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-641541 | [
"N",
"Ge"
] | [
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.5512080192565918,
0.75,
0.9044910073280334
],
[
0.9487919807434082,
0.75,
0.40449100732803345
],
[
0.051208000630140305,
0.25,
0.5955089926719666
],
[
0.5109549760818481,
0.25,
0.77913498878479
],
[
0.5,
0,
0.5
],
[
0.4890449941... | {
"a": 4.896554946899414,
"b": 5.953965187072754,
"c": 10.108166694641113,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ge3N4 | general_inorganic | false | null | 1.9775 | 0.208023 | 0.01543 | false | null | null |
mp-641565 | [
"Sb",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32 | 2 | [
[
0.6713451743125916,
0.75,
0.27321290969848633
],
[
0.30880025029182434,
0.5594427585601807,
0.433167964220047
],
[
0.8444213271141052,
0.25,
0.7912033796310425
],
[
0.19119974970817566,
0.9405572414398193,
0.9331679344177246
],
[
0.30880025029182... | {
"a": 8.057670593261719,
"b": 9.158470153808594,
"c": 11.748019218444824,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Er5Sb3 | hard_negative | false | null | 0 | 0 | -1.014937 | true | [
"metallic"
] | null |
mp-642301 | [
"Y",
"Te"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
52,
52,
52,
52,
52,
52,
52,
52
] | 36 | 2 | [
[
0.25,
0.6501669883728027,
0.42681100964546204
],
[
0.75,
0.979964017868042,
0.8297140002250671
],
[
0.75,
0.8735219836235046,
0.048266999423503876
],
[
0.75,
0.25421300530433655,
0.7235440015792847
],
[
0.25,
0.8498330116271973,
0.9268109... | {
"a": 3.966506004333496,
"b": 12.167231559753418,
"c": 23.21539306640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y7Te2 | hard_negative | false | null | 0 | 0.057705 | -0.613667 | true | [
"metallic"
] | null |
mp-644751 | [
"B",
"N"
] | [
5,
5,
5,
5,
7,
7,
7,
7
] | 8 | 2 | [
[
0.75,
0.0929040014743805,
0.659587025642395
],
[
0.25,
0.5929039716720581,
0.840412974357605
],
[
0.75,
0.4070959985256195,
0.15958699584007263
],
[
0.25,
0.9070960283279419,
0.34041300415992737
],
[
0.75,
0.3935140073299408,
0.8211299777... | {
"a": 2.591464042663574,
"b": 4.292048931121826,
"c": 4.880088806152344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | BN | general_inorganic | false | null | 5.7747 | 0.272241 | -1.140738 | false | null | null |
mp-646392 | [
"Co",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
27,
27,
27,
27
] | 16 | 2 | [
[
0.1415485143661499,
0.453647255897522,
0.75
],
[
0.6795706152915955,
0.3279467225074768,
0.9309446811676025
],
[
0.3584514856338501,
0.953647255897522,
0.75
],
[
0.8584514856338501,
0.546352744102478,
0.25
],
[
0.6415485143661499,
0.046352729... | {
"a": 6.216910362243652,
"b": 6.857237339019775,
"c": 9.443135261535645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy3Co | hard_negative | false | null | 0 | 0 | -0.142478 | true | [
"metallic"
] | null |
mp-647343 | [
"P",
"Br"
] | [
15,
15,
15,
15,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32 | 2 | [
[
0.75,
0.8845601677894592,
0.1465984433889389
],
[
0.75,
0.38456013798713684,
0.3534015417098999
],
[
0.25,
0.6154398322105408,
0.6465984582901001
],
[
0.25,
0.11543984711170197,
0.8534015417098999
],
[
0.25,
0.3376014530658722,
0.12431322... | {
"a": 8.113389015197754,
"b": 9.38915729522705,
"c": 14.658946990966797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PBr7 | general_inorganic | false | null | 1.2227 | 0 | -0.720567 | false | [
"halide"
] | null |
mp-648999 | [
"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,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
... | 64 | 2 | [
[
0.25,
0.9321057796478271,
0.6009659767150879
],
[
0.25,
0.3443467319011688,
0.25978466868400574
],
[
0.75,
0.43210577964782715,
0.8990340232849121
],
[
0.25,
0.21175895631313324,
0.6243652105331421
],
[
0.75,
0.06789422035217285,
0.399034... | {
"a": 3.444767475128174,
"b": 11.545257568359375,
"c": 25.539173126220703,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb5P3 | hard_negative | false | null | 0 | 0 | -0.871208 | true | [
"metallic"
] | null |
mp-654223 | [
"Mn",
"Ge"
] | [
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,
32,
32,
32,
32,
32,
32,
32,
32,
32,
... | 76 | 2 | [
[
0.75,
0.1348630040884018,
0.342943012714386
],
[
0.25,
