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-27821 | [
"P",
"Ag"
] | [
47,
47,
47,
47,
47,
47,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 28 | 2 | [
[
0.7918800115585327,
0.5,
0.03288346156477928
],
[
0.08832570165395737,
0.5,
0.8004501461982727
],
[
0.5006199479103088,
0.5,
0.0057913800701498985
],
[
0.2918800115585327,
0,
0.03288346156477928
],
[
0.5883256793022156,
0,
0.8004501461982... | {
"a": 13.02619743347168,
"b": 7.581440448760986,
"c": 6.621761322021484,
"alpha": 90,
"beta": 118.92047882080078,
"gamma": 90
} | 8 | Ag3P11 | general_inorganic | false | null | 0.8306 | 0 | -0.046167 | false | null | null |
mp-30180 | [
"Al",
"Mo"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
42,
42,
42,
42,
42,
42
] | 30 | 2 | [
[
0.8376070261001587,
0,
0.4799099862575531
],
[
0.4825400114059448,
0,
0.841152012348175
],
[
0.822095513343811,
0.5768945217132568,
0.3038179874420166
],
[
0.32209551334381104,
0.9231054782867432,
0.3038179874420166
],
[
0.6660190224647522,
0... | {
"a": 5.27677583694458,
"b": 17.841684341430664,
"c": 5.238313674926758,
"alpha": 90,
"beta": 99.97710418701172,
"gamma": 90
} | 8 | Al4Mo | hard_negative | false | null | 0 | 0.022488 | -0.288511 | true | [
"metallic"
] | null |
mp-30336 | [
"Al",
"W"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
74,
74,
74,
74,
74,
74
] | 30 | 2 | [
[
0.6468520164489746,
0.5,
0.5139833092689514
],
[
0.5044876933097839,
0,
0.15230143070220947
],
[
0.6559685468673706,
0.9230127334594727,
0.6892513632774353
],
[
0.15596851706504822,
0.5769872665405273,
0.6892513632774353
],
[
0.815178632736206,
... | {
"a": 5.23768424987793,
"b": 17.683704376220703,
"c": 5.198555946350098,
"alpha": 90,
"beta": 99.69857788085938,
"gamma": 90
} | 8 | Al4W | hard_negative | false | null | 0 | 0.020917 | -0.160683 | true | [
"metallic"
] | null |
mp-32580 | [
"Ga",
"Te"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.554144024848938,
0.5,
0.3488990068435669
],
[
0.5729699730873108,
0.5,
0.8348379731178284
],
[
0.8047869801521301,
0.5,
0.7238190174102783
],
[
0.8193420171737671,
0,
0.4678640067577362
],
[
0.0541439987719059,
0,
0.3488990068435669
]... | {
"a": 14.21765422821045,
"b": 4.175638198852539,
"c": 14.86070442199707,
"alpha": 90,
"beta": 97.85285949707031,
"gamma": 90
} | 8 | Ga2Te3 | hard_negative | false | null | 0 | 0.139346 | -0.262891 | true | [
"metallic"
] | null |
mp-32591 | [
"O",
"Al"
] | [
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,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
... | 160 | 2 | [
[
0.16458599269390106,
0,
0.08329900354146957
],
[
0.00003199999991920777,
0,
0.006585000082850456
],
[
0.9953060150146484,
0,
0.1906919926404953
],
[
0.41977599263191223,
0.25597599148750305,
0.08276999741792679
],
[
0.3474380075931549,
0,
... | {
"a": 9.744332313537598,
"b": 5.676732063293457,
"c": 27.540870666503906,
"alpha": 90,
"beta": 90.63766479492188,
"gamma": 90
} | 8 | Al2O3 | general_inorganic | false | null | 3.1998 | 0.057097 | -3.369454 | false | [
"oxide"
] | null |
mp-32958 | [
"F",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 30 | 2 | [
[
0.0003330000035930425,
0,
0.9987990260124207
],
[
0.3994530141353607,
0,
0.19196000695228577
],
[
0.2976270020008087,
0.5,
0.3993859887123108
],
[
0.19970500469207764,
0,
0.09961199760437012
],
[
0.20025700330734253,
0,
0.5999540090560913... | {
"a": 27.503705978393555,
"b": 3.8876819610595703,
"c": 7.6343674659729,
"alpha": 90,
"beta": 98.00227355957031,
"gamma": 90
} | 8 | Sm2F | hard_negative | false | null | 0 | 0.199068 | -1.786848 | true | [
"halide",
"metallic"
] | null |
mp-557881 | [
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 72 | 2 | [
[
0.5999114513397217,
0.6016295552253723,
0.3080490231513977
],
[
0.5999114513397217,
0.3983704447746277,
0.3080490231513977
],
[
0.8060247302055359,
0.10284010320901871,
0.32998213171958923
],
[
0.6461915373802185,
0.7568541765213013,
0.10369168221950531
... | {
"a": 10.418128967285156,
"b": 15.120687484741211,
"c": 8.931583404541016,
"alpha": 90,
"beta": 105.48303985595703,
"gamma": 90
} | 8 | SiO2 | general_inorganic | false | null | 5.6379 | 0.020218 | -3.252613 | false | [
"oxide",
"silicate"
] | null |
mp-612405 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.35742250084877014,
0.7502905130386353,
0.6817650198936462
],
[
0.6061099767684937,
0,
0.6707389950752258
],
[
0.10887899994850159,
0,
0.6816359758377075
],
[
0.35742250084877014,
0.24970950186252594,
0.6817650198936462
],
[
0.36001598834991455,... | {
"a": 10.22291374206543,
"b": 5.977625846862793,
"c": 5.100766181945801,
"alpha": 90,
"beta": 106.50684356689453,
"gamma": 90
} | 8 | Fe3O4 | general_inorganic | false | null | 0.3799 | 0.174738 | -1.467904 | false | [
"oxide"
] | null |
mp-612918 | [
"Ge",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
[
0.8347679972648621,
0.5,
0.0969960018992424
],
[
0.6597679853439331,
0,
0.9030150175094604
],
[
0.8395915031433105,
0.5,
0.4038650095462799
],
[
0.6593549847602844,
0,
0.5976070165634155
],
[
0.5546259880065918,
0.5,
0.25173598527908325
... | {
"a": 10.702620506286621,
"b": 4.048713207244873,
"c": 14.304884910583496,
"alpha": 90,
"beta": 90.0010986328125,
"gamma": 90
} | 8 | Dy3Ge4 | hard_negative | false | null | 0 | 0.001543 | -0.869839 | true | [
"metallic"
] | null |
mp-632822 | [
"Li",
"B"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5
] | 18 | 2 | [
[
0.5704079866409302,
0,
0.2887369990348816
],
[
0.633745014667511,
0.24538399279117584,
0.7614200115203857
],
[
0.633745014667511,
0.7546160221099854,
0.7614200115203857
],
[
0.37374401092529297,
0,
0.7629520297050476
],
[
0.16534799337387085,
... | {
"a": 6.6499738693237305,
"b": 6.86572790145874,
"c": 3.8183207511901855,
"alpha": 90,
"beta": 96.37312316894531,
"gamma": 90
} | 8 | Li5B4 | hard_negative | true | 10 | 0 | 0.346893 | 0.14717 | true | [
"li",
"metallic"
] | null |
mp-655344 | [
"Se",
"Pb"
] | [
82,
82,
82,
82,
34,
34,
34,
34
] | 8 | 2 | [
[
0.8174340128898621,
0,
0.8145459890365601
],
[
0.6994004845619202,
0.5,
0.19315999746322632
],
[
0.31743401288986206,
0.5,
0.8145459890365601
],
[
0.19940049946308136,
0,
0.19315999746322632
],
[
0.8196395039558411,
0.5,
0.315733999013900... | {
"a": 24.404260635375977,
"b": 4.414889812469482,
"c": 4.414889812469482,
"alpha": 90,
"beta": 100.42256927490234,
"gamma": 90
} | 8 | PbSe | general_inorganic | false | null | 1.286 | 0.078157 | -0.594416 | false | null | null |
mp-656152 | [
"Cl",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20 | 2 | [
[
0.04396304115653038,
0.5,
0.34718453884124756
],
[
0.27103284001350403,
0,
0.7574185132980347
],
[
0.4956051707267761,
0.5,
0.9969967007637024
],
[
0.8159196376800537,
0,
0.10526707023382187
],
[
0.5439630150794983,
0,
0.34718453884124756... | {
"a": 15.276371002197266,
"b": 3.9184982776641846,
"c": 10.17197036743164,
"alpha": 90,
"beta": 117.18861389160156,
"gamma": 90
} | 8 | Gd2Cl3 | general_inorganic | false | null | 0.1209 | 0.003493 | -2.048254 | false | [
"halide"
] | null |
mp-673244 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
8,
8,
8,
8,
8,
8
] | 10 | 2 | [
[
0.48562300205230713,
