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-1220501 | [
"C",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.29306066036224365
],
[
0.3333333432674408,
0.6666666865348816,
0.04171066731214523
],
[
0.6666666865348816,
0.3333333432674408,
0.12445533275604248
],
[
0,
0,
0.20566199719905853
],
[
0,
0,
0.6263... | {
"a": 3.1559643745422363,
"b": 3.1559643745422363,
"c": 30.8669376373291,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Nb4C3 | hard_negative | false | null | 0 | 0.088417 | -0.511311 | true | [
"metallic"
] | null |
mp-1221203 | [
"Na",
"Tl"
] | [
11,
11,
11,
11,
11,
11,
11,
11,
11,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2917206585407257
],
[
0,
0,
0.005289999768137932
],
[
0.3333333432674408,
0.6666666865348816,
0.1612103283405304
],
[
0,
0,
0.6250540018081665
],
[
0.6666666865348816,
0.3333333432674408,
0.338623... | {
"a": 5.377389907836914,
"b": 5.377389907836914,
"c": 26.074783325195312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Na3Tl4 | hard_negative | false | null | 0 | 0.024783 | -0.121669 | true | [
"metallic"
] | null |
mp-1222489 | [
"Li",
"Ga"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 51 | 2 | [
[
0.6048254370689392,
0.8024126887321472,
0.9193801879882812
],
[
0.1975872963666916,
0.8024126887321472,
0.9193801879882812
],
[
0.1975872963666916,
0.3951745927333832,
0.9193801879882812
],
[
0.2714920938014984,
0.1357460469007492,
0.25271350145339966
... | {
"a": 8.341816902160645,
"b": 8.341816902160645,
"c": 16.691896438598633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Li3Ga14 | hard_negative | true | 9 | 0 | 0.009588 | -0.181211 | true | [
"li",
"metallic"
] | null |
mp-1222752 | [
"Y",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
39,
39,
39,
39,
39,
39,
39,
39,
39
] | 18 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2787986695766449
],
[
0,
0,
0.11111699789762497
],
[
0.6666666865348816,
0.3333333432674408,
0.2212093323469162
],
[
0,
0,
0.6121320128440857
],
[
0.6666666865348816,
0.3333333432674408,
0.4444503... | {
"a": 3.675276517868042,
"b": 3.675276517868042,
"c": 54.14911651611328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | LaY | hard_negative | false | null | 0 | 0.05973 | 0.05973 | true | [
"metallic"
] | null |
mp-1224319 | [
"Ge",
"As"
] | [
32,
32,
32,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.05543966591358185
],
[
0,
0,
0.38877299427986145
],
[
0.6666666865348816,
0.3333333432674408,
0.7221063375473022
],
[
0.6666666865348816,
0.3333333432674408,
0.22006432712078094
],
[
0,
0,
0.10980... | {
"a": 3.7701799869537354,
"b": 3.7701799869537354,
"c": 21.95320701599121,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | GeAs3 | hard_negative | false | null | 0 | 0.094589 | 0.047771 | true | [
"metallic"
] | null |
mp-1224383 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7
] | 15 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.3324073255062103
],
[
0.6666666865348816,
0.3333333432674408,
0.11024833470582962
],
[
0,
0,
0.22289399802684784
],
[
0.3333333432674408,
0.6666666865348816,
0.6657406687736511
],
[
0.3333333432674408,
... | {
"a": 3.1880600452423096,
"b": 3.1880600452423096,
"c": 23.895845413208008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Hf3N2 | hard_negative | false | null | 0 | 0.094392 | -1.589035 | true | [
"metallic"
] | null |
mp-1224391 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 21 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.04103270545601845
],
[
0.3333333432674408,
0.6666666865348816,
0.2916642129421234
],
[
0,
0,
0.20929335057735443
],
[
0.6666666865348816,
0.3333333432674408,
0.12691272795200348
],
[
0,
0,
0.37436... | {
"a": 3.174541711807251,
"b": 3.174541711807251,
"c": 31.607816696166992,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Hf4N3 | hard_negative | false | null | 0 | 0.043494 | -1.725376 | true | [
"metallic"
] | null |
mp-1225318 | [
"Mn",
"In"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
... | 156 | 2 | [
[
0,
0,
0.8470079898834229
],
[
0.7744346857070923,
0.5488693118095398,
0.3857773244380951
],
[
0.7744346857070923,
0.2255653291940689,
0.3857773244380951
],
[
0.4511306583881378,
0.2255653291940689,
0.3857773244380951
],
[
0,
0,
0.59592401... | {
"a": 13.078763961791992,
"b": 13.078763961791992,
"c": 15.975332260131836,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Mn3In | hard_negative | false | null | 0 | 0.221061 | 0.221061 | true | [
"metallic"
] | null |
mp-1225654 | [
"Cl",
"Cu"
] | [
29,
29,
29,
17,
17,
17
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.653960645198822
],
[
0,
0,
0.9872940182685852
],
[
0.6666666865348816,
0.3333333432674408,
0.3206273317337036
],
[
0.3333333432674408,
0.6666666865348816,
0.9123726487159729
],
[
0,
0,
0.245706006... | {
"a": 3.834317922592163,
"b": 3.834317922592163,
"c": 9.205678939819336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CuCl | general_inorganic | false | null | 0.5569 | 0.004516 | -0.498003 | false | [
"halide"
] | null |
mp-1225769 | [
"Cu",
"Ge"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
32,
32,
32,
32,
32,
32
] | 21 | 2 | [
[
0,
0,
0.2552269995212555
],
[
0.6666666865348816,
0.3333333432674408,
0.074433334171772
],
[
0,
0,
0.12493599951267242
],
[
0.6666666865348816,
0.3333333432674408,
0.20447833836078644
],
[
0.3333333432674408,
0.6666666865348816,
0.0453776... | {
"a": 4.113626003265381,
"b": 4.113626003265381,
"c": 19.753494262695312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Cu5Ge2 | hard_negative | false | null | 0 | 0.073871 | 0.073871 | true | [
"metallic"
] | null |
mp-1226250 | [
"Cr",
"Mo"
] | [
24,
24,
24,
42,
42,
42,
42,
42,
42,
42,
42,
42
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.2097773402929306
],
[
0.3333333432674408,
0.6666666865348816,
0.5431106686592102
],
[
0,
0,
0.8764439821243286
],
[
0,
0,
0.13105066120624542
],
[
0.6666666865348816,
0.3333333432674408,
0.0400910... | {
"a": 2.9292593002319336,
"b": 2.9292593002319336,
"c": 24.6917781829834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CrMo3 | hard_negative | false | null | 0 | 0.447414 | 0.447414 | true | [
"metallic"
] | null |
mp-1226960 | [
"Ce",
"Er"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
68,
68,
68,
68,
68,
68,
68,
68,
68
] | 18 | 2 | [
[
0,
0,
0.0003260000084992498
],
[
0.3333333432674408,
0.6666666865348816,
0.1665646731853485
],
[
0.3333333432674408,
0.6666666865348816,
0.05478966608643532
],
[
0.6666666865348816,
0.3333333432674408,
0.3336593210697174
],
[
0,
0,
0.4998... | {
"a": 3.5455880165100098,
"b": 3.5455880165100098,
"c": 50.193756103515625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CeEr | hard_negative | false | null | 0 | 0.061629 | 0.061629 | true | [