0.3651370108127594,
0.842943012714386
],
[
0.75,
0.634863018989563,
0.1570570021867752
],
[
0.25,
0.13044700026512146,
0.45830199122428894
],
[
0.25,
0.6949089765548706,
0.74780100584... | {
"a": 5.004424095153809,
"b": 12.968607902526855,
"c": 15.685567855834961,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Mn11Ge8 | hard_negative | false | null | 0 | 0.008709 | -0.103923 | true | [
"metallic"
] | null |
mp-665747 | [
"Ag",
"Eu"
] | [
63,
63,
63,
63,
47,
47,
47,
47
] | 8 | 2 | [
[
0.75,
0.8674809336662292,
0.32029667496681213
],
[
0.25,
0.36748093366622925,
0.17970332503318787
],
[
0.75,
0.6325190663337708,
0.8202967047691345
],
[
0.25,
0.13251908123493195,
0.6797032952308655
],
[
0.25,
0.6264814734458923,
0.535710... | {
"a": 4.712007999420166,
"b": 6.1554274559021,
"c": 7.999999046325684,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | EuAg | hard_negative | false | null | 0 | 0 | -0.30951 | true | [
"metallic"
] | null |
mp-667324 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
... | 160 | 2 | [
[
0.25716400146484375,
0.07950299978256226,
0.6637459993362427
],
[
0.4107779860496521,
0.36898401379585266,
0.25
],
[
0.5812140107154846,
0.6415240168571472,
0.33865100145339966
],
[
0.07831499725580215,
0.37897300720214844,
0.9455779790878296
],
[
... | {
"a": 12.773422241210938,
"b": 14.743358612060547,
"c": 25.438140869140625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | In2Cl3 | general_inorganic | false | null | 2.5084 | 0.003333 | -1.065012 | false | [
"halide"
] | null |
mp-667338 | [
"N",
"Pb"
] | [
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
... | 84 | 2 | [
[
0.441540002822876,
0.636451005935669,
0.25
],
[
0.05846000090241432,
0.13645100593566895,
0.75
],
[
0.34063100814819336,
0.8767930269241333,
0.5889930129051208
],
[
0.8406310081481934,
0.6232069730758667,
0.9110069870948792
],
[
0.659368991851806... | {
"a": 6.730474948883057,
"b": 11.543127059936523,
"c": 16.492395401000977,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PbN6 | general_inorganic | false | null | 2.5064 | 0.418739 | 0.418739 | false | null | null |
mp-669684 | [
"Se",
"U"
] | [
92,
92,
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
] | 32 | 2 | [
[
0.5210846066474915,
0.49942922592163086,
0.678921639919281
],
[
0.9789153933525085,
0.0005707800155505538,
0.1789216548204422
],
[
0.47891539335250854,
0.9994292259216309,
0.321078360080719
],
[
0.021084599196910858,
0.5005707740783691,
0.821078360080719... | {
"a": 7.841399669647217,
"b": 8.38042163848877,
"c": 12.474149703979492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | U3Se5 | hard_negative | false | null | 0 | 0.012629 | -1.453747 | true | [
"metallic"
] | null |
mp-669720 | [
"Ni",
"Sn"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
[
0.75,
0.9079164862632751,
0.37193337082862854
],
[
0.25,
0.09208352863788605,
0.6280665993690491
],
[
0.9960000514984131,
0.2355964481830597,
0.3764176070690155
],
[
0.4960000813007355,
0.7644035220146179,
0.6235823631286621
],
[
0.00399992987513... | {
"a": 5.159780502319336,
"b": 7.099074840545654,
"c": 8.118830680847168,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ni3Sn2 | hard_negative | false | null | 0 | 0 | -0.260819 | true | [
"metallic"
] | null |
mp-669917 | [
"Zr",
"Rh"
] | [
40,
40,
40,
40,
45,
45,
45,
45
] | 8 | 2 | [
[
0.75,
0.8585196137428284,
0.8230553865432739
],
[
0.25,
0.358519583940506,
0.6769446134567261
],
[
0.75,
0.6414803862571716,
0.3230553865432739
],
[
0.25,
0.14148041605949402,
0.17694459855556488
],
[
0.75,
0.17003166675567627,
0.45401298... | {
"a": 4.4704413414001465,
"b": 5.265850067138672,
"c": 6.159409523010254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrRh | hard_negative | false | null | 0 | 0 | -0.885285 | true | [
"metallic"
] | null |
mp-672188 | [
"Y",
"Pb"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36 | 2 | [
[
0.7902230024337769,
0.0020310000982135534,
0.75
],
[
0.4732680022716522,
0.8191949725151062,
0.5999659895896912
],
[
0.026731999590992928,
0.3191950023174286,
0.09996599704027176
],
[
0.026731999590992928,
0.3191950023174286,
0.40003401041030884
],
[... | {
"a": 9.0623140335083,
"b": 9.182454109191895,