0.5,
0.015256999991834164
],
[
0.527662992477417,
0,
0.5118799805641174
],
[
0.9856230020523071,
0,
0.015256999991834164
],
[
0.02766299992799759,
0.5,
0.5118799805641174
],
[
0.4307909905910492,
0,
0.1676079928874969... | {
"a": 7.003643989562988,
"b": 3.7968239784240723,
"c": 7.346031188964844,
"alpha": 90,
"beta": 109.96426391601562,
"gamma": 90
} | 8 | Bi2O3 | general_inorganic | false | null | 0.8821 | 0.111103 | -1.530624 | false | [
"oxide"
] | null |
mp-674332 | [
"O",
"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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,... | 96 | 2 | [
[
0.501924991607666,
0.5,
0.00024900000425986946
],
[
0.706341028213501,
0,
0.06128900125622749
],
[
0.6176699995994568,
0.5,
0.17390500009059906
],
[
0.9113799929618835,
0.5,
0.11756400018930435
],
[
0.8213160037994385,
0,
0.23489400744438... | {
"a": 16.80227279663086,
"b": 3.839682102203369,
"c": 22.09294891357422,
"alpha": 90,
"beta": 106.25848388671875,
"gamma": 90
} | 8 | U17O31 | hard_negative | false | null | 0 | 0 | -3.64241 | true | [
"oxide",
"metallic"
] | null |
mp-674509 | [
"N",
"W"
] | [
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
... | 162 | 2 | [
[
0.5098667144775391,
0.5,
0.9999731183052063
],
[
0.973365306854248,
0.5,
0.9476094841957092
],
[
0.6497031450271606,
0,
0.9409957528114319
],
[
0.961033821105957,
0,
0.8972610235214233
],
[
0.7956668138504028,
0.5,
0.9536715149879456
],... | {
"a": 15.624014854431152,
"b": 2.899592399597168,
"c": 46.824100494384766,
"alpha": 90,
"beta": 94.01582336425781,
"gamma": 90
} | 8 | W43N38 | hard_negative | false | null | 0 | 0.480462 | 0.044709 | true | [
"metallic"
] | null |
mp-675278 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
... | 54 | 2 | [
[
0.07491099834442139,
0,
0.9290850162506104
],
[
0.29495400190353394,
0.5,
0.7384430170059204
],
[
0.06459400057792664,
0.5,
0.7962679862976074
],
[
0.03764500096440315,
0,
0.6585249900817871
],
[
0.075873002409935,
0.5,
0.5560050010681152... | {
"a": 11.271519660949707,
"b": 3.7682459354400635,
"c": 23.341920852661133,
"alpha": 90,
"beta": 99.45152282714844,
"gamma": 90
} | 8 | Cu11S16 | hard_negative | false | null | 0 | 0.237265 | 0.010921 | true | [
"sulfide",
"metallic"
] | null |
mp-676422 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14 | 2 | [
[
0.37150800228118896,
0,
0.06948599964380264
],
[
0.3149949908256531,
0.5,
0.4976159930229187
],
[
0.871508002281189,
0.5,
0.06948599964380264
],
[
0.8149949908256531,
0,
0.4976159930229187
],
[
0.3626050055027008,
0.5,
0.8219950199127197
... | {
"a": 18.761110305786133,
"b": 3.1415839195251465,
"c": 5.9888811111450195,
"alpha": 90,
"beta": 101.34768676757812,
"gamma": 90
} | 8 | Ta2O5 | general_inorganic | false | null | 3.2123 | 0.324048 | -3.022515 | false | [
"oxide"
] | null |
mp-684525 | [
"Cu",
"Se"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.8151929974555969,
0.5,
0.9461590051651001
],
[
0.5521489977836609,
0,
0.6888089776039124
],
[
0.30169999599456787,
0.5,
0.43238601088523865
],
[
0.8241710066795349,
0,
0.8375250101089478
],
[
0.549796998500824,
0.5,
0.18493500351905823
... | {
"a": 7.297669887542725,
"b": 4.2043538093566895,
"c": 13.643271446228027,
"alpha": 90,
"beta": 101.43687438964844,
"gamma": 90
} | 8 | Cu2Se | hard_negative | false | null | 0 | 0.124772 | -0.033469 | true | [
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mp-684605 | [
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... | 54 | 2 | [
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} | 8 | Cu17Se10 | hard_negative | false | null | 0 | 0.104401 | -0.071423 | true | [
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mp-684620 | [
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... | 146 | 2 | [
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} | 8 | Nb25S48 | hard_negative | false | null | 0 | 0 | -1.36507 | true | [
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mp-684621 | [
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} | 8 | Cu13I15 | hard_negative | false | null | 0 | 0 | -0.337229 | true | [
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mp-684641 | [
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} | 8 | Fe2S | hard_negative | false | null | 0 | 0.298592 | -0.206369 | true | [
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mp-684944 | [
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} | 8 | In2S3 | general_inorganic | false | null | 0.4849 | 0.160065 | -0.583487 | false | [
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mp-684949 | [
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} | 8 | Ca2F | hard_negative | false | null | 0 | 0.128321 | -1.982806 | true | [
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mp-684978 | [
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... | 142 | 2 | [
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} | 8 | Sc29S42 | hard_negative | false | null | 0 | 0.231371 | -1.93212 | true | [
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mp-685006 | [
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} | 8 | Ta10O9 | hard_negative | false | null | 0 | 0.665211 | -1.554089 | true | [
"oxide",
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mp-685011 | [
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[... | {
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} | 8 | Te8I3 | hard_negative | false | null | 0 | 0.186744 | 0.035468 | true | [
"halide",
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mp-685100 | [
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... | 66 | 2 | [
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} | 8 | Cu14I19 | hard_negative | false | null | 0 | 0.023816 | -0.287985 | true | [
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mp-685158 | [
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... | 70 | 2 | [
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} | 8 | Cu16I19 | hard_negative | false | null | 0 | 0.001437 | -0.331256 | true | [
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mp-705547 | [
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[
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} | 8 | Fe2O3 | general_inorganic | false | null | 0.817 | 0.159853 | -1.547238 | false | [
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mp-715557 | [
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} | 8 | W3O8 | hard_negative | false | null | 0 | 0.009305 | -2.139503 | true | [
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mp-730522 | [
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35
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} | 8 | HBr | general_inorganic | false | null | 2.4739 | 0.295526 | -0.221806 | false | [
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mp-760084 | [
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} | 8 | Cu8O7 | hard_negative | false | null | 0 | 0.051598 | -0.831539 | true | [
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mp-761153 | [
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[