"metallic"
] | null |
mp-1227077 | [
"Pd",
"Cd"
] | [
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,
48,
48,
48,
48,
48,
48,
48,
48,
... | 153 | 2 | [
[
0,
0,
0.6042305827140808
],
[
0.9297411441802979,
0.8594822883605957,
0.46435070037841797
],
[
0.9297411441802979,
0.07025887072086334,
0.46435070037841797
],
[
0.14051774144172668,
0.07025887072086334,
0.46435070037841797
],
[
0.2381124645471573... | {
"a": 14.225698471069336,
"b": 14.225698471069336,
"c": 17.376489639282227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Cd43Pd8 | hard_negative | false | null | 0 | 0.003223 | -0.130108 | true | [
"metallic"
] | null |
mp-1227290 | [
"Sb",
"Bi"
] | [
83,
83,
83,
51,
51,
51
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.898634135723114
],
[
0,
0,
0.231967493891716
],
[
0.6666666865348816,
0.3333333432674408,
0.5653008222579956
],
[
0,
0,
0.7680311799049377
],
[
0.6666666865348816,
0.3333333432674408,
0.1013644933... | {
"a": 4.452591419219971,
"b": 4.452591419219971,
"c": 11.925448417663574,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | BiSb | general_inorganic | false | null | 0.1101 | 0 | -0.006925 | false | null | null |
mp-1227319 | [
"Sb",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
83,
51,
51,
51
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.21779648959636688
],
[
0,
0,
0.11362780630588531
],
[
0.3333333432674408,
0.6666666865348816,
0.28500622510910034
],
[
0.3333333432674408,
0.6666666865348816,
0.5511298179626465
],
[
0.6666666865348816,
... | {
"a": 4.494309902191162,
"b": 4.494309902191162,
"c": 24.255599975585938,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Bi3Sb | hard_negative | false | null | 0 | 0.006645 | 0.003182 | true | [
"metallic"
] | null |
mp-1227357 | [
"Be",
"Cu"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 36 | 2 | [
[
0.1674003154039383,
0.8325996994972229,
0.3960169851779938
],
[
0.49956974387168884,
0.5004302263259888,
0.5617787837982178
],
[
0.1674003154039383,
0.3348006308078766,
0.3960169851779938
],
[
0.49956974387168884,
0.9991394877433777,
0.5617787837982178
... | {
"a": 4.187199592590332,
"b": 4.187199592590332,
"c": 20.50973892211914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Be3Cu | hard_negative | false | null | 0 | 0.000413 | -0.104868 | true | [
"metallic"
] | null |
mp-1228630 | [
"B",
"P"
] | [
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,
15,
15,
15
] | 42 | 2 | [
[
0.6660659909248352,
0.83303302526474,
0.02839300036430359
],
[
0.1669670045375824,
0.83303302526474,
0.02839300036430359
],
[
0.1669670045375824,
0.3339340090751648,
0.02839300036430359
],
[
0.9843613505363464,
0.4921806752681732,
0.3057366609573364
],... | {
"a": 5.834812641143799,
"b": 5.834812641143799,
"c": 11.822978019714355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | B13P | hard_negative | false | null | 0 | 0.118848 | -0.044264 | true | [
"metallic"
] | null |
mp-1228640 | [
"B",
"S"
] | [
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,
16,
16,
16
] | 39 | 2 | [
[
0.5494019985198975,
0.7747009992599487,
0.2786889970302582
],
[
0.22529900074005127,
0.45059800148010254,
0.2786889970302582
],
[
0.22529900074005127,
0.7747009992599487,
0.2786889970302582
],
[
0.11433866620063782,
0.5571693181991577,
0.0518733337521553... | {
"a": 5.5916218757629395,
"b": 5.5916218757629395,
"c": 12.340143203735352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | B12S | general_inorganic | false | null | 1.7964 | 0.07554 | -0.018665 | false | [
"sulfide"
] | null |
mp-1228795 | [
"P",
"As"
] | [
33,
33,
33,
15,
15,
15
] | 6 | 2 | [
[
0,
0,
0.22747699916362762
],
[
0.6666666865348816,
0.3333333432674408,
0.5608103275299072
],
[
0.3333333432674408,
0.6666666865348816,
0.8941436409950256
],
[
0.6666666865348816,
0.3333333432674408,
0.10585633665323257
],
[
0.3333333432674408,
... | {
"a": 3.6852643489837646,
"b": 3.6852643489837646,
"c": 9.9788236618042,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | AsP | hard_negative | false | null | 0 | 0.083087 | 0.083087 | true | [
"metallic"
] | null |
mp-13456 | [
"S",
"Zn"
] | [
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
] | 30 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.0666450634598732
],
[
0,
0,
0.13330575823783875
],
[
0.3333333432674408,
0.6666666865348816,
0.19999070465564728
],
[
0,
0,
0.2666792869567871
],
[
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0.3333333432674408,
0.333275... | {
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"c": 46.71183395385742,
"alpha": 90,
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"gamma": 120
} | 160 | ZnS | general_inorganic | false | null | 2.0416 | 0.000805 | -0.961894 | false | [
"sulfide"
] | null |
mp-13870 | [
"Se",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0,
0,
0.08326905965805054
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[
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0.25013455748558044
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[
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[
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... | {
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"c": 39.68489456176758,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | TaSe2 | hard_negative | false | null | 0 | 0.012584 | -0.91947 | true | [
"metallic"
] | null |
mp-1388847 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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0.4914723336696625,
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],
[
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],
[
0.982944667339325,
0.4914723336696625,
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... | {
"a": 5.88761568069458,
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"c": 14.075495719909668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CrO2 | general_inorganic | false | null | 0.5338 | 0.190655 | -1.857046 | false | [
"oxide"
] | null |
mp-1407373 | [
"O",
"Ni"
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
0.5027260184288025,
0.4972740113735199,
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[
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0.005452000070363283,
0.12538400292396545
],
[
0.9945480227470398,
0.4972740113735199,
0.12538400292396545... | {
"a": 5.728079795837402,
"b": 5.728079795837402,
"c": 13.87363052368164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NiO2 | hard_negative | false | null | 0 | 0.325867 | -0.488272 | true | [
"oxide",
"metallic"
] | null |
mp-1407587 | [
"O",
"Mn"
] | [
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25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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[