"c": 17.51300811767578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y5Pb4 | hard_negative | false | null | 0 | 0.367678 | -0.317652 | true | [
"metallic"
] | null |
mp-672240 | [
"Ni",
"Tb"
] | [
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0.75,
0.6233521699905396,
0.10642707347869873
],
[
0.25,
0.12335219234228134,
0.39357292652130127
],
[
0.75,
0.8766478300094604,
0.6064270734786987
],
[
0.75,
0.39111942052841187,
0.2732180655002594
],
[
0.75,
0.8659816980361938,
0.939705... | {
"a": 4.217132091522217,
"b": 5.381438255310059,
"c": 20.935152053833008,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TbNi | hard_negative | false | null | 0 | 0 | -0.435966 | true | [
"metallic"
] | null |
mp-672261 | [
"Ru",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44
] | 16 | 2 | [
[
0.6561729907989502,
0.16535800695419312,
0.05871099978685379
],
[
0.3473989963531494,
0.5417180061340332,
0.25
],
[
0.8438270092010498,
0.6653580069541931,
0.05871099978685379
],
[
0.1561730057001114,
0.3346419930458069,
0.9412890076637268
],
[
0... | {
"a": 6.098895072937012,
"b": 6.96746301651001,
"c": 9.761279106140137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce3Ru | hard_negative | false | null | 0 | 0.029734 | -0.196723 | true | [
"metallic"
] | null |
mp-680292 | [
"Cl",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
... | 88 | 2 | [
[
0.13711300492286682,
0.4524489939212799,
0.3923940062522888
],
[
0.3628869950771332,
0.9524490237236023,
0.8923940062522888
],
[
0.35599398612976074,
0.03480999916791916,
0.04355499893426895
],
[
0.7431769967079163,
0.007077000103890896,
0.25
],
[
... | {
"a": 6.607507228851318,
"b": 6.8089118003845215,
"c": 45.68596649169922,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tm7Cl15 | hard_negative | false | null | 0 | 0.266604 | -2.017627 | true | [
"halide",
"metallic"
] | null |
mp-680294 | [
"Cl",
"Tl"
] | [
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
... | 160 | 2 | [
[
0.2566632628440857,
0.9201871752738953,
0.33561190962791443
],
[
0.22933411598205566,
0.3953845798969269,
0.34050264954566956
],
[
0.4234470725059509,
0.1298040896654129,
0.75
],
[
0.2477143555879593,
0.3912472128868103,
0.9956791400909424
],
[
0... | {
"a": 13.12115478515625,
"b": 15.19630241394043,
"c": 25.213768005371094,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Tl2Cl3 | general_inorganic | false | null | 1.8789 | 0 | -1.270175 | false | [
"halide"
] | null |
mp-680536 | [
"Ce",
"Ir"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0.5107010006904602,
0.32111799716949463,
0.09255599975585938
],
[
0.32061100006103516,
0.021418999880552292,
0.25
],
[
0.3408510088920593,
0.16601699590682983,
0.621059000492096
],
[
0.6591489911079407,
0.8339830040931702,
0.12105900049209595
],
[
... | {
"a": 7.384471893310547,
"b": 7.593066215515137,
"c": 14.86063289642334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce5Ir4 | hard_negative | false | null | 0 | 0 | -0.724464 | true | [
"metallic"
] | null |
mp-680576 | [
"Ti",
"Se"
] | [
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36 | 2 | [
[
0.75,
0.8896787166595459,
0.986831545829773
],
[
0.75,
0.38820046186447144,
0.03120304085314274
],
[
0.75,
0.4198715388774872,
0.645352303981781
],
[
0.25,
0.5387559533119202,
0.1595359891653061
],
[
0.75,
0.6103212833404541,
0.4868315458... | {
"a": 3.461454391479492,
"b": 9.504504203796387,
"c": 17.79833221435547,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ti2Se | hard_negative | false | null | 0 | 0.004725 | -0.981399 | true | [
"metallic"
] | null |
mp-680602 | [
"Rh",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 36 | 2 | [
[
0.011540000326931477,
0.6785200238227844,
0.9091160297393799
],
[
0.8345699906349182,
0.8345739841461182,
0.3782919943332672
],
[
0.9884600043296814,
0.32148000597953796,
0.4091159999370575
],
[
0.17805500328540802,
0.02647400088608265,
0.25
],
[
... | {
"a": 7.356156826019287,
"b": 7.515945911407471,
"c": 15.075820922851562,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ce5Rh4 | hard_negative | false | null | 0 | 0.024869 | -0.69041 | true | [
"metallic"
] | null |
mp-683941 | [
"S",
"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,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
