
[
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"alpha": 90,
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"gamma": 90
} | 142 | Na2Sn | hard_negative | false | null | 0.0578 | 0.115477 | -0.133948 | false | null | null |
mp-1214946 | [
"O",
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] | [
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] | 24 | 2 | [
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[
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[
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... | {
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"c": 12.056825637817383,
"alpha": 90,
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"gamma": 90
} | 142 | AgO2 | hard_negative | false | null | 0 | 0.305964 | -0.006272 | true | [
"oxide",
"metallic"
] | null |
mp-1267 | [
"C",
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] | 32 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 142 | NaC | general_inorganic | false | null | 3.1659 | 0.231464 | 0.231464 | false | null | null |
mp-1573 | [
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] | 48 | 2 | [
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[
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"alpha": 90,
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} | 142 | Sn2Pd | hard_negative | false | null | 0 | 0.007037 | -0.327521 | true | [
"metallic"
] | null |
mp-21525 | [
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... | 64 | 2 | [
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[
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0.625
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"c": 19.63479995727539,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | RbPb | general_inorganic | false | null | 0.5688 | 0 | -0.217142 | false | null | null |
mp-21526 | [
"K",
"Pb"
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19,
19,
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82,
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82,
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... | 64 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | KPb | general_inorganic | false | null | 0.5708 | 0 | -0.362189 | false | null | null |
mp-243 | [
"C",
"K"
] | [
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19,
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19,
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6,
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 2 | [
[
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[
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[
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[
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[
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | KC | general_inorganic | false | null | 3.2749 | 0.266063 | 0.240058 | false | null | null |
mp-27161 | [
"Zn",
"I"
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53,
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53,
53,
53,
53,
... | 96 | 2 | [
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[
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | ZnI2 | general_inorganic | false | null | 2.9118 | 0 | -0.872177 | false | [
"halide"
] | null |
mp-27687 | [
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15,
15,
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15... | 128 | 2 | [
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[
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[
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... | {
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} | 142 | LiP7 | electrolyte_relevant | true | 16 | 1.6882 | 0 | -0.190701 | false | [
"li",
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] | null |
mp-29629 | [
"Be",
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4... | 160 | 2 | [
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[
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} | 142 | Be3P2 | general_inorganic | false | null | 0.1453 | 0.083509 | -0.147853 | false | null | null |
mp-30140 | [
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... | 96 | 2 | [
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[
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... | {
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} | 142 | BeI2 | general_inorganic | false | null | 4.1443 | 0 | -0.83635 | false | [
"halide"
] | null |
mp-30792 | [
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... | 64 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 142 | NaPb | general_inorganic | false | null | 0.1566 | 0 | -0.269951 | false | null | null |
mp-31277 | [