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[
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0.12400899827480316
],
[
0.66666668653488... | {
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"b": 5.840175628662109,
"c": 14.80637264251709,
"alpha": 90,
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"gamma": 120
} | 160 | MnO2 | hard_negative | false | null | 0 | 0.226573 | -1.595955 | true | [
"oxide",
"metallic"
] | null |
mp-1408285 | [
"O",
"Ti"
] | [
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22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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[
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],
[
0.510599672794342,
0.021199332550168037,
0.1204363331198692... | {
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"c": 14.281098365783691,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | TiO2 | general_inorganic | false | null | 2.4461 | 0.18747 | -3.320585 | false | [
"oxide"
] | null |
mp-1412582 | [
"O",
"V"
] | [
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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[
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[
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],
[
0.510179340839386,
0.02035866677761078,
0.12099666893482208
],
... | {
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"c": 14.307535171508789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | VO2 | hard_negative | false | null | 0.0704 | 0.257146 | -2.265322 | false | [
"oxide"
] | null |
mp-1434 | [
"S",
"Mo"
] | [
42,
42,
42,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
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[
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[
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[
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[
0,
0,
0.2532957... | {
"a": 3.1843037605285645,
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"c": 19.4462947845459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | MoS2 | general_inorganic | false | null | 1.2042 | 0 | -0.966143 | false | [
"sulfide"
] | null |
mp-1443203 | [
"O",
"Fe"
] | [
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36 | 2 | [
[
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],
[
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],
[
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],
[
0.6771060228347778,
0.8385530114173889,
0.2079949975013733... | {
"a": 5.952343940734863,
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"c": 14.07726001739502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | FeO2 | hard_negative | false | null | 0 | 0.309132 | -1.113444 | true | [
"oxide",
"metallic"
] | null |
mp-1547 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
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0.7542477250099182,
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],
[
0.9124189615249634,
0.8248379230499268,
0.48446908593177795
],
[
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0.4209143817424774,
0.8178024291992188
],
[
0.17516207695007324,
0.08758103847503662,
0.48446908593177795... | {
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"b": 9.504281997680664,
"c": 3.1265769004821777,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NiS | hard_negative | false | null | 0 | 0.014182 | -0.610665 | true | [
"sulfide",
"metallic"
] | null |
mp-15651 | [
"Ni",
"Se"
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
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0.9148849844932556,
0.9076808094978333
],
[
0.751781702041626,
0.503563404083252,
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],
[
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0.9148849844932556,
0.9076808094978333
],
[
0.49643656611442566,
0.24821828305721283,
0.24101413786411285
... | {
"a": 9.9458589553833,
"b": 9.9458589553833,
"c": 3.315967321395874,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NiSe | hard_negative | false | null | 0 | 0 | -0.329133 | true | [
"metallic"
] | null |
mp-16226 | [
"S",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
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],
[
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[
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],
[
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],
[
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... | {
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"b": 3.3598246574401855,
"c": 37.401302337646484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | TaS2 | hard_negative | false | null | 0 | 0.002436 | -1.378637 | true | [
"sulfide",
"metallic"
] | null |
mp-18377 | [
"S",
"Zn"
] | [
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30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 60 | 2 | [
[
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],
[
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[
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],
[
0.3333333432674408,
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0.166... | {
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"c": 94.41226959228516,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | ZnS | general_inorganic | false | null | 2.0462 | 0.052285 | -0.910413 | false | [
"sulfide"
] | null |
mp-19907 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15 | 2 | [
[
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0,
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],
[
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],
[
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],
[
0.3333333432674408,
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0.4168596565723419
],
[
0.3333333432674408,
... | {
"a": 4.16177225112915,
"b": 4.16177225112915,
"c": 29.131839752197266,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | In2Se3 | hard_negative | false | null | 0 | 0.317433 | -0.369254 | true | [
"metallic"
] | null |
mp-19954 | [
"Al",
"Cr"
] | [
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
24,
24,
24,
24,
24,
... | 78 | 2 | [
[
0,
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],
[
0.42967933416366577,
0.21483966708183289,
0.5682766437530518
],
[
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0.8815063238143921,
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],
[
0.11849366873502731,
0.23698733747005463,
0.23494333028793335
],
[
0.518635988235473... | {
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"b": 12.883968353271484,
"c": 7.79137659072876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Al8Cr5 | hard_negative | false | null | 0 | 0.080617 | -0.047902 | true | [