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} | 8 | U6O11 | hard_negative | false | null | 0 | 0.042833 | -3.605932 | true | [
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mp-779692 | [
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"alpha": 90,
"beta": 109.14744567871094,
"gamma": 90
} | 8 | Ti7O8 | hard_negative | false | null | 0 | 0.115783 | -2.924001 | true | [
"oxide",
"metallic"
] | null |
mp-780772 | [
"O",
"Ta"
] | [
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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
] | 42 | 2 | [
[
0.48577505350112915,
0.2639140486717224,
0.015180819667875767
],
[
0.21179638803005219,
0,
0.974833607673645
],
[
0.48577505350112915,
0.7360859513282776,
0.015180819667875767
],
[
0.25937968492507935,
0,
0.5276559591293335
],
[
0.191839635372161... | {
"a": 12.660563468933105,
"b": 6.99870491027832,
"c": 7.161775588989258,
"alpha": 90,
"beta": 121.88704681396484,
"gamma": 90
} | 8 | Ta2O5 | general_inorganic | false | null | 3.0732 | 0.057662 | -3.288901 | false | [
"oxide"
] | null |
mp-849084 | [
"S",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 52 | 2 | [
[
0.49994799494743347,
0.5,
0.9981420636177063
],
[
0.00011069500033045188,
0.5,
0.4973355531692505
],
[
0.009118299931287766,
0,
0.7318666577339172
],
[
0.49279773235321045,
0.5,
0.26612353324890137
],
[
0.492376446723938,
0,
0.76655226945... | {
"a": 11.77007007598877,
"b": 6.784815311431885,
"c": 11.2069730758667,
"alpha": 90,
"beta": 91.64344024658203,
"gamma": 90
} | 8 | Cr5S8 | hard_negative | false | null | 0 | 0.018103 | -0.960617 | true | [
"sulfide",
"metallic"
] | null |
mp-973147 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
21,
21
] | 12 | 2 | [
[
0.9990382194519043,
0,
0.999893069267273
],
[
0.7773764133453369,
0.5,
0.054668400436639786
],
[
0.6662495732307434,
0,
0.33707866072654724
],
[
0.94234699010849,
0,
0.38433972001075745
],
[
0.8361283540725708,
0.5,
0.6659035086631775
]... | {
"a": 11.891173362731934,
"b": 3.1560146808624268,
"c": 7.609709739685059,
"alpha": 90,
"beta": 105.08078002929688,
"gamma": 90
} | 8 | Mg5Sc | hard_negative | false | null | 0 | 0.048178 | 0.037177 | true | [
"metallic"
] | null |
mp-973307 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
33,
33
] | 12 | 2 | [
[
0.7881969809532166,
0.5,
0.06153399869799614
],
[
0.6674249768257141,
0,
0.32454800605773926
],
[
0.9520329833030701,
0,
0.41784700751304626
],
[
0.8144710063934326,
0.5,
0.6691700220108032
],
[
0.5043330192565918,
0.5,
0.9788789749145508... | {
"a": 11.667610168457031,
"b": 3.1444380283355713,
"c": 7.427852153778076,
"alpha": 90,
"beta": 106.6397705078125,
"gamma": 90
} | 8 | Mg5As | hard_negative | false | null | 0 | 0.223027 | -0.105121 | true | [
"metallic"
] | null |
mp-976944 | [
"Li",
"Mg"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
12,
12
] | 12 | 2 | [
[
0.9997956156730652,
0,
0.9966113567352295
],
[
0.7778477668762207,
0.5,
0.05625813826918602
],
[
0.6663627624511719,
0,
0.3315131962299347
],
[
0.9448493719100952,
0,
0.3881712257862091
],
[
0.8325218558311462,
0.5,
0.6681953072547913
]... | {
"a": 11.522858619689941,
"b": 3.0428242683410645,
"c": 7.2692060470581055,
"alpha": 90,
"beta": 105.9814224243164,
"gamma": 90
} | 8 | Li5Mg | hard_negative | true | 10 | 0 | 0.002582 | -0.014823 | true | [
"li",
"metallic"
] | null |
mp-977056 | [
"Mg",
"Pt"
] | [
12,
12,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 12 | 2 | [
[
0.11129824817180634,
0.5,
0.7203322052955627
],
[
0.6112982630729675,
0,
0.7203322052955627
],
[
0.0019983600359410048,
0,
0.0025339899584650993
],
[
0.2718738317489624,
0,
0.04092966020107269
],
[
0.16749639809131622,
0.5,
0.333802163600... | {
"a": 10.38542366027832,
"b": 2.7705235481262207,
"c": 6.676784992218018,
"alpha": 90,
"beta": 106.62948608398438,
"gamma": 90
} | 8 | MgPt5 | hard_negative | false | null | 0 | 0.063212 | -0.322441 | true | [
"metallic"
] | null |
mp-977273 | [
"Mg",
"Rh"
] | [
12,
12,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 12 | 2 | [
[
0.6146413087844849,
0,
0.7219333648681641
],
[
0.11464130133390427,
0.5,
0.7219333648681641
],
[
0.9943264722824097,
0,
0.0019499199697747827
],
[
0.7750994563102722,
0.5,
0.055521901696920395
],
[
0.6670361757278442,
0,
0.329696208238601... | {
"a": 9.797046661376953,
"b": 2.7328426837921143,
"c": 6.52781343460083,
"alpha": 90,
"beta": 104.52033233642578,
"gamma": 90
} | 8 | MgRh5 | hard_negative | false | null | 0 | 0.053506 | -0.117583 | true | [
"metallic"
] | null |
mp-978991 | [
"Mg",
"Tm"
] | [
69,
69,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.6210219860076904,
0,
0.7423340082168579
],
[
0.12102200090885162,
0.5,
0.7423340082168579
],
[
0.986096978187561,
0,
0.9902729988098145
],
[
0.7886559963226318,
0.5,
0.07555700093507767
],
[
0.6580560207366943,
0,
0.3142299950122833
]... | {
"a": 12.19946002960205,
"b": 3.3930420875549316,
"c": 7.395288467407227,
"alpha": 90,
"beta": 106.30863952636719,
"gamma": 90
} | 8 | TmMg5 | hard_negative | false | null | 0 | 0.032263 | 0.000193 | true | [
"metallic"
] | null |
mp-1080327 | [
"Se",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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58,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 48 | 2 | [
[
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0.7491359710693359,
0.2467779964208603
],
[
0.9969819784164429,
0.2508639991283417,
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],
[
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0.49698200821876526,
0.9967780113220215
],
[
0.2508639991283417,
0.5030180215835571,
0.9967780113220215
... | {
"a": 13.278043746948242,
"b": 13.278043746948242,
"c": 8.840760231018066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 80 | CeSe2 | general_inorganic | false | null | 0.1737 | 0.147098 | -1.79203 | false | null | null |
mp-1217665 | [
"Te",
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] | [
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65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 56 | 2 | [
[
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0.09665548801422119,
0.11827901750802994
],
[
0.8015252351760864,
0.9033445119857788,
0.11827901750802994
],
[
0.40471503138542175,
0.6993154883384705,
0.11614381521940231
],
[
0.5952849984169006,
0.30068451166152954,
0.1161438152194... | {
"a": 9.679437637329102,
"b": 9.679437637329102,
"c": 18.002870559692383,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 81 | Tb5Te9 | general_inorganic | false | null | 0.24 | 0.017532 | -1.499022 | false | null | null |
mp-600059 | [
"O",
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] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 51 | 2 | [
[
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],
[
0.7849195599555969,
0.04945750907063484,
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],
[
0.21508042514324188,
0.9505425095558167,
0.26758286356925964
],
[
0.9505425095558167,
0.7849195599555969,
0.73241716623306... | {
"a": 13.07401180267334,
"b": 13.07401180267334,