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77,
77,
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77
] | 40 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 142 | Sn4Ir | hard_negative | false | null | 0 | 0.027021 | -0.15946 | true | [
"metallic"
] | null |
mp-542374 | [
"K",
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... | 64 | 2 | [
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[
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} | 142 | KSn | general_inorganic | false | null | 0.7321 | 0 | -0.280998 | false | null | null |
mp-555165 | [
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... | 96 | 2 | [
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[
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[
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[
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... | {
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"alpha": 90,
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} | 142 | SiO2 | general_inorganic | false | null | 5.7614 | 0.022974 | -3.249857 | false | [
"oxide",
"silicate"
] | null |
mp-570974 | [
"Be",
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... | 96 | 2 | [
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[
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[
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... | {
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"alpha": 90,
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} | 142 | BeCl2 | general_inorganic | false | null | 6.5139 | 0 | -1.846175 | false | [
"halide"
] | null |
mp-571406 | [
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... | 96 | 2 | [
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[
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"alpha": 90,
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} | 142 | Ga2Pt | hard_negative | false | null | 0 | 0.009186 | -0.571864 | true | [
"metallic"
] | null |
mp-583213 | [
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... | 96 | 2 | [
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[
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[
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[
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"alpha": 90,
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} | 142 | HgI2 | general_inorganic | false | null | 1.5513 | 0.000027 | -0.56459 | false | [
"halide"
] | null |
mp-622213 | [
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... | 96 | 2 | [
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[
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"alpha": 90,
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} | 142 | GeS2 | general_inorganic | false | null | 2.1393 | 0.015484 | -0.647878 | false | [
"sulfide"
] | null |
mp-647579 | [
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... | 96 | 2 | [
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[
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... | {
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"alpha": 90,
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} | 142 | ZnBr2 | general_inorganic | false | null | 3.2214 | 0 | -1.267659 | false | [
"halide"
] | null |
mp-669566 | [
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... | 64 | 2 | [
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0.9319406151771545
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[
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0,
0.06805936247110367
],
[
0,
0.5,
0.06805936247110367
],
[
0,
0,
0.31805935502052307
],
[
0.5,
0,
0.9319406151771545
],
[
0.5,
0.5,
0.18194064497947693
],
[
0.5,
0.5,
... | {
"a": 5.638086795806885,
"b": 5.638086795806885,
"c": 33.513431549072266,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | ZnAu3 | hard_negative | false | null | 0 | 0 | -0.158002 | true | [
"metallic"
] | null |
mp-697135 | [
"H",
"S"
] | [
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 48 | 2 | [
[
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],
[
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],
[
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0.701122522354126
],
[
0.7176644802093506,
0.07731450349092484,
0.2011224925518036... | {
"a": 9.011896133422852,
"b": 9.011896133422852,
"c": 12.246602058410645,
"alpha": 90,
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"gamma": 90
} | 142 | H2S | general_inorganic | false | null | 3.5201 | 0.045978 | -0.124777 | false | [
"sulfide"
] | null |
mp-866482 | [
"Si",
"Cs"
] | [
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55,
55,
55,
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55,