"metallic"
] | null |
mp-22691 | [
"Se",
"In"
] | [
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0,
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],
[
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],
[
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[
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],
[
0.3333333432674408,
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0.7770... | {
"a": 4.046685218811035,
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"c": 25.825572967529297,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | InSe | general_inorganic | false | null | 0.6375 | 0.000425 | -0.676302 | false | null | null |
mp-23162 | [
"Cl",
"Zr"
] | [
40,
40,
40,
17,
17,
17,
17,
17,
17
] | 9 | 2 | [
[
0,
0,
0.0000721100004739128
],
[
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],
[
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],
[
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],
[
0,
0,
0.2477... | {
"a": 3.4048104286193848,
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"c": 19.976781845092773,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | ZrCl2 | general_inorganic | false | null | 1.0479 | 0 | -1.878606 | false | [
"halide"
] | null |
mp-27658 | [
"Li",
"B"
] | [
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3,
3,
3,
3,
3,
3,
3,
3,
3,
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3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 27 | 2 | [
[
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0.5221733450889587,
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],
[
0.47782665491104126,
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],
[
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],
[
0.3333333432674408,
0.6666666865348816,
0.45367968082427... | {
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"b": 6.413136005401611,
"c": 9.149101257324219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Li5B4 | hard_negative | true | 15 | 0 | 0.653139 | 0.453416 | true | [
"li",
"metallic"
] | null |
mp-27945 | [
"O",
"Bi"
] | [
83,
83,
83,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
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],
[
0,
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],
[
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],
[
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],
[
0,
0,
0.26772... | {
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"c": 9.366986274719238,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | BiO | hard_negative | false | null | 0 | 0.485484 | -0.882622 | true | [
"oxide",
"metallic"
] | null |
mp-32750 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24 | 2 | [
[
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],
[
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[
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],
[
0,
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],
[
0.3333333432674408,
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0.3963... | {
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"b": 4.247430801391602,
"c": 41.817752838134766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | CuI | general_inorganic | false | null | 1.1643 | 0.00747 | -0.335948 | false | [
"halide"
] | null |
mp-32899 | [
"Li",
"S"
] | [
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3,
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3... | 99 | 2 | [
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} | 160 | Li2S | electrolyte_relevant | true | 66 | 1.8754 | 0.075129 | -1.428324 | false | [
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mp-33046 | [
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} | 160 | TiN | hard_negative | false | null | 0 | 0.074482 | -1.868186 | true | [
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mp-35216 | [
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} | 160 | BiTe3 | hard_negative | false | null | 0 | 0.037764 | -0.133736 | true | [
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mp-543011 | [
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} | 160 | ZnS | general_inorganic | false | null | 2.0396 | 0.012631 | -0.950068 | false | [
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mp-555410 | [
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} | 160 | ZnS | general_inorganic | false | null | 2.064 | 0.001127 | -0.961571 | false | [
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mp-556468 | [
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} | 160 | ZnS | general_inorganic | false | null | 2.0329 | 0.01159 | -0.951108 | false | [
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mp-559374 | [
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} | 160 | TiS3 | hard_negative | false | null | 0 | 0.541798 | -0.799944 | true | [
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mp-570572 | [
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} | 160 | C3N4 | general_inorganic | false | null | 1.413 | 0.147268 | 0.147268 | false | null | null |
mp-570641 | [
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} | 160 | SiC | general_inorganic | false | null | 1.6998 | 0.009269 | -0.296677 | false | null | null |
mp-570690 | [
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} | 160 | SiC | general_inorganic | false | null | 1.6644 | 0.008368 | -0.297579 | false | null | null |
mp-570804 | [
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} | 160 | SiC | general_inorganic | false | null | 1.8433 | 0.031696 | -0.274251 | false | null | null |
mp-574663 | [
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} | 160 | CdI2 | general_inorganic | false | null | 2.4557 | 0.037636 | -0.789447 | false | [
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mp-579102 | [
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... | 159 | 2 | [
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[
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} | 160 | Sm32O21 | hard_negative | false | null | 0 | 0.198454 | -2.351892 | true | [
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] | null |
mp-581258 | [
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} | 160 | ZnS | general_inorganic | false | null | 2.0381 | 0.011879 | -0.950819 | false | [
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mp-624397 | [
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} | 160 | SiC | general_inorganic | false | null | 2.0034 | 0.031763 | -0.274183 | false | null | null |
mp-627401 | [
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} | 160 | CdI2 | general_inorganic | false | null | 2.3874 | 0.009183 | -0.8179 | false | [