... | 76 | 2 | [
[
0.25,
0.466888964176178,
0.9555658102035522
],
[
0.25,
0.507830023765564,
0.27473947405815125
],
[
0.25,
0.9487200975418091,
0.8848176002502441
],
[
0.75,
0.39766842126846313,
0.8640718460083008
],
[
0.75,
0.8619263172149658,
0.4803158640... | {
"a": 3.399056911468506,
"b": 18.644243240356445,
"c": 19.904287338256836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Nb14S5 | hard_negative | false | null | 0 | 0 | -0.659027 | true | [
"sulfide",
"metallic"
] | null |
mp-696 | [
"Si",
"Pt"
] | [
14,
14,
14,
14,
78,
78,
78,
78
] | 8 | 2 | [
[
0.25,
0.6784314513206482,
0.08241941779851913
],
[
0.75,
0.3215685486793518,
0.9175806045532227
],
[
0.25,
0.1784314513206482,
0.41758057475090027
],
[
0.75,
0.8215685486793518,
0.5824193954467773
],
[
0.25,
0.49348488450050354,
0.6939775... | {
"a": 3.607375383377075,
"b": 5.633049488067627,
"c": 5.94198751449585,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiPt | hard_negative | false | null | 0 | 0 | -0.697014 | true | [
"metallic"
] | null |
mp-700 | [
"Ge",
"Se"
] | [
32,
32,
32,
32,
34,
34,
34,
34
] | 8 | 2 | [
[
0.25,
0.11900173127651215,
0.12909863889217377
],
[
0.75,
0.8809982538223267,
0.870901346206665
],
[
0.75,
0.6190017461776733,
0.37090134620666504
],
[
0.25,
0.38099828362464905,
0.629098653793335
],
[
0.25,
0.5154685378074646,
0.84927916... | {
"a": 3.7871878147125244,
"b": 4.664363384246826,
"c": 11.256034851074219,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | GeSe | general_inorganic | false | null | 0.8988 | 0 | -0.451703 | false | null | null |
mp-703 | [
"Rh",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | 36 | 2 | [
[
0.9936320185661316,
0.8195949792861938,
0.0882909968495369
],
[
0.4936319887638092,
0.6804050207138062,
0.4117090106010437
],
[
0.5063679814338684,
0.31959500908851624,
0.9117090106010437
],
[
0.0063680000603199005,
0.18040500581264496,
0.588290989398956... | {
"a": 6.9019389152526855,
"b": 7.333975791931152,
"c": 14.591764450073242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pu5Rh4 | hard_negative | false | null | 0 | 0.415697 | 0.192549 | true | [
"metallic"
] | null |
mp-7092 | [
"Si",
"Ti"
] | [
22,
22,
22,
22,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.37178418040275574,
0.675683856010437
],
[
0.75,
0.6282157897949219,
0.3243161737918854
],
[
0.75,
0.8717842102050781,
0.824316143989563
],
[
0.25,
0.12821580469608307,
0.17568382620811462
],
[
0.25,
0.8553978800773621,
0.543929994... | {
"a": 3.631741523742676,
"b": 4.993483543395996,
"c": 6.51223087310791,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiSi | hard_negative | false | null | 0 | 0 | -0.785364 | true | [
"metallic"
] | null |
mp-726073 | [
"N",
"O"
] | [
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20 | 2 | [
[
0.25,
0.21146899461746216,
0.02659600041806698
],
[
0.25,
0.28853100538253784,
0.5265960097312927
],
[
0.75,
0.7885310053825378,
0.9734039902687073
],
[
0.75,
0.7114689946174622,
0.4734039902687073
],
[
0.25,
0.6065400242805481,
0.3031769... | {
"a": 5.88618803024292,
"b": 7.429059028625488,
"c": 7.9129228591918945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | N2O3 | general_inorganic | false | null | 0.4931 | 1.224303 | 0.607185 | false | [
"oxide"
] | null |
mp-727931 | [
"N",
"S"
] | [
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32 | 2 | [
[
0.8488510251045227,
0.5518180131912231,
0.1277260035276413
],
[
0.6511489748954773,
0.05181799829006195,
0.3722740113735199
],
[
0.15114900469779968,
0.44818198680877686,
0.6277260184288025
],
[
0.3488509953022003,
0.9481819868087769,
0.8722739815711975
... | {
"a": 7.2479047775268555,
"b": 8.276806831359863,
"c": 13.873750686645508,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | S5N3 | general_inorganic | false | null | 0.1714 | 0.355691 | 0.355691 | false | [
"sulfide"
] | null |
mp-728449 | [
"N",
"S"
] | [
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,
7,
7,
7,
7
] | 32 | 2 | [
[
0.3376004993915558,
0.7575273513793945,
0.135078564286232
],
[
0.8376004695892334,
0.7424726486206055,
0.3649214506149292
],
[
0.6623995304107666,
0.24247266352176666,
0.6350785493850708
],
[
0.1623995155096054,
0.25752735137939453,
0.8649214506149292