"c": 4.9930806159973145,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 81 | SiO2 | general_inorganic | false | null | 5.9797 | 0.013409 | -3.259423 | false | [
"oxide",
"silicate"
] | null |
mp-1080311 | [
"Se",
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] | [
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
0.3242124915122986,
0.6724449992179871,
0.5239317417144775
],
[
0.6757875084877014,
0.32755500078201294,
0.5239317417144775
],
[
0.8275550007820129,
0.8242124915122986,
0.9760682582855225
],
[
0.17244499921798706,
0.17578749358654022,
0.9760682582855225
... | {
"a": 14.527281761169434,
"b": 14.527281761169434,
"c": 8.00865364074707,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | CeSe2 | general_inorganic | false | null | 1.0027 | 0.535746 | -1.403382 | false | null | null |
mp-1105134 | [
"As",
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] | [
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33,
33,
33,
33,
33,
33,
33,
46,
46,
46,
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46,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
[
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0.9570381045341492,
0.019114414229989052
],
[
0.2814916670322418,
0.04296189546585083,
0.019114414229989052
],
[
0.5429618954658508,
0.21850834786891937,
0.4808855950832367
],
[
0.45703810453414917,
0.7814916372299194,
0.4808855950832... | {
"a": 10.070249557495117,
"b": 10.070249557495117,
"c": 4.847835540771484,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | AsPd3 | hard_negative | false | null | 0 | 0 | -0.364774 | true | [
"metallic"
] | null |
mp-1105139 | [
"Zr",
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] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.4197176396846771,
0.6061676740646362,
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],
[
0.5802823305130005,
0.39383235573768616,
0.7105504274368286
],
[
0.8938323259353638,
0.9197176694869995,
0.7894495725631714
],
[
0.10616764426231384,
0.08028235286474228,
0.7894495725631714
... | {
"a": 11.40440559387207,
"b": 11.40440559387207,
"c": 5.713484764099121,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zr3Sb | hard_negative | false | null | 0 | 0 | -0.578757 | true | [
"metallic"
] | null |
mp-1106162 | [
"P",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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0.08380550146102905,
0.7566115260124207
],
[
0.9001485109329224,
0.916194498538971,
0.7566115260124207
],
[
0.583805501461029,
0.40014851093292236,
0.7433884739875793
],
[
0.41619449853897095,
0.5998514890670776,
0.7433884739875793
... | {
"a": 10.221963882446289,
"b": 10.221963882446289,
"c": 5.10481595993042,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Nb3P | hard_negative | false | null | 0 | 0.025357 | -0.611201 | true | [
"metallic"
] | null |
mp-1178773 | [
"Fe",
"Y"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
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39,
39,
39,
39,
26,
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26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
... | 60 | 2 | [
[
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],
[
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],
[
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],
[
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],
[
0.6002609729766846,
0.7007269859313965,
0.7474460005760193
],
[
0.399... | {
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"b": 11.490147590637207,
"c": 7.306861877441406,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | YFe2 | hard_negative | false | null | 0 | 0.002047 | -0.046184 | true | [
"metallic"
] | null |
mp-1181327 | [
"B",
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] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
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26,
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26,
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26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 32 | 2 | [
[
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0.9165220260620117,
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],
[
0.3923895061016083,
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],
[
0.08347799628973007,
0.6076105237007141,
0.001441249973140657
],
[
0.9165220260620117,
0.3923895061016083,
0.001441249973140657... | {
"a": 8.581543922424316,
"b": 8.581543922424316,
"c": 4.2455339431762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Fe3B | hard_negative | false | null | 0 | 0.02898 | -0.20164 | true | [
"metallic"
] | null |
mp-1188112 | [
"Pt",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 32 | 2 | [
[
0.7464845180511475,
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],
[
0.2535155117511749,
0.9990234971046448,
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],
[
0.4990234971046448,
0.24648450314998627,
0.12007050216197968
],
[
0.5009765028953552,
0.7535154819488525,
0.120070502161979... | {
"a": 10.405938148498535,
"b": 10.405938148498535,
"c": 5.457006931304932,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | PuPt3 | hard_negative | false | null | 0 | 0.177362 | -0.420767 | true | [
"metallic"
] | null |
mp-1189044 | [
"Ti",
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] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
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22,
22,
22,
22,
22,
22,
22,
22,
22,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
0.3928600251674652,
0.5842528939247131,
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],
[
0.6071399450302124,
0.41574710607528687,
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],
[
0.9157471060752869,
0.8928600549697876,
0.21019241213798523
],
[
0.08425290137529373,
0.1071399599313736,
0.210192412137985... | {
"a": 10.199226379394531,
"b": 10.199226379394531,
"c": 5.147826671600342,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ti3Ge | hard_negative | false | null | 0 | 0.013004 | -0.481566 | true | [
"metallic"
] | null |
mp-1205390 | [
"Si",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14
] | 32 | 2 | [
[
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],
[
0.09933000057935715,
0.08168099820613861,
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[
0.4183189868927002,
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0.23949450254440308
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[
0.5816810131072998,
0.40066999197006226,
0.2394945025444030... | {
"a": 10.35291576385498,
"b": 10.35291576385498,
"c": 5.166175842285156,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Nb3Si | hard_negative | false | null | 0 | 0.048723 | -0.43342 | true | [
"metallic"
] | null |
mp-1207416 | [
"Zr",
"Bi"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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40,
40,
40,
40,
40,
40,
40,
40,
40,
83,
83,
83,
83,
83,
83,
83,
83
] | 32 | 2 | [
[
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0.7139036655426025,
0.7323480248451233
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[
0.6848966479301453,
0.28609633445739746,
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[