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mp-684606 | [
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} | 160 | Cu27Se20 | hard_negative | false | null | 0 | 0.054897 | -0.133802 | true | [
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mp-684964 | [
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16,
16,
16,
... | 93 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.02970866672694683
],
[
0,
0,
0.16104233264923096
],
[
0.6666666865348816,
0.3333333432674408,
0.19156832993030548
],
[
0,
0,
0.2103196680545807
],
[
0.3333333432674408,
0.6666666865348816,
0.22817... | {
"a": 3.7019479274749756,
"b": 3.7019479274749756,
"c": 165.10284423828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Cu11S20 | hard_negative | false | null | 0 | 0.28103 | 0.083892 | true | [
"sulfide",
"metallic"
] | null |
mp-685056 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
29,
16,
16,
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16,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 75 | 2 | [
[
0,
0,
0.031285930424928665
],
[
0,
0,
0.1720239520072937
],
[
0,
0,
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],
[
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0.22404219210147858
],
[
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0.24489207565784454
],
[
0,
... | {
"a": 3.6175167560577393,
"b": 3.6175167560577393,
"c": 139.14163208007812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Cu9S16 | hard_negative | false | null | 0 | 0.576964 | 0.376959 | true | [
"sulfide",
"metallic"
] | null |
mp-685189 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
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29,
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
... | 144 | 2 | [
[
0.6666666865348816,
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],
[
0,
0,
0.9871140122413635
],
[
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0.9687716960906982
],
[
0.6666666865348816,
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0.9510863423347473
],
[
0,
0,
0.93409597... | {
"a": 4.037113666534424,
"b": 4.037113666534424,
"c": 187.904541015625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Cu29Se19 | hard_negative | false | null | 0 | 0.095057 | -0.092854 | true | [
"metallic"
] | null |
mp-755483 | [
"O",
"Al"
] | [
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4737279415130615
],
[
0.6666666865348816,
0.3333333432674408,
0.6400729417800903
],
[
0,
0,
0.8070612549781799
],
[
0.3333333432674408,
0.6666666865348816,
0.9734062552452087
],
[
0.6666666865348816,
... | {
"a": 3.0016865730285645,
"b": 3.0016865730285645,
"c": 17.300142288208008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | Al2O3 | general_inorganic | false | null | 4.0029 | 0.103078 | -3.323472 | false | [
"oxide"
] | null |
mp-7581 | [
"Se",
"Mo"
] | [
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.00009329333261121064
],
[
0.3333333432674408,
0.6666666865348816,
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[
0,
0,
0.6667599678039551
],
[
0.3333333432674408,
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0.08051125705242157
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[
0,
0,
0.253... | {
"a": 3.3201370239257812,
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"c": 20.57935905456543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | MoSe2 | general_inorganic | false | null | 1.362 | 0.000688 | -0.749249 | false | null | null |
mp-7597 | [
"Se",
"Nb"
] | [
41,
41,
41,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0,
0,
0.3324984014034271
],
[
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0.3333333432674408,
0.6658317446708679
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[
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0.9991650581359863
],
[
0.3333333432674408,
0.6666666865348816,
0.24952156841754913
],
[
0.6666666865348816,
... | {
"a": 3.499526262283325,
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"c": 20.12741470336914,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NbSe2 | hard_negative | false | null | 0 | 0.000109 | -0.983334 | true | [
"metallic"
] | null |
mp-7834 | [
"Se",
"Ta"
] | [
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 9 | 2 | [
[
0,
0,
0.00006207000114955008
],
[
0.6666666865348816,
0.3333333432674408,
0.333395391702652
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[
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],
[
0,
0,
0.2511090040206909
],
[
0.3333333432674408,
0.6666666865348816,
0.08249... | {
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"b": 3.4718081951141357,
"c": 20.217803955078125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | TaSe2 | hard_negative | false | null | 0 | 0.000764 | -0.93129 | true | [
"metallic"
] | null |
mp-966 | [
"S",
"Nb"
] | [
41,
41,
41,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.33306482434272766
],
[
0.3333333432674408,
0.6666666865348816,
0.6663981676101685
],
[
0,
0,
0.9997314810752869
],
[
0,
0,
0.25113645195961
],
[
0.3333333432674408,
0.6666666865348816,
0.081798046... | {
"a": 3.369534492492676,
"b": 3.369534492492676,
"c": 19.072460174560547,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | NbS2 | hard_negative | false | null | 0 | 0.001809 | -1.346732 | true | [
"sulfide",
"metallic"
] | null |
mp-9813 | [
"S",
"W"
] | [
74,
74,
74,
16,
16,
16,
16,
16,
16
] | 9 | 2 | [
[
0,
0,
0.000667869986500591
],
[
0.6666666865348816,
0.3333333432674408,
0.33400121331214905
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[
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0.6666666865348816,
0.6673345565795898
],
[
0.3333333432674408,
0.6666666865348816,
0.08077898621559143
],
[
0,
0,
0.2539... | {
"a": 3.184866428375244,
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"c": 19.469402313232422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 160 | WS2 | general_inorganic | false | null | 1.6021 | 0.000884 | -0.882696 | false | [
"sulfide"
] | null |
mp-1172859 | [
"O",
"P"
] | [
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
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15,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 84 | 2 | [
[
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0.7724353075027466,
0.8504913449287415
],
[
0.2772056758403778,
0.5047703385353088,
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],
[
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0.8504913449287415
],
[
0.3333333432674408,
0.6666666865348816,
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... | {
"a": 10.62773323059082,