... | {
"a": 7.79243803024292,
"b": 8.19446086883545,
"c": 13.089707374572754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | S7N | general_inorganic | false | null | 0.673 | 0.228932 | 0.228932 | false | [
"sulfide"
] | null |
mp-7289 | [
"K",
"Te"
] | [
19,
19,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 20 | 2 | [
[
0.7206332087516785,
0.9710775017738342,
0.37698087096214294
],
[
0.22063319385051727,
0.028922470286488533,
0.12301912903785706
],
[
0.27936679124832153,
0.4710775315761566,
0.6230191588401794
],
[
0.7793667912483215,
0.5289224982261658,
0.87698084115982... | {
"a": 4.660317897796631,
"b": 10.223662376403809,
"c": 16.04229736328125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | K2Te3 | general_inorganic | false | null | 0.5752 | 0 | -0.863098 | false | null | null |
mp-731800 | [
"Br",
"Tl"
] | [
81,
81,
81,
81,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
[
0.6643367409706116,
0.25,
0.2472844272851944
],
[
0.8356632590293884,
0.25,
0.7472844123840332
],
[
0.3356632590293884,
0.75,
0.7527155876159668
],
[
0.16433675587177277,
0.75,
0.2527155876159668
],
[
0.8281773328781128,
0.25,
0.415748119... | {
"a": 6.7145915031433105,
"b": 10.567306518554688,
"c": 13.466054916381836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TlBr3 | general_inorganic | false | null | 2.035 | 0 | -0.791201 | false | [
"halide"
] | null |
mp-733797 | [
"O",
"Cl"
] | [
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28 | 2 | [
[
0.5726829767227173,
0.49312499165534973,
0.75
],
[
0.07268299907445908,
0.006874999962747097,
0.75
],
[
0.4273169934749603,
0.5068749785423279,
0.25
],
[
0.9273170232772827,
0.9931250214576721,
0.25
],
[
0.5872899889945984,
0.2733010053634643... | {
"a": 6.057676792144775,
"b": 6.652132034301758,
"c": 10.682122230529785,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ClO6 | hard_negative | false | null | 0 | 0.323969 | 0.129449 | true | [
"oxide",
"halide",
"metallic"
] | null |
mp-7342 | [
"Sm",
"Ir"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
77,
77,
77,
77
] | 16 | 2 | [
[
0.14029113948345184,
0.038133058696985245,
0.25
],
[
0.640291154384613,
0.46186694502830505,
0.75
],
[
0.35970884561538696,
0.5381330847740173,
0.25
],
[
0.859708845615387,
0.9618669152259827,
0.75
],
[
0.6753907799720764,
0.1712374985218048,... | {
"a": 6.486900806427002,
"b": 7.282875061035156,
"c": 9.695380210876465,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm3Ir | hard_negative | false | null | 0 | 0.001495 | -0.565543 | true | [
"metallic"
] | null |
mp-7343 | [
"Y",
"Pt"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
78,
78,
78,
78
] | 16 | 2 | [
[
0.13821588456630707,
0.030537309125065804,
0.25
],
[
0.6382158994674683,
0.46946269273757935,
0.75
],
[
0.3617841303348541,
0.5305373072624207,
0.25
],
[
0.8617841005325317,
0.9694626927375793,
0.75
],
[
0.6799976825714111,
0.1735019385814666... | {
"a": 6.491943359375,
"b": 7.084384441375732,
"c": 9.757172584533691,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y3Pt | hard_negative | false | null | 0 | 0 | -0.764587 | true | [
"metallic"
] | null |
mp-7353 | [
"Cu",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 44 | 2 | [
[
0.040501028299331665,
0.75,
0.5473969578742981
],
[
0.540501058101654,
0.75,
0.9526030421257019
],
[
0.959498941898346,
0.25,
0.4526030421257019
],
[
0.45949897170066833,
0.25,
0.0473969504237175
],
[
0.5624012351036072,
0.4464477300643921,
... | {
"a": 7.7483038902282715,
"b": 8.033353805541992,
"c": 9.864113807678223,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Hf3Cu8 | hard_negative | false | null | 0 | 0 | -0.166531 | true | [
"metallic"
] | null |
mp-7368 | [
"Se",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | [
[
0.25,
0.9977820515632629,
0.8066101670265198
],
[
0.75,
0.002217930043116212,
0.19338983297348022
],
[
0.75,
0.4977820813655853,
0.6933898329734802
],
[
0.25,
0.5022179484367371,
0.3066101670265198
],
[
0.25,
0.18759815394878387,
0.487484... | {
"a": 4.008038520812988,
"b": 10.990463256835938,
"c": 11.094625473022461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Dy2Se3 | general_inorganic | false | null | 0.3663 | 0 | -2.162599 | false | null | null |
mp-737 | [