0.7860963344573975,
0.8151033520698547,
0.7676519751548767
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[
0.21390368044376373,
0.18489666283130646,
0.7676519751548767... | {
"a": 11.515056610107422,
"b": 11.515056610107422,
"c": 5.836400508880615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zr3Bi | hard_negative | false | null | 0 | 0 | -0.245045 | true | [
"metallic"
] | null |
mp-1213762 | [
"P",
"Co"
] | [
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
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27,
27,
27,
27,
27,
27,
27,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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0.8315029740333557,
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],
[
0.21803900599479675,
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[
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[
0.3315030038356781,
0.7180389761924744,
0.7481769919395447
... | {
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"c": 4.3707780838012695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Co3P | hard_negative | false | null | 0 | 0.047578 | -0.257176 | true | [
"metallic"
] | null |
mp-15964 | [
"Sb",
"Hf"
] | [
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72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
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72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
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[
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[
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[
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0.02384212054312229,
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"b": 11.188295364379883,
"c": 5.658260345458984,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Hf3Sb | hard_negative | false | null | 0 | 0 | -0.428481 | true | [
"metallic"
] | null |
mp-17449 | [
"P",
"Tc"
] | [
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
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43,
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43,
43,
43,
43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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[
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[
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[
0.6514191627502441,
0.997688353061676,
0.5044500231742859
... | {
"a": 9.482100486755371,
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"c": 4.832113742828369,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Tc3P | hard_negative | false | null | 0 | 0 | -0.373901 | true | [
"metallic"
] | null |
mp-17728 | [
"Ge",
"Ta"
] | [
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73,
73,
73,
73,
73,
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73,
73,
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73,
73,
73,
73,
73,
73,
32,
32,
32,
32,
32,
32,
32,
32
] | 32 | 2 | [
[
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[
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[
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[
0.9849834442138672,
0.644279956817627,
0.9898903965950012
... | {
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"c": 5.162763595581055,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ta3Ge | hard_negative | false | null | 0 | 0.019328 | -0.299679 | true | [
"metallic"
] | null |
mp-1793 | [
"Zr",
"Te"
] | [
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40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
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40,
40,
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40,
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40,
40,
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40,
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52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 2 | [
[
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[
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[
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[
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0.08244255185127258,
0.7888774275779724
... | {
"a": 11.398003578186035,
"b": 11.398003578186035,
"c": 5.661841869354248,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Zr3Te | hard_negative | false | null | 0 | 0 | -0.583402 | true | [
"metallic"
] | null |
mp-1796 | [
"Te",
"Tl"
] | [
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81,
81,
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81,
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81,
81,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 32 | 2 | [
[
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[
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],
[
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],
[
0.12170650064945221,
0.6922335028648376,
0.13753950595855713... | {
"a": 9.25458812713623,
"b": 9.25458812713623,
"c": 13.382282257080078,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Tl5Te3 | hard_negative | false | null | 0 | 0.142897 | -0.300745 | true | [
"metallic"
] | null |
mp-18708 | [
"P",
"Fe"
] | [
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26,
26,
26,
26,
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26,
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26,
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26,
26,
26,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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[
0.638414740562439,
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[
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],
[
0.47312042117118835,
0.13841477036476135,
0.0019107400439679... | {
"a": 9.099231719970703,
"b": 9.099231719970703,
"c": 4.389321804046631,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Fe3P | hard_negative | false | null | 0 | 0 | -0.354156 | true | [
"metallic"
] | null |
mp-19884 | [
"P",
"Mn"
] | [
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25,
25,
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25,
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25,
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25,
25,
25,
25,
25,
25,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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[
0.8619014024734497,
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[
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],
[
0.031013555824756622,
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],... | {
"a": 9.43260669708252,
"b": 9.43260669708252,
"c": 4.6591620445251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Mn3P | hard_negative | false | null | 0 | 0.026497 | -0.358364 | true | [
"metallic"
] | null |
mp-2296 | [
"P",
"Ni"
] | [
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28,
28,
28,
28,
28,
28,
28,
28,
28,
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28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15
] | 32 | 2 | [
[
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],
[
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],
[
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],