55,
55,
55,
55,
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14,
14,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 2 | [
[
0.75,
0.14098511636257172,
0.625
],
[
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0.125
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[
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[
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[
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[
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]... | {
"a": 11.420425415039062,
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"c": 18.60089683532715,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | CsSi | general_inorganic | false | null | 1.2112 | 0.013201 | -0.138511 | false | null | null |
mp-866501 | [
"Ge",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
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55,
55,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 64 | 2 | [
[
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[
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[
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[
0.8582428693771362,
0.75,
0.375
],
[
0.14175713062286377,
0.25,
0.375
]... | {
"a": 11.546357154846191,
"b": 11.546357154846191,
"c": 18.768964767456055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | CsGe | general_inorganic | false | null | 0.9828 | 0.01976 | -0.185675 | false | null | null |
mp-985707 | [
"Co",
"Sn"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
... | 64 | 2 | [
[
0,
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],
[
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],
[
0,
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],
[
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0,
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[
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0,
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],
[
0.5,
0.5,
0.46015098690986633
],
[
0,
0.5,
0.... | {
"a": 6.301136016845703,
"b": 6.301136016845703,
"c": 34.096214294433594,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 142 | CoSn3 | hard_negative | false | null | 0 | 0 | -0.049153 | true | [
"metallic"
] | null |
mp-1187792 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
16,
16,
16
] | 9 | 2 | [
[
0.706234872341156,
0.6718490123748779,
0.07931514829397202
],
[
0.9656140804290771,
0.293765127658844,
0.07931514829397202
],
[
0.3379225432872772,
0.3747217059135437,
0.6109843850135803
],
[
0.03679914399981499,
0.6620774269104004,
0.6109843850135803
... | {
"a": 7.128511428833008,
"b": 7.128511428833008,
"c": 6.266931056976318,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Tl2S | general_inorganic | false | null | 0.958 | 0.001531 | -0.503586 | false | [
"sulfide"
] | null |
mp-1189328 | [
"Ti",
"Ni"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 18 | 2 | [
[
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],
[
0.3333333432674408,
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],
[
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],
[
0.3362196683883667,
0.34816431999206543,
0.3602440059185028
],
[
0.011944666504859924,
... | {
"a": 7.2505950927734375,
"b": 7.2505950927734375,
"c": 5.390459060668945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | TiNi | hard_negative | false | null | 0 | 0.022365 | -0.37349 | true | [
"metallic"
] | null |
mp-1228882 | [
"As",
"Rh"
] | [
33,
33,
33,
33,
33,
33,
33,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 19 | 2 | [
[
0,
0,
0.587664008140564
],
[
0.28651198744773865,
0.8416029810905457,
0.749875009059906
],
[
0.15839700400829315,
0.444909006357193,
0.749875009059906
],
[
0.5550910234451294,
0.713487982749939,
0.749875009059906
],
[
0.7152079939842224,
0.16... | {
"a": 9.406991004943848,
"b": 9.406991004943848,
"c": 3.727078914642334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | As7Rh12 | hard_negative | false | null | 0 | 0.060303 | -0.474032 | true | [
"metallic"
] | null |
mp-557546 | [
"O",
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] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.9923179745674133,
0.6940690279006958,
0.7717540264129639
],
[
0.3059310019016266,
0.2982490062713623,
0.7717540264129639
],
[
0.7017509937286377,
0.007681999821215868,
0.7717540264129639
],
[
0.35547301173210144,
0.04225200042128563,
0.2695240080356598... | {
"a": 5.435364723205566,
"b": 5.435364723205566,
"c": 15.040000915527344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Fe2O3 | hard_negative | false | null | 0 | 0.527797 | -1.179294 | true | [
"oxide",
"metallic"
] | null |
mp-571558 | [
"Br",
"Hg"
] | [
80,
80,
80,
35,