"Ge",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 36 | 2 | [
[
0.015837229788303375,
0.32293611764907837,
0.9046934843063354
],
[
0.5158372521400452,
0.17706389725208282,
0.5953065156936646
],
[
0.4841627776622772,
0.8229361176490784,
0.09530653059482574
],
[
0.9841627478599548,
0.6770638823509216,
0.404693484306335... | {
"a": 7.013701438903809,
"b": 7.092691898345947,
"c": 13.384719848632812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Hf5Ge4 | hard_negative | false | null | 0 | 0 | -0.76872 | true | [
"metallic"
] | null |
mp-7384 | [
"F",
"Sm"
] | [
62,
62,
62,
62,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.9342280030250549,
0.6318367719650269,
0.75
],
[
0.43422797322273254,
0.8681632280349731,
0.25
],
[
0.5657719969749451,
0.13183677196502686,
0.75
],
[
0.06577201932668686,
0.36816322803497314,
0.25
],
[
0.07481282949447632,
0.981389224529266... | {
"a": 4.377389907836914,
"b": 6.645837783813477,
"c": 7.0245137214660645,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmF3 | general_inorganic | false | null | 7.7298 | 0 | -4.46831 | false | [
"halide"
] | null |
mp-7475 | [
"S",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.14618365466594696,
0.7952498197555542
],
[
0.75,
0.8538163304328918,
0.2047501802444458
],
[
0.25,
0.6461836695671082,
0.7047501802444458
],
[
0.75,
0.35381633043289185,
0.2952498197555542
],
[
0.25,
0.7642408609390259,
0.45584866... | {
"a": 4.158349990844727,
"b": 7.627810955047607,
"c": 15.895402908325195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | La2S3 | general_inorganic | false | null | 1.0358 | 0 | -2.508306 | false | [
"sulfide"
] | null |
mp-754553 | [
"N",
"Zn"
] | [
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] | 20 | 2 | [
[
0.75,
0.08986199647188187,
0.07683199644088745
],
[
0.75,
0.41013801097869873,
0.5768319964408875
],
[
0.75,
0.7510570287704468,
0.2467930018901825
],
[
0.75,
0.07597000151872635,
0.41863301396369934
],
[
0.75,
0.7489429712295532,
0.74679... | {
"a": 3.4052131175994873,
"b": 5.900001049041748,
"c": 12.02051067352295,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Zn3N2 | hard_negative | false | null | 0 | 0.009962 | -0.032961 | true | [
"metallic"
] | null |
mp-754741 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.41734546422958374,
0.25,
0.8564005494117737
],
[
0.9173454642295837,
0.75,
0.6435994505882263
],
[
0.08265455067157745,
0.25,
0.35640057921409607
],
[
0.5826545357704163,
0.75,
0.14359943568706512
],
[
0.22274863719940186,
0.013376479968428... | {
"a": 4.984283447265625,
"b": 5.386686325073242,
"c": 5.8272271156311035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrO2 | general_inorganic | false | null | 3.4022 | 0.113546 | -3.700072 | false | [
"oxide"
] | null |
mp-755573 | [
"O",
"Cs"
] | [
55,
55,
55,
55,
55,
55,
55,
55,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.0073711201548576355,
0.13658635318279266
],
[
0.25,
0.1027873307466507,
0.6133158802986145
],
[
0.75,
0.3972126841545105,
0.11331585794687271
],
[
0.75,
0.49262887239456177,
0.6365863680839539
],
[
0.25,
0.5073711276054382,
0.3634... | {
"a": 5.387545108795166,
"b": 7.049225330352783,
"c": 9.737300872802734,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Cs2O | general_inorganic | false | null | 1.9227 | 0.056972 | -1.123274 | false | [
"oxide"
] | null |
mp-755738 | [
"O",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.007304059807211161,
0.15656252205371857
],
[
0.25,
0.13659891486167908,
0.5883265137672424
],
[
0.75,
0.3634010851383209,
0.08832652866840363
],
[
0.75,
0.4926959276199341,
0.6565625071525574
],
[
0.25,
0.5073040723800659,
0.34343... | {
"a": 4.621953964233398,
"b": 7.139675140380859,
"c": 8.692594528198242,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Rb2O | general_inorganic | false | null | 1.6455 | 0.031952 | -1.101217 | false | [
"oxide"
] | null |
mp-755894 | [
"Li",
"O"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.011545269750058651,
0.15931656956672668
],
[
0.25,
0.141139954328537,
0.5797902941703796
],
[
0.75,
0.358860045671463,
0.07979028671979904
],
[
0.75,
0.4884547293186188,
0.6593165993690491
],
[
0.25,
0.5115452408790588,
0.34068343... | {
"a": 3.0808823108673096,