[
0.032629091292619705,
0.3656955659389496,
0.023666104301810265
... | {
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"b": 8.863483428955078,
"c": 4.3242011070251465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ni3P | hard_negative | false | null | 0 | 0 | -0.424142 | true | [
"metallic"
] | null |
mp-32640 | [
"S",
"La"
] | [
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57,
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 26 | 2 | [
[
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],
[
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0.5
],
[
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],
[
0.1322370022535324,
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],
[
0.3677630126476288,
0.24787999689... | {
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"b": 8.75195026397705,
"c": 8.738958358764648,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | La5S8 | hard_negative | false | null | 0 | 0.09537 | -2.328549 | true | [
"sulfide",
"metallic"
] | null |
mp-554151 | [
"O",
"Si"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
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0.6752196550369263,
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],
[
0.32478034496307373,
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],
[
0.6752196550369263,
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],
[
0.822780430316925,
0.32478034496307373,
0.23148180544376373... | {
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"b": 8.734454154968262,
"c": 5.003834247589111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | SiO2 | general_inorganic | false | null | 5.7252 | 0.011899 | -3.260932 | false | [
"oxide",
"silicate"
] | null |
mp-760323 | [
"O",
"Ce"
] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
8,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
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],
[
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],
[
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],
[
0.21181507408618927,
0.3896392583847046,
0.5240055918693... | {
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"b": 8.657846450805664,
"c": 5.558256149291992,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Ce5O9 | hard_negative | false | null | 0 | 0.015717 | -3.941404 | true | [
"oxide",
"metallic"
] | null |
mp-766493 | [
"O",
"Mn"
] | [
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25,
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8,
8,
8,
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8,
... | 122 | 2 | [
[
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],
[
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],
[
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],
[
0.1009024977684021,
0.9495275020599365,
0.121150501072406... | {
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"b": 13.106887817382812,
"c": 8.352995872497559,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Mn21O40 | hard_negative | false | null | 0 | 0.067233 | -1.78667 | true | [
"oxide",
"metallic"
] | null |
mp-7806 | [
"P",
"Cr"
] | [
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
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15,
15,
15,
15
] | 32 | 2 | [
[
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],
[
0.14141756296157837,
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],
[
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],
[
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],
[... | {
"a": 9.036832809448242,
"b": 9.036832809448242,
"c": 4.449969291687012,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Cr3P | hard_negative | false | null | 0 | 0.12382 | -0.129105 | true | [
"metallic"
] | null |
mp-780625 | [
"O",
"Tb"
] | [
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65,
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65,
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65,
65,
65,
65,
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8,
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] | 28 | 2 | [
[
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],
[
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],
[
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],
[
0.6162394881248474,
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... | {
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"b": 8.483785629272461,
"c": 5.652599811553955,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Tb5O9 | hard_negative | false | null | 0 | 0.087812 | -3.467707 | true | [
"oxide",
"metallic"
] | null |
mp-850026 | [
"O",
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] | [
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... | 122 | 2 | [
[
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],
[
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],
[
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],
[
0.4012559950351715,
0.05217399820685387,
0.125183999538421... | {
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"b": 12.698328018188477,
"c": 7.999291896820068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 82 | Co21O40 | hard_negative | false | null | 0 | 0.048658 | -1.049597 | true | [
"oxide",
"metallic"
] | null |
mp-1047895 | [
"O",
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] | [
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42,
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42,
8,
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8,
8,
8,
8,
8,
8,
8
] | 13 | 2 | [
[
0.8035770058631897,
0.6265919804573059,
0.5
],
[
0.6265919804573059,
0.1964229941368103,
0.5
],
[
0.1964229941368103,
0.3734079897403717,
0.5
],
[
0.3734079897403717,
0.8035770058631897,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3697780072689... | {
"a": 6.803743839263916,
"b": 6.803743839263916,
"c": 3.851875066757202,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Mo4O9 | hard_negative | false | null | 0 | 0.128337 | -1.863807 | true | [
"oxide",
"metallic"
] | null |
mp-1048022 | [
"O",
"W"
] | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 13 | 2 | [
[
0.8710920214653015,
0.6968870162963867,
0.5
],
[
0.30311301350593567,
0.8710920214653015,
0.5
],
[
0.12890799343585968,
0.30311301350593567,
0.5
],
[
0.6968870162963867,
0.12890799343585968,
0.5
],
[
0,
0,
0.5
],
[
0.6991109848022... | {
"a": 6.854443073272705,
"b": 6.854443073272705,
"c": 3.869894027709961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | W4O9 | hard_negative | false | null | 0 | 0.162248 | -1.921863 | true | [
"oxide",
"metallic"
] | null |
mp-1095060 | [
"Na",
"Cl"
] | [
11,
11,
11,
11,
11,
11,
17,
17,
17,
17
] | 10 | 2 | [
[
0.3261120021343231,
0.8850979804992676,
0.5
],
[
0.6738880276679993,
0.11490199714899063,
0.5
],
[
0.8850979804992676,
0.6738880276679993,
0.5
],
[
0.11490199714899063,
0.3261120021343231,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
... | {
"a": 8.091169357299805,
"b": 8.091169357299805,
"c": 3.7053680419921875,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Na3Cl2 | hard_negative | false | null | 0 | 0.224122 | -1.406599 | true | [