35,
35,
35,
35,
35
] | 9 | 2 | [
[
0.3333333432674408,
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],
[
0,
0,
0.4722070097923279
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[
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],
[
0.011499333195388317,
0.3410816788673401,
0.24563999474048615
],
[
0.9894923567771912,
... | {
"a": 7.183842182159424,
"b": 7.183842182159424,
"c": 6.826969146728516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | HgBr2 | general_inorganic | false | null | 1.6827 | 0.043486 | -0.785284 | false | [
"halide"
] | null |
mp-773884 | [
"O",
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] | [
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83,
83,
83,
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83,
83,
83,
83,
83,
83,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 98 | 2 | [
[
0.145223006606102,
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],
[
0.36956900358200073,
0.933650016784668,
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],
[
0.5121899843215942,
0.8298839926719666,
0.01691499911248684
],
[
0.843513011932373,
0.8547769784927368,
0.31921398639678955
... | {
"a": 14.725808143615723,
"b": 14.725808143615723,
"c": 9.00257396697998,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Bi19O30 | hard_negative | false | null | 0 | 0.049856 | -1.567449 | true | [
"oxide",
"metallic"
] | null |
mp-776922 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
8,
8,
8
] | 9 | 2 | [
[
0.6603593230247498,
0.000682666664943099,
0.8552160263061523
],
[
0.0014293333515524864,
0.325928658246994,
0.4566099941730499
],
[
0.6740713119506836,
0.6755006909370422,
0.4566099941730499
],
[
0.3403233289718628,
0.33964067697525024,
0.855216026306152... | {
"a": 7.392798900604248,
"b": 7.392798900604248,
"c": 6.612188816070557,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Rb2O | general_inorganic | false | null | 0.1921 | 0.002575 | -1.130593 | false | [
"oxide"
] | null |
mp-776952 | [
"O",
"Na"
] | [
11,
11,
11,
11,
11,
11,
8,
8,
8
] | 9 | 2 | [
[
0.2652229964733124,
0.9220020174980164,
0.07842899858951569
],
[
0.6750689744949341,
0.07294599711894989,
0.5736780166625977
],
[
0.3978770077228546,
0.32493099570274353,
0.5736780166625977
],
[
0.07799799740314484,
0.3432210087776184,
0.0784289985895156... | {
"a": 6.193782329559326,
"b": 6.193782329559326,
"c": 3.7087080478668213,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Na2O | general_inorganic | false | null | 1.5089 | 0.079519 | -1.34622 | false | [
"oxide"
] | null |
mp-849083 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
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0.6666666865348816,
0.7420560121536255
],
[
0.3333333432674408,
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],
[
0,
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0.9954469799995422
],
[
0.6666666865348816,
0.3333333432674408,
0.2511439919471741
],
[
0.6666666865348816,
... | {
"a": 5.953768730163574,
"b": 5.953768730163574,
"c": 10.942723274230957,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | Cr2S3 | hard_negative | false | null | 0 | 0.027706 | -0.965672 | true | [
"sulfide",
"metallic"
] | null |
mp-998929 | [
"O",
"K"
] | [
19,
19,
19,
19,
19,
19,
8,
8,
8
] | 9 | 2 | [
[
0.4078390598297119,
0.0003754666540771723,
0.07334303110837936
],
[
0.26094427704811096,
0.2618262469768524,
0.5711991786956787
],
[
0.0008819733047857881,
0.7390557527542114,
0.5711991786956787
],
[
0.9996245503425598,
0.40746361017227173,
0.07334303110... | {
"a": 6.9578728675842285,
"b": 6.9578728675842285,
"c": 4.185845851898193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 143 | K2O | general_inorganic | false | null | 1.8534 | 0.059394 | -1.174484 | false | [
"oxide"
] | null |
mp-21688 | [
"S",
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] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 45 | 2 | [
[
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0.47245365381240845,
0.17967599630355835
],
[
0.5275463461875916,
0.006911666598170996,
0.5130093097686768
],
[
0.9930883049964905,
0.520634651184082,
0.8463426828384399
],
[
0.43273234367370605,
0.9629566669464111,
0.1624089926481247... | {
"a": 6.644821643829346,
"b": 6.644821643829346,
"c": 15.774362564086914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 144 | Fe7S8 | hard_negative | false | null | 0 | 0.165682 | -0.609767 | true | [
"sulfide",
"metallic"
] | null |
mp-571195 | [
"Zn",
"Te"
] | [
30,
30,
30,
52,
52,
52
] | 6 | 2 | [
[
0.6605880260467529,
0.6393629908561707,
0.6931650042533875
],
[
0.9787750244140625,
0.33941200375556946,
0.35983166098594666
],
[
0.36063700914382935,
0.02122499980032444,