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"c": 15.414277076721191,
"alpha": 90,
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"gamma": 120
} | 161 | P2O5 | general_inorganic | false | null | 0.2201 | 1.818075 | -0.63097 | false | [
"oxide",
"phosphate"
] | null |
mp-1975094 | [
"Sb",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
51,
51,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 42 | 2 | [
[
0.37373819947242737,
0.49946272373199463,
0.25013458728790283
],
[
0.8338705897331238,
0.5409421324729919,
0.9168012142181396
],
[
0.8338705897331238,
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0.41680124402046204
],
[
0.12572453916072845,
0.626261830329895,
0.250134587287902... | {
"a": 13.155773162841797,
"b": 13.155773162841797,
"c": 7.891776084899902,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 161 | U3Sb4 | hard_negative | false | null | 0 | 0 | -0.628167 | true | [
"metallic"
] | null |
mp-31135 | [
"Si",
"Te"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 162 | 2 | [
[
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],
[
0.06286799907684326,
0.48736700415611267,
0.10565900057554245
],
[
0.4244990050792694,
0.9371320009231567,
0.10565900057554245
],
[
0.17929966747760773,
0.27046534419059753,
0.93899232149124... | {
"a": 14.881412506103516,
"b": 14.881412506103516,
"c": 18.395849227905273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 161 | Si19Te8 | general_inorganic | false | null | 0.8927 | 0.015168 | 0.015168 | false | null | null |
mp-556660 | [
"C",
"O"
] | [
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6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 48 | 2 | [
[
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[
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],
[
0.23481999337673187,
0.2611530125141144,
0.22357499599456787
],
[
0.026333000510931015,
0.7651799917221069,
0.2235749959945678... | {
"a": 9.68896198272705,
"b": 9.68896198272705,
"c": 13.331140518188477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 161 | CO | general_inorganic | false | null | 5.8483 | 0.677299 | -0.649244 | false | [
"oxide"
] | null |
mp-570738 | [
"Ga",
"I"
] | [
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31,
31,
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31,
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31,
31,
31,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
... | 108 | 2 | [
[
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],
[
0.6668550968170166,
0.14268575608730316,
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],
[
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0.3331449031829834,
0.7283417582511902
],
[
0.5239809155464172,
0.8575026392936707,
0.5616750717163086
... | {
"a": 25.965778350830078,
"b": 25.965778350830078,
"c": 7.601261615753174,
"alpha": 90,
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"gamma": 120
} | 161 | GaI2 | general_inorganic | false | null | 2.4744 | 0 | -0.727731 | false | [
"halide"
] | null |
mp-650841 | [
"Ga",
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] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
... | 108 | 2 | [
[
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],
[
0.48173055052757263,
0.13219790160655975,
0.7137261629104614
],
[
0.31737998127937317,
0.44816258549690247,
0.09565749019384384
],
[
0.31737998127937317,
0.8692173957824707,
0.595657467842... | {
"a": 21.786415100097656,
"b": 21.786415100097656,
"c": 8.669321060180664,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 161 | GaBr2 | general_inorganic | false | null | 3.3609 | 0.001961 | -1.131814 | false | [
"halide"
] | null |
mp-651723 | [
"C",
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] | [
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6,
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6,
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6,
6,
6,
6,
6,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 54 | 2 | [
[
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],
[
0.642100989818573,
0.47329598665237427,
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],
[
0.5267040133476257,
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],
[
0.8311949968338013,
0.357899010181427,
0.2911800146102905
... | {
"a": 9.094197273254395,
"b": 9.094197273254395,
"c": 11.668502807617188,
"alpha": 90,
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"gamma": 120
} | 161 | C5N4 | general_inorganic | false | null | 5.8888 | 0.565153 | 0.565153 | false | null | null |
mp-669525 | [
"Pd",
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] | [
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46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
... | 132 | 2 | [
[
0,
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],
[
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[
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],
[
0.6666666865348816,
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],
[
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... | {
"a": 7.802949905395508,
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"c": 45.043121337890625,
"alpha": 90,
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"gamma": 120
} | 161 | Sb3Pd8 | hard_negative | false | null | 0 | 0.154835 | -0.29297 | true | [
"metallic"
] | null |
mp-1079438 | [
"N",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
7,
7,
7
] | 9 | 2 | [
[
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],
[
0,
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],
[
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0,
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],
[
0.3336383104324341,
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],
[
0,
0.666361689567565... | {
"a": 5.296572208404541,
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"c": 4.939182758331299,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Ta2N | hard_negative | false | null | 0 | 0 | -1.027915 | true | [
"metallic"
] | null |
mp-1079585 | [
"N",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
7,
7,
7
] | 9 | 2 | [
[
0,
0.3341667950153351,
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],
[
0.3341667950153351,
0,
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],
[
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],
[
0,
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],
[
0.6658331751823425,
0,
0.2477015... | {
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"c": 5.012124061584473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Nb2N | hard_negative | false | null | 0 | 0 | -0.982904 | true | [
"metallic"
] | null |
mp-1080316 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18 | 2 | [