"halide",
"metallic"
] | null |
mp-1105852 | [
"Sc",
"As"
] | [
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0.30694761872291565,
0.6350430846214294,
0.5
],
[
0.693052351474762,
0.36495691537857056,
0.5
],
[
0.6350430846214294,
0.693052351474762,
0.5
],
[
0.36495691537857056,
0.30694761872291565,
0.5
],
[
0.2173519730567932,
0.8952887058258057,
... | {
"a": 10.364115715026855,
"b": 10.364115715026855,
"c": 3.8689768314361572,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Sc3As2 | hard_negative | false | null | 0 | 0.04337 | -1.269252 | true | [
"metallic"
] | null |
mp-1120800 | [
"V",
"Bi"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
83,
83,
83,
83,
83,
83,
83,
83
] | 20 | 2 | [
[
0.08231999725103378,
0.1517380028963089,
0.5
],
[
0.8482620120048523,
0.08231999725103378,
0.5
],
[
0.1517380028963089,
0.917680025100708,
0.5
],
[
0.917680025100708,
0.8482620120048523,
0.5
],
[
0.43964099884033203,
0.3350769877433777,
0... | {
"a": 10.1127290725708,
"b": 10.1127290725708,
"c": 4.015685081481934,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | V3Bi2 | hard_negative | false | null | 0 | 0.342293 | 0.342293 | true | [
"metallic"
] | null |
mp-1229159 | [
"Ga",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
[
0.6660900115966797,
0.16727100312709808,
0.16367200016975403
],
[
0.3156520128250122,
0.1577800065279007,
0.659958004951477
],
[
0.6843479871749878,
0.8422200083732605,
0.659958004951477
],
[
0.3339099884033203,
0.8327289819717407,
0.16367200016975403
... | {
"a": 8.291864395141602,
"b": 8.291864395141602,
"c": 11.60307502746582,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Ce19Ga13 | hard_negative | false | null | 0 | 0.007047 | -0.510364 | true | [
"metallic"
] | null |
mp-30411 | [
"Mn",
"Au"
] | [
25,
25,
25,
25,
25,
25,
25,
25,
25,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 40 | 2 | [
[
0.9496530294418335,
0.6497030258178711,
0.5
],
[
0.3502970039844513,
0.9496530294418335,
0.5
],
[
0.6497030258178711,
0.05034700036048889,
0.5
],
[
0.05034700036048889,
0.3502970039844513,
0.5
],
[
0.6019819974899292,
0.702360987663269,
0... | {
"a": 12.936325073242188,
"b": 12.936325073242188,
"c": 4.022706985473633,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Mn9Au31 | hard_negative | false | null | 0 | 0.02331 | -0.238232 | true | [
"metallic"
] | null |
mp-30673 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
31,
31,
31,
31,
31,
31
] | 10 | 2 | [
[
0.8727678656578064,
0.6964506506919861,
0.5
],
[
0.6964506506919861,
0.1272321343421936,
0.5
],
[
0.3035493791103363,
0.8727678656578064,
0.5
],
[
0.1272321343421936,
0.3035493791103363,
0.5
],
[
0.817655086517334,
0.39580038189888,
0
]... | {
"a": 6.242797374725342,
"b": 6.242797374725342,
"c": 3.9764320850372314,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | Ti2Ga3 | hard_negative | false | null | 0 | 0 | -0.459394 | true | [
"metallic"
] | null |
mp-540701 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0.6855289936065674,
0.626165509223938,
0.5
],
[
0.626165509223938,
0.314471036195755,
0.5
],
[
0.373834490776062,
0.6855289936065674,
0.5
],
[
0.314471036195755,
0.373834490776062,
0.5
],
[
0.7893825769424438,
0.8978919982910156,
0
],
... | {
"a": 9.546874046325684,
"b": 9.546874046325684,
"c": 3.3178131580352783,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 83 | V3As2 | hard_negative | false | null | 0 | 0 | -0.605267 | true | [
"metallic"
] | null |
mp-20250 | [
"S",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16,
16,
16,
16,
16
] | 16 | 2 | [
[
0.5309076309204102,
0.7425576448440552,
0
],
[
0.25744232535362244,
0.5309076309204102,
0.5
],
[
0.7425576448440552,
0.46909233927726746,
0.5
],
[
0.46909233927726746,
0.25744232535362244,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25... | {
"a": 6.472218036651611,
"b": 6.472218036651611,
"c": 6.635531902313232,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | PdS | hard_negative | false | null | 0 | 0 | -0.457526 | true | [
"sulfide",
"metallic"
] | null |
mp-21165 | [
"Se",
"Pd"
] | [
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34,
34,
34,
34,
34
] | 16 | 2 | [
[
0.5315258502960205,
0.7396630644798279,
0
],
[
0.26033690571784973,
0.5315258502960205,
0.5
],
[
0.7396630644798279,
0.4684741497039795,
0.5
],
[
0.4684741497039795,
0.26033690571784973,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
... | {
"a": 6.792652130126953,
"b": 6.792652130126953,
"c": 6.951929569244385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | PdSe | hard_negative | false | null | 0 | 0 | -0.391959 | true | [
"metallic"
] | null |
mp-30594 | [
"Cu",
"Pd"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
46,
46,
46,
46
] | 20 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.19239792227745056,
0.6047347784042358,
0
],
[
0.39526525139808655,
0.19239792227745056,
0.5
],
[
0.6047347784042358,
0.8076021075248718,
... | {
"a": 5.829916954040527,
"b": 5.829916954040527,
"c": 7.191253185272217,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | Cu4Pd | hard_negative | false | null | 0 | 0.015895 | -0.063733 | true | [
"metallic"
] | null |
mp-561384 | [
"F",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 40 | 2 | [
[
0.3193286657333374,
0.18263159692287445,
0.7696784734725952
],
[
0.6806713342666626,
0.8173683881759644,
0.23032152652740479
],
[
0.3193286657333374,
0.18263159692287445,
0.23032152652740479
],
[
0.8173683881759644,
0.3193286657333374,
0.7303215265274048... | {
"a": 7.906611442565918,
"b": 7.906611442565918,
"c": 7.728173732757568,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | ZrF4 | general_inorganic | false | null | 4.8934 | 0.000588 | -4.027389 | false | [
"halide"
] | null |
mp-754983 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0,
0.5,
0.5
],
[
0.24740999937057495,
0.458761990070343,
0
],
[
0.458761990070343,
0.752590000629425,
0.5
],
[
0.5,
0,
0
],
[
0.541238009929657,
0.24740999937057495,
0.5
],... | {
"a": 5.756979942321777,
"b": 5.756979942321777,
"c": 5.816417217254639,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | CrO | general_inorganic | false | null | 0.3409 | 0.162787 | -1.809369 | false | [
"oxide"
] | null |
mp-796340 | [
"O",
"Mn"
] | [
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18 | 2 | [
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.018296249210834503,
0.23469507694244385,
0.5
],
[
0.9817037582397461,
0.7653049230575562,
0.5
],
[
0.23469507694244385,
0.9817037582397461,
0
],
[
0.7653049230575562,
0.018296249210834503,
... | {
"a": 9.32666301727295,
"b": 9.32666301727295,
"c": 2.8558003902435303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 84 | MnO2 | general_inorganic | false | null | 1.0153 | 0.036083 | -1.786445 | false | [
"oxide"
] | null |
mp-1041273 | [
"O",
"Bi"
] | [
83,
83,
83,
83,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.7830340266227722,
0.08810000121593475,
0.5471479892730713
],
[
0.08810000121593475,
0.21696600317955017,
0.4528520107269287
],
[
0.588100016117096,
0.7169659733772278,
0.5471479892730713
],
[
0.28303399682044983,
0.588100016117096,