0.026498332619667053
],
[
0.647042989730835,
0.6707329750061035,
0.443502008914947... | {
"a": 4.372633934020996,
"b": 4.372633934020996,
"c": 10.704961776733398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 144 | ZnTe | general_inorganic | false | null | 1.069 | 0.003689 | -0.680474 | false | null | null |
mp-971683 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0.8367210030555725,
0.9718379974365234,
0.32183998823165894
],
[
0.30802398920059204,
0.44439101219177246,
0.3329769968986511
],
[
0.8377050161361694,
0.4463280141353607,
0.3450239896774292
],
[
0.5536720156669617,
0.3913770020008087,
0.6783573627471924
... | {
"a": 4.715893268585205,
"b": 4.715893268585205,
"c": 10.188959121704102,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 144 | C3N4 | general_inorganic | false | null | 2.2166 | 0.121676 | 0.121676 | false | null | null |
mp-1192099 | [
"B",
"O"
] | [
5,
5,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.543388307094574,
0.358063668012619,
0.38453298807144165
],
[
0.6419363617897034,
0.18532466888427734,
0.051199667155742645
],
[
0.8146753311157227,
0.45661166310310364,
0.7178663611412048
],
[
0.210616335272789,
0.6937486529350281,
0.3726620078086853
... | {
"a": 6.616462707519531,
"b": 6.616462707519531,
"c": 9.033870697021484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 145 | BO3 | hard_negative | false | null | 0 | 0.835463 | -0.913322 | true | [
"oxide",
"metallic"
] | null |
mp-531687 | [
"F",
"Nd"
] | [
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60,
60,
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60,
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60,
60,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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... | 69 | 2 | [
[
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],
[
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0.5840950012207031
],
[
0.9998030066490173,
0.6565729975700378,
0.9165980219841003
],
[
0.3404789865016937,
0.9996899962425232,
0.08404199779033661... | {
"a": 7.082770347595215,
"b": 7.082770347595215,
"c": 21.81109619140625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 145 | Nd6F17 | general_inorganic | false | null | 0.6975 | 0.101361 | -4.286478 | false | [
"halide"
] | null |
mp-1194842 | [
"P",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
... | 78 | 2 | [
[
0.3097786605358124,
0.8158313035964966,
0.247380331158638
],
[
0.5060526728630066,
0.6902213096618652,
0.247380331158638
],
[
0.18416866660118103,
0.4939473271369934,
0.247380331158638
],
[
0.36916467547416687,
0.10417333245277405,
0.220293328166008
],... | {
"a": 10.085095405578613,
"b": 10.085095405578613,
"c": 14.57660961151123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Mo12P | hard_negative | false | null | 0 | 0.507102 | 0.399843 | true | [
"metallic"
] | null |
mp-1198800 | [
"Pd",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 132 | 2 | [
[
0.35538166761398315,
0.01377333328127861,
0.006160333286970854
],
[
0.9862266778945923,
0.34160834550857544,
0.006160333286970854
],
[
0.6583916544914246,
0.6446183323860168,
0.006160333286970854
],
[
0.989874005317688,
0.679252028465271,
0.1723210066556... | {
"a": 7.980086803436279,
"b": 7.980086803436279,
"c": 43.740638732910156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Bi3Pd8 | hard_negative | false | null | 0 | 0.01465 | -0.229938 | true | [
"metallic"
] | null |
mp-1219306 | [
"C",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 24 | 2 | [
[
0,
0,
0.38534998893737793
],
[
0.2560960054397583,
0.02513900026679039,
0.5881749987602234
],
[
0.7690430283546448,
0.7439039945602417,
0.5881749987602234
],
[
0.9748610258102417,
0.2309570014476776,
0.5881749987602234
],
[
0,
0,
0.721632... | {
"a": 8.4002685546875,
"b": 8.4002685546875,
"c": 8.368755340576172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Si5C3 | general_inorganic | false | null | 0.7307 | 0.87321 | 0.64375 | false | null | null |
mp-1228988 | [
"Al",
"Ag"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
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47,
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47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
... | 60 | 2 | [
[
0,
0,
0.6907919049263
],
[
0.2131323665380478,
0.30146273970603943,
0.10438654571771622
],
[
0.031870584934949875,
0.5783362984657288,
0.7710531949996948
],
[
0.42166373133659363,
0.4535343050956726,
0.7710531949996948
],
[
0.3333333432674408,
... | {
"a": 9.844685554504395,
"b": 9.844685554504395,
"c": 11.980757713317871,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | AlAg3 | hard_negative | false | null | 0 | 0 | -0.072475 | true | [