[
0,
0.6637169718742371,
0.27104100584983826
],
[
0.6637169718742371,
0,
0.27104100584983826
],
[
0.33628299832344055,
0.33628299832344055,
0.27104100584983826
],
[
0,
0.33628299832344055,
0.7289590239524841
],
[
0.33628299832344055,
0,
0.7... | {
"a": 14.334317207336426,
"b": 14.334317207336426,
"c": 5.809652805328369,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | CeSe2 | hard_negative | false | null | 0 | 0.631997 | -1.307131 | true | [
"metallic"
] | null |
mp-1080866 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.4665897786617279,
0.31149980425834656,
0.780203640460968
],
[
0.8449100255966187,
0.5334101915359497,
0.780203640460968
],
[
0.6885002255439758,
0.15508998930454254,
0.780203640460968
],
[
0.5334101915359497,
0.8449100255966187,
0.780203640460968
],
... | {
"a": 18.848548889160156,
"b": 18.848548889160156,
"c": 7.603543281555176,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | CeSe2 | general_inorganic | false | null | 0.8144 | 0.524993 | -1.414135 | false | null | null |
mp-1182868 | [
"O",
"Al"
] | [
13,
13,
8,
8,
8,
8,
8,
8
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.609560489654541,
0,
0.7813429832458496
],
[
0.390439510345459,
0.390439510345459,
0.7813429832458496
],
[
0,
0.609560489654541,
0.781342983245... | {
"a": 5.422799587249756,
"b": 5.422799587249756,
"c": 4.019635200500488,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | AlO3 | hard_negative | false | null | 0 | 0.654956 | -1.486639 | true | [
"oxide",
"metallic"
] | null |
mp-1215783 | [
"Zr",
"Sn"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50
] | 17 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
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0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.7281435132026672,
0,
0.23513999581336975
]... | {
"a": 8.720653533935547,
"b": 8.720653533935547,
"c": 5.9205522537231445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Zr10Sn7 | hard_negative | false | null | 0 | 0.005831 | -0.643361 | true | [
"metallic"
] | null |
mp-1220831 | [
"Ge",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32
] | 17 | 2 | [
[
0,
0.7358329892158508,
0.23010100424289703
],
[
0.26416701078414917,
0.26416701078414917,
0.23010100424289703
],
[
0.7358329892158508,
0,
0.23010100424289703
],
[
0,
0.26416701078414917,
0.7698990106582642
],
[
0.7358329892158508,
0.735832989... | {
"a": 7.841214179992676,
"b": 7.841214179992676,
"c": 5.433351039886475,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Nb10Ge7 | hard_negative | false | null | 0 | 0.00818 | -0.454577 | true | [
"metallic"
] | null |
mp-1221436 | [
"Cl",
"Mo"
] | [
42,
17,
17,
17,
17,
17,
17
] | 7 | 2 | [
[
0,
0,
0.5
],
[
0.30360713601112366,
0.30360713601112366,
0.26628798246383667
],
[
0,
0.696392834186554,
0.26628798246383667
],
[
0.696392834186554,
0,
0.26628798246383667
],
[
0,
0.30360713601112366,
0.7337120175361633
],
[
0.3036... | {
"a": 6.173476219177246,
"b": 6.173476219177246,
"c": 5.665919303894043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | MoCl6 | general_inorganic | false | null | 1.0942 | 0 | -0.842982 | false | [
"halide"
] | null |
mp-1221517 | [
"Cl",
"Mo"
] | [
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 15 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6745910048484802,
0,
0.12111300230026245
],
[
0.3254089951515198,
0.3254089951515198,
0.12111300230026245
],
[
0,
0... | {
"a": 5.764973163604736,
"b": 5.764973163604736,
"c": 12.234684944152832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | MoCl4 | hard_negative | false | null | 0 | 0.088513 | -0.919885 | true | [
"halide",
"metallic"
] | null |
mp-248 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
7,
7,
7
] | 9 | 2 | [
[
0,
0.6697444915771484,
0.747996985912323
],
[
0.6697444915771484,
0,
0.747996985912323
],
[
0.33025550842285156,
0.33025550842285156,
0.747996985912323
],
[
0.6697444915771484,
0.6697444915771484,
0.252003014087677
],
[
0,
0.33025550842285156... | {
"a": 4.752260208129883,
"b": 4.752260208129883,
"c": 4.3205671310424805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Fe2N | hard_negative | false | null | 0 | 0.060406 | -0.149362 | true | [
"metallic"
] | null |
mp-27819 | [
"O",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
8,
8
] | 8 | 2 | [
[
0.6888417601585388,
0.6888417601585388,
0.2205018252134323
],
[
0,
0.6888417601585388,
0.7794981598854065
],
[
0.6888417601585388,
0,
0.7794981598854065
],
[
0.3111582398414612,
0.3111582398414612,
0.7794981598854065
],
[
0,
0.311158239841461... | {
"a": 5.327059268951416,
"b": 5.327059268951416,
"c": 4.973976135253906,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Ag3O | hard_negative | false | null | 0 | 0.020162 | -0.216564 | true | [
"oxide",
"metallic"
] | null |
mp-27908 | [
"N",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 34 | 2 | [
[
0.49284031987190247,
0.6656136512756348,
0.7476850152015686
],
[
0.1727733314037323,
0.5071596503257751,
0.7476850152015686
],
[
0.6656136512756348,
0.1727733314037323,
0.2523150146007538
],
[
0.8272266387939453,
0.49284031987190247,
0.2523150146007538
... | {
"a": 9.411454200744629,
"b": 9.411454200744629,
"c": 4.307816982269287,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Fe12N5 | hard_negative | false | null | 0 | 0.026315 | -0.158987 | true | [
"metallic"
] | null |
mp-33090 | [
"N",
"V"
] | [
23,
23,
23,
23,
23,
23,
7,
7,
7
] | 9 | 2 | [
[
0.6622011065483093,
0,
0.7554112672805786
],
[
0.6622011065483093,
0.6622011065483093,
0.244588702917099
],
[
0,
0.3377988934516907,
0.244588702917099
],
[
0,
0.6622011065483093,
0.7554112672805786
],
[
0.3377988934516907,
0.3377988934516907,... | {
"a": 4.887218952178955,
"b": 4.887218952178955,
"c": 4.526322841644287,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | V2N | hard_negative | false | null | 0 | 0 | -1.082968 | true | [
"metallic"
] | null |
mp-548170 | [
"O",
"U"
] | [
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 11 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6812490224838257,
0.6812490224838257,
0.15854300558567047
],
[
0.3187510073184967,
0,
0.15854300558567047
],
[
0,
0.3... | {
"a": 6.471148490905762,
"b": 6.471148490905762,
"c": 4.175387859344482,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | U3O8 | hard_negative | false | null | 0 | 0.248358 | -3.461322 | true | [
"oxide",
"metallic"
] | null |
mp-556963 | [
"O",
"Si"
] | [
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
] | 36 | 2 | [
[
0.8502730131149292,
0.5388259887695312,
0.7830020189285278
],
[
0.688552975654602,
0.5388259887695312,
0.21699799597263336
],
[
0.31144699454307556,
0.8502730131149292,
0.21699799597263336
],
[
0.688552975654602,