"b": 5.044571876525879,
"c": 5.816518783569336,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Li2O | electrolyte_relevant | true | 8 | 5.4351 | 0.08436 | -1.977238 | false | [
"li",
"oxide",
"electrolyte_candidate"
] | null |
mp-756041 | [
"O",
"Cr"
] | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0.9622589945793152,
0.040435999631881714,
0.25
],
[
0.4622589945793152,
0.4595640003681183,
0.75
],
[
0.5377410054206848,
0.5404360294342041,
0.25
],
[
0.037741001695394516,
0.9595639705657959,
0.75
],
[
0.1688240021467209,
0.0557360015809536... | {
"a": 4.56978702545166,
"b": 5.851618766784668,
"c": 9.571463584899902,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CrO3 | general_inorganic | false | null | 1.3587 | 0.098553 | -1.458823 | false | [
"oxide"
] | null |
mp-7565 | [
"Ru",
"Sb"
] | [
51,
51,
51,
51,
44,
44,
44,
44
] | 8 | 2 | [
[
0.75,
0.7997409105300903,
0.5810701847076416
],
[
0.25,
0.20025907456874847,
0.418929785490036
],
[
0.75,
0.2997409403324127,
0.9189298152923584
],
[
0.25,
0.7002590894699097,
0.08107020705938339
],
[
0.75,
0.9947370886802673,
0.207335680... | {
"a": 3.7891759872436523,
"b": 5.897561550140381,
"c": 6.6165452003479,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SbRu | hard_negative | false | null | 0 | 0.061211 | -0.155521 | true | [
"metallic"
] | null |
mp-759097 | [
"F",
"V"
] | [
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.605005145072937,
0.02335258573293686,
0.25
],
[
0.18756385147571564,
0.19796057045459747,
0.05123264342546463
],
[
0.18756385147571564,
0.197960... | {
"a": 5.124181270599365,
"b": 5.348000526428223,
"c": 7.425427436828613,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | VF3 | general_inorganic | false | null | 1.6507 | 0.001343 | -3.237185 | false | [
"halide"
] | null |
mp-768242 | [
"O",
"Pt"
] | [
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
],
[
0.8508049845695496,
0.6522849798202515,
0.07858599722385406
],
[
0.14919500052928925,
0.34771499037742615,
0.5785859823226929
],
[
0.8408880233764648,... | {
"a": 4.9286298751831055,
"b": 5.027478218078613,
"c": 7.210064888000488,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PtO3 | hard_negative | false | null | 0 | 0.100088 | -0.594864 | true | [
"oxide",
"metallic"
] | null |
mp-776386 | [
"O",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24 | 2 | [
[
0.25,
0.07491300255060196,
0.5694419741630554
],
[
0.75,
0.5757889747619629,
0.6894310116767883
],
[
0.25,
0.07578899711370468,
0.8105689883232117
],
[
0.75,
0.5749130249023438,
0.9305580258369446
],
[
0.25,
0.42508700489997864,
0.0694419... | {
"a": 3.2868359088897705,
"b": 5.048270225524902,
"c": 20.0839786529541,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrO2 | general_inorganic | false | null | 3.6171 | 0.08829 | -3.725328 | false | [
"oxide"
] | null |
mp-776470 | [
"N",
"Hf"
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 28 | 2 | [
[
0.75,
0.0694197416305542,
0.8753268718719482
],
[
0.75,
0.1060231477022171,
0.40677380561828613
],
[
0.75,
0.22710293531417847,
0.14655399322509766
],
[
0.25,
0.27289706468582153,
0.6465539932250977
],
[
0.25,
0.3939768373966217,
0.906773... | {
"a": 3.2258384227752686,
"b": 9.757328033447266,
"c": 10.658921241760254,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Hf3N4 | general_inorganic | false | null | 1.2648 | 0 | -1.973946 | false | null | null |
mp-7857 | [
"B",
"Ti"
] | [
22,
22,
22,
22,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.37778452038764954,
0.6775113940238953
],
[
0.75,
0.6222155094146729,
0.3224886357784271
],
[
0.75,
0.8777844905853271,
0.8224886059761047
],
[
0.25,
0.12221548706293106,
0.17751136422157288
],
[
0.25,
0.9004140496253967,
0.5300118... | {
"a": 3.05025315284729,
"b": 4.558868885040283,
"c": 6.106364727020264,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | TiB | hard_negative | false | null | 0 | 0 | -0.877514 | true | [
"metallic"
] | null |
mp-7951 | [
"Se",
"Th"
] | [
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.25,
0.7510882019996643,
0.8798803687095642
],
[
0.75,
0.2489118129014969,
0.12011963129043579
],
[
0.25,
0.2510881721973419,
0.6201196312904358
],
[
0.75,
0.7489117980003357,
0.3798803687095642
],