0.4528520107269287
... | {
"a": 10.446364402770996,
"b": 10.446364402770996,
"c": 4.137558937072754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Bi4O9 | hard_negative | false | null | 0 | 0.219035 | -1.12844 | true | [
"oxide",
"metallic"
] | null |
mp-1041443 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26 | 2 | [
[
0.40738898515701294,
0.716385006904602,
0.3899660110473633
],
[
0.28361499309539795,
0.40738898515701294,
0.6100339889526367
],
[
0.783614993095398,
0.9073889851570129,
0.3899660110473633
],
[
0.9073889851570129,
0.21638500690460205,
0.6100339889526367
... | {
"a": 8.43871021270752,
"b": 8.43871021270752,
"c": 5.362965106964111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Cr4O9 | general_inorganic | false | null | 0.1945 | 0.211874 | -1.694927 | false | [
"oxide"
] | null |
mp-1103129 | [
"N",
"I"
] | [
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 12 | 2 | [
[
0,
0.5,
0.17880399525165558
],
[
0.5,
0,
0.8211960196495056
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.5
],
[
0.6507400274276733,
0.3487130105495453,
0.3133000135421753
],
[
0.34926000237464905,
0.6512870192527771,
0.3133000135421753... | {
"a": 5.350465774536133,
"b": 5.350465774536133,
"c": 4.697233200073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | IN5 | hard_negative | false | null | 0 | 2.111711 | 1.893121 | true | [
"halide",
"metallic"
] | null |
mp-1370177 | [
"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,
8,
8
] | 26 | 2 | [
[
0.7818470001220703,
0.0931679978966713,
0.616303026676178
],
[
0.0931679978966713,
0.2181529998779297,
0.3836970031261444
],
[
0.5931680202484131,
0.7181529998779297,
0.616303026676178
],
[
0.2818470001220703,
0.5931680202484131,
0.3836970031261444
],
... | {
"a": 8.492854118347168,
"b": 8.492854118347168,
"c": 5.021444797515869,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | V4O9 | hard_negative | false | null | 0.0154 | 0.140643 | -2.256123 | false | [
"oxide"
] | null |
mp-23228 | [
"P",
"Cl"
] | [
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.6232126355171204
],
[
0.5,
0,
0.37678733468055725
],
[
0.3375817835330963,
0.5461519956588745,
0.1495712548494339
],
[
0.04615196958184242,
0.1624182164669037,
0.1495712548494339
]... | {
"a": 9.388385772705078,
"b": 9.388385772705078,
"c": 7.500699043273926,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | PCl5 | general_inorganic | false | null | 1.7945 | 0.003938 | -0.646873 | false | [
"halide"
] | null |
mp-23311 | [
"Br",
"Eu"
] | [
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 30 | 2 | [
[
0.5,
0,
0.1485253870487213
],
[
0,
0.5,
0.8514746427536011
],
[
0.8367127180099487,
0.8527337312698364,
0.7515015602111816
],
[
0.3527337312698364,
0.6632872819900513,
0.7515015602111816
],
[
0.6472662687301636,
0.33671271800994873,
0.751... | {
"a": 11.546990394592285,
"b": 11.546990394592285,
"c": 7.121880054473877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | EuBr2 | general_inorganic | false | null | 1.0458 | 0 | -2.393063 | false | [
"halide"
] | null |
mp-32711 | [
"Br",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 30 | 2 | [
[
0.3544250726699829,
0.33542782068252563,
0.25189587473869324
],
[
0.16457216441631317,
0.8544250726699829,
0.25189587473869324
],
[
0.8354278206825256,
0.14557494223117828,
0.25189587473869324
],
[
0.6455749273300171,
0.6645721793174744,
0.25189587473869... | {
"a": 11.664595603942871,
"b": 11.664595603942871,
"c": 7.197484493255615,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | SrBr2 | general_inorganic | false | null | 4.498 | 0 | -2.505357 | false | [
"halide"
] | null |
mp-567618 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
... | 68 | 2 | [
[
0.8844339847564697,
0.18537400662899017,
0.9854199886322021
],
[
0.8868640065193176,
0.6929810047149658,
0.5656089782714844
],
[
0.3070189952850342,
0.8868640065193176,
0.43439099192619324
],
[
0.6929810047149658,
0.11313600093126297,
0.43439099192619324... | {
"a": 13.570919036865234,
"b": 13.570919036865234,
"c": 5.618631839752197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Si5Pt12 | hard_negative | false | null | 0 | 0.030689 | -0.656852 | true | [
"metallic"
] | null |
mp-568380 | [
"Se",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 32 | 2 | [
[
0.6736647486686707,
0.6223716139793396,
0.09770999848842621
],
[
0.3783821165561676,
0.32614022493362427,
0.4027107059955597
],
[
0.6223716139793396,
0.32633528113365173,
0.9022899866104126
],
[
0.6738597750663757,
0.3783821165561676,
0.5972892642021179
... | {
"a": 8.570852279663086,
"b": 8.570852279663086,
"c": 12.752492904663086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Tl5Se3 | hard_negative | false | null | 0 | 0 | -0.415049 | true | [
"metallic"
] | null |
mp-570870 | [
"Sb",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 28 | 2 | [
[
0.5,
0,
0.2561635673046112
],
[
0,
0.5,
0.7438364028930664
],
[
0.10540162771940231,
0.7930762767791748,
0.2668509781360626
],
[
0.3945983648300171,
0.7069237232208252,
0.733148992061615
],
[
0.2930762767791748,
0.3945983648300171,
0.2668... | {
"a": 8.808618545532227,
"b": 8.808618545532227,
"c": 8.693668365478516,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Hf5Sb9 | hard_negative | false | null | 0 | 0 | -0.4869 | true | [
"metallic"
] | null |
mp-684555 | [
"Se",
"U"
] | [
92,
92,
92,
92,
92,
92,
92,
92,
92,
92,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 30 | 2 | [
[
0.6534770727157593,
0.33871549367904663,
0.2476026564836502
],
[
0.16128450632095337,
0.1534770429134369,
0.2476026564836502
],
[
0.8387154936790466,
0.8465229272842407,
0.2476026564836502
],
[
0.3465229570865631,
0.6612845063209534,
0.2476026564836502
... | {
"a": 10.775492668151855,
"b": 10.775492668151855,
"c": 6.636268138885498,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | USe2 | hard_negative | false | null | 0 | 0 | -1.451707 | true | [
"metallic"
] | null |
mp-775910 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30 | 2 | [
[
0.6324623227119446,
0.3254413306713104,
0.7540196180343628
],
[
0.3254413306713104,
0.3675376772880554,
0.245980367064476
],
[
0,
0.5,
0.8192319273948669
],
[
0.674558699131012,
0.6324623227119446,
0.245980367064476
],
[
0.3675376772880554,
0... | {
"a": 8.079322814941406,
"b": 8.079322814941406,
"c": 5.02963399887085,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | ZrO2 | general_inorganic | false | null | 3.4197 | 0.047335 | -3.766283 | false | [
"oxide"
] | null |
mp-870701 | [
"S",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 18 | 2 | [
[
0.09652549773454666,
0.29405051469802856,
0.9960079789161682
],
[
0.20594950020313263,
0.5965254902839661,
0.9960079789161682
],
[
0.29405051469802856,
0.9034745097160339,
0.003992000129073858
],
[
0.40347450971603394,
0.20594950020313263,
0.003992000129... | {
"a": 7.856837749481201,
"b": 7.856837749481201,
"c": 10.372201919555664,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 85 | Fe4S5 | hard_negative | false | null | 0 | 0.063866 | -0.723587 | true | [
"sulfide",
"metallic"
] | null |
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