0.149727001786232,
0.7830020189285278
]... | {
"a": 11.741190910339355,
"b": 11.741190910339355,
"c": 4.447083950042725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | SiO2 | general_inorganic | false | null | 5.4127 | 0.149605 | -3.123227 | false | [
"oxide",
"silicate"
] | null |
mp-557194 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0,
0.6593319773674011,
0.33791300654411316
],
[
0.6593319773674011,
0,
0.33791300654411316
],
[
0.3406679928302765,
0,
0.6620870232582092
],
[
0.3406679928302765,
0.3406679928302765,
0.33791300654411316
],
[
0,
0.3406679928302765,
0.66208... | {
"a": 8.784467697143555,
"b": 8.784467697143555,
"c": 4.298230171203613,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | SiO2 | hard_negative | false | null | 0 | 1.262009 | -2.010822 | true | [
"oxide",
"silicate",
"metallic"
] | null |
mp-567354 | [
"Cl",
"Ti"
] | [
22,
22,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6430400013923645,
0.6430400013923645,
0.7780709862709045
],
[
0.3569599986076355,
0.3569599986076355,
0.22192899882793427
],
[
0,
0.35695999860763... | {
"a": 6.138476848602295,
"b": 6.138476848602295,
"c": 6.350038051605225,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | TiCl3 | hard_negative | false | null | 0 | 0.028368 | -1.778814 | true | [
"halide",
"metallic"
] | null |
mp-567397 | [
"C",
"W"
] | [
74,
74,
74,
74,
74,
74,
6,
6,
6
] | 9 | 2 | [
[
0.6679739952087402,
0.6679739952087402,
0.2478960007429123
],
[
0.33202600479125977,
0.33202600479125977,
0.7521039843559265
],
[
0,
0.33202600479125977,
0.2478960007429123
],
[
0.33202600479125977,
0,
0.2478960007429123
],
[
0.6679739952087402,
... | {
"a": 5.256854057312012,
"b": 5.256854057312012,
"c": 4.779411792755127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | W2C | hard_negative | false | null | 0 | 0.083284 | -0.019076 | true | [
"metallic"
] | null |
mp-569005 | [
"Cl",
"Mo"
] | [
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 30 | 2 | [
[
0.8272579908370972,
0.6545159816741943,
0
],
[
0.17274200916290283,
0.8272579908370972,
0
],
[
0.17274200916290283,
0.34548401832580566,
0
],
[
0.8272579908370972,
0.17274200916290283,
0
],
[
0.34548401832580566,
0.17274200916290283,
0
... | {
"a": 12.398429870605469,
"b": 12.398429870605469,
"c": 6.100142955780029,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | MoCl4 | hard_negative | false | null | 0 | 0 | -1.008398 | true | [
"halide",
"metallic"
] | null |
mp-569157 | [
"I",
"Bi"
] | [
83,
83,
53,
53,
53,
53,
53,
53
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.3415362238883972,
0,
0.7511782050132751
],
[
0,
0.3415362238883972,
0.7511782050132751
],
[
0,
0.6584637761116028,
0.24882178008556366
],
... | {
"a": 7.664266109466553,
"b": 7.664266109466553,
"c": 7.24033784866333,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | BiI3 | general_inorganic | false | null | 2.4854 | 0.002606 | -0.763781 | false | [
"halide"
] | null |
mp-569339 | [
"Cu",
"Sn"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50
] | 26 | 2 | [
[
0.31811049580574036,
0,
0.5547710061073303
],
[
0,
0,
0.6612470149993896
],
[
0,
0.6818894743919373,
0.4452289938926697
],
[
0,
0.31655749678611755,
0.23267599940299988
],
[
0.6834424734115601,
0.6834424734115601,
0.23267599940299988
],... | {
"a": 7.224798202514648,
"b": 7.224798202514648,
"c": 8.780264854431152,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Cu10Sn3 | hard_negative | false | null | 0 | 0.203657 | 0.203657 | true | [
"metallic"
] | null |
mp-569391 | [
"Cl",
"Zr"
] | [
40,
40,
17,
17,
17,
17,
17,
17
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6625199913978577,
0.6625199913978577,
0.22842100262641907
],
[
0.33748000860214233,
0.33748000860214233,
0.7715790271759033
],
[
0,
0.337480008602... | {
"a": 6.259467601776123,
"b": 6.259467601776123,
"c": 6.618216037750244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | ZrCl3 | hard_negative | false | null | 0 | 0.070235 | -1.889996 | true | [
"halide",
"metallic"
] | null |
mp-8780 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
7,
7,
7
] | 9 | 2 | [
[
0,
0.6739881634712219,
0.7471956610679626
],
[
0.6739881634712219,
0,
0.7471956610679626
],
[
0.32601186633110046,
0.32601186633110046,
0.7471956610679626
],
[
0.6739881634712219,
0.6739881634712219,
0.25280436873435974
],
[
0,
0.326011866331... | {
"a": 4.751369476318359,
"b": 4.751369476318359,
"c": 4.375837802886963,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Cr2N | hard_negative | false | null | 0 | 0.244667 | -0.254791 | true | [
"metallic"
] | null |
mp-882 | [
"O",
"Ti"
] | [
22,
22,
22,
22,
22,
22,
8
] | 7 | 2 | [
[
0.6688615083694458,
0.6688615083694458,
0.26073387265205383
],
[
0,
0.6688615083694458,
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],
[
0.6688615083694458,
0,
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],
[
0.3311384916305542,
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],
[
0,
0.33113849163055... | {
"a": 5.104790687561035,
"b": 5.104790687561035,
"c": 4.730549335479736,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 162 | Ti6O | hard_negative | false | null | 0 | 0.011734 | -0.904961 | true | [
"oxide",
"metallic"
] | null |
mp-1080373 | [
"Se",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.29293468594551086,
0.9508271217346191,
0.4236026406288147
],
[
0.6578924059867859,
0.7070652842521667,
0.4236026406288147
],
[
0.04917287826538086,
0.3421075642108917,
0.4236026406288147
],
[
0.3421075642108917,
0.04917287826538086,
0.9236026406288147
... | {
"a": 13.673187255859375,
"b": 13.673187255859375,
"c": 11.7888765335083,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 163 | CeSe2 | general_inorganic | false | null | 0.7945 | 0.531028 | -1.4081 | false | null | null |
mp-1189023 | [
"Cr",
"Se"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.013372790068387985
],
[
0.3333333432674408,
0.6666666865... | {
"a": 6.336421966552734,
"b": 6.336421966552734,
"c": 11.773232460021973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 163 | Cr2Se3 | hard_negative | false | null | 0 | 0.001268 | -0.80916 | true | [
"metallic"
] | null |
mp-1208273 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5054253935813904
],
[
0.3333333432674408,
0.6666666865348816,
0.494574636220932
],
[
0.6666666865348816,
0.3333333432674408,
0.9945746064186096
],
[
0.3333333432674408,
0.6666666865348816,
0.005425369832664728
... | {
"a": 6.293343544006348,
"b": 6.293343544006348,
"c": 11.964592933654785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 163 | Ti2Se3 | hard_negative | false | null | 0 | 0.012456 | -1.453851 | true | [
"metallic"
] | null |
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