"metallic"
] | null |
mp-1247924 | [
"Al",
"Te"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 30 | 2 | [
[
0.9923166632652283,
0.334700345993042,
0.5116333365440369
],
[
0,
0,
0.6294986605644226
],
[
0.665299654006958,
0.6576163172721863,
0.5116333365440369
],
[
0.34238365292549133,
0.007683333475142717,
0.5116333365440369
],
[
0.6589833498001099,
... | {
"a": 7.323629856109619,
"b": 7.323629856109619,
"c": 21.600181579589844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Al2Te3 | general_inorganic | false | null | 0.683 | 0.079664 | -0.479361 | false | null | null |
mp-1247927 | [
"Al",
"Se"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0.015320000238716602,
0.34220799803733826,
0.3875040113925934
],
[
0.6666666865348816,
0.3333333432674408,
0.4907073378562927
],
[
0.32688799500465393,
0.9846799969673157,
0.3875040113925934
],
[
0.6577919721603394,
0.6731119751930237,
0.3875040113925934... | {
"a": 6.900722980499268,
"b": 6.900722980499268,
"c": 19.997783660888672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Al2Se3 | general_inorganic | false | null | 0.9578 | 0.080221 | -0.928602 | false | null | null |
mp-31503 | [
"Mg",
"Sn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 84 | 2 | [
[
0.8378874063491821,
0.7652402520179749,
0.41546908020973206
],
[
0.23475974798202515,
0.07264716923236847,
0.41546908020973206
],
[
0.9273528456687927,
0.16211257874965668,
0.41546908020973206
],
[
0.16630873084068298,
0.24109631776809692,
0.578511655330... | {
"a": 13.181171417236328,
"b": 13.181171417236328,
"c": 13.338784217834473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Mg9Sn5 | hard_negative | false | null | 0 | 0.005285 | -0.155846 | true | [
"metallic"
] | null |
mp-32742 | [
"N",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
7,
7,
7,
7,
7,
7,
... | 123 | 2 | [
[
0.4307233393192291,
0.0910106673836708,
0.3183446526527405
],
[
0.3416763246059418,
0.4305116534233093,
0.6802666783332825
],
[
0,
0,
0.020834000781178474
],
[
0.41082999110221863,
0.8421900272369385,
0.3203969895839691
],
[
0.4911433458328247,
... | {
"a": 15.089499473571777,
"b": 15.089499473571777,
"c": 9.205120086669922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | U16N25 | hard_negative | false | null | 0 | 0.003022 | -1.742102 | true | [
"metallic"
] | null |
mp-505363 | [
"P",
"Pd"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 60 | 2 | [
[
0.5178463459014893,
0.8588786721229553,
0.3587936758995056
],
[
0.8077880144119263,
0.9923009872436523,
0.692126989364624
],
[
0.6743656396865845,
0.14882034063339233,
0.02546033263206482
],
[
0.9881319999694824,
0.18222099542617798,
0.2594220042228699
... | {
"a": 12.10033130645752,
"b": 12.10033130645752,
"c": 7.167933464050293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | P3Pd7 | hard_negative | false | null | 0 | 0 | -0.472956 | true | [
"metallic"
] | null |
mp-556516 | [
"S",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
... | 81 | 2 | [
[
0.4522613286972046,
0.5731216669082642,
0.30670565366744995
],
[
0.7961456775665283,
0.8828773498535156,
0.9684163331985474
],
[
0.5309243202209473,
0.4374086558818817,
0.12972566485404968
],
[
0.12190300226211548,
0.5459989905357361,
0.9730849862098694
... | {
"a": 12.615400314331055,
"b": 12.615400314331055,
"c": 19.109325408935547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Tl2S | general_inorganic | false | null | 0.7668 | 0 | -0.505116 | false | [
"sulfide"
] | null |
mp-680057 | [
"Pd",
"Sb"
] | [
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 132 | 2 | [
[
0,
0,
0.23353800177574158
],
[
0.3333333432674408,
0.6666666865348816,
0.23965266346931458
],
[
0,
0,
0.07530199736356735
],
[
0.98240065574646,
0.654792308807373,
0.1605253368616104
],
[
0.6808590292930603,
0.6867830157279968,
0.32627201... | {
"a": 7.724021911621094,
"b": 7.724021911621094,
"c": 43.679561614990234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Sb3Pd8 | hard_negative | false | null | 0 | 0.000323 | -0.447482 | true | [
"metallic"
] | null |
mp-759526 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
... | 195 | 2 | [
[
0.683633029460907,
0.5175399780273438,
0.4984450042247772
],
[
0.9922073483467102,
0.8458326458930969,
0.8308846950531006
],
[
0.9386213421821594,
0.5663436651229858,
0.38601866364479065
],
[
0.8536253571510315,
0.007792666554450989,
0.8308846950531006
... | {
"a": 14.73349380493164,
"b": 14.73349380493164,
"c": 18.021207809448242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 146 | Bi2O3 | general_inorganic | false | null | 1.8235 | 0.033538 | -1.60819 | false | [
"oxide"
] | null |
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