[
0.25,
0.5277760028839111,
0.163093104... | {
"a": 4.453137397766113,
"b": 7.63900089263916,
"c": 9.1022367477417,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ThSe2 | general_inorganic | false | null | 0.6305 | 0 | -2.023258 | false | null | null |
mp-796259 | [
"O",
"Fe"
] | [
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 12 | 2 | [
[
0.25,
0.9938070178031921,
0.1393750011920929
],
[
0.25,
0.5061929821968079,
0.6393749713897705
],
[
0.75,
0.006192999891936779,
0.8606250286102295
],
[
0.75,
0.49380698800086975,
0.3606249988079071
],
[
0.25,
0.8033289909362793,
0.9596859... | {
"a": 3.0364580154418945,
"b": 4.652906894683838,
"c": 9.47586441040039,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | FeO2 | hard_negative | false | null | 0 | 0.204455 | -1.218121 | true | [
"oxide",
"metallic"
] | null |
mp-796383 | [
"O",
"V"
] | [
23,
23,
23,
23,
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,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 44 | 2 | [
[
0.25,
0.62688148021698,
0.04401899874210358
],
[
0.25,
0.87311851978302,
0.5440189838409424
],
[
0.75,
0.37311848998069763,
0.9559810161590576
],
[
0.75,
0.12688149511814117,
0.45598098635673523
],
[
0.25,
0.5516024827957153,
0.8478710055... | {
"a": 3.683367967605591,
"b": 9.480810165405273,
"c": 17.393617630004883,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | V3O8 | general_inorganic | false | null | 0.6103 | 0.128117 | -2.056858 | false | [
"oxide"
] | null |
mp-818 | [
"Si",
"Rh"
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | 8 | 2 | [
[
0.25,
0.6838849186897278,
0.05642994865775108
],
[
0.75,
0.31611505150794983,
0.943570077419281
],
[
0.25,
0.18388493359088898,
0.4435700476169586
],
[
0.75,
0.8161150813102722,
0.556429922580719
],
[
0.25,
0.5021036267280579,
0.702750921... | {
"a": 3.0880115032196045,
"b": 5.548527717590332,
"c": 6.388204097747803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SiRh | hard_negative | false | null | 0 | 0 | -0.84087 | true | [
"metallic"
] | null |
mp-8365 | [
"B",
"Mn"
] | [
25,
25,
25,
25,
5,
5,
5,
5
] | 8 | 2 | [
[
0.25,
0.8772412538528442,
0.1749071180820465
],
[
0.75,
0.12275873124599457,
0.8250929117202759
],
[
0.75,
0.3772412836551666,
0.3250928819179535
],
[
0.25,
0.6227587461471558,
0.6749070882797241
],
[
0.25,
0.38378265500068665,
0.03384432... | {
"a": 2.958242654800415,
"b": 4.107954978942871,
"c": 5.480496883392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MnB | hard_negative | false | null | 0 | 0 | -0.528183 | true | [
"metallic"
] | null |
mp-862762 | [
"Co",
"Pr"
] | [
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
27,
27,
27,
27
] | 16 | 2 | [
[
0.6443182229995728,
0.9461572170257568,
0.75
],
[
0.6776646375656128,
0.660773515701294,
0.07016307860612869
],
[
0.6776646375656128,
0.660773515701294,
0.4298369288444519
],
[
0.8223353624343872,
0.16077351570129395,
0.07016307860612869
],
[
0.8... | {
"a": 6.574781894683838,
"b": 7.083855152130127,
"c": 9.984962463378906,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Pr3Co | hard_negative | false | null | 0 | 0.050775 | 0.050262 | true | [
"metallic"
] | null |
mp-893 | [
"Si",
"Zr"
] | [
40,
40,
40,
40,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.12455523014068604,
0.17523431777954102
],
[
0.75,
0.875444769859314,
0.824765682220459
],
[
0.75,
0.624555230140686,
0.324765682220459
],
[
0.25,
0.37544476985931396,
0.675234317779541
],
[
0.25,
0.636941134929657,
0.0426949597895... | {
"a": 3.792739152908325,
"b": 5.317127227783203,
"c": 7.007303714752197,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | ZrSi | hard_negative | false | null | 0 | 0.000848 | -0.983158 | true | [
"metallic"
] | null |
mp-8956 | [
"S",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.25,
0.9958294630050659,
0.8080376386642456
],
[
0.75,
0.004170530010014772,
0.1919623613357544
],
[
0.75,
0.4958294630050659,
0.6919623613357544
],
[
0.25,
0.5041705369949341,
0.3080376386642456
],
[
0.25,
0.18686671555042267,
0.4897480... | {
"a": 3.8366339206695557,
"b": 10.445537567138672,
"c": 10.557719230651855,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ho2S3 | general_inorganic | false | null | 0.6114 | 0.010578 | -2.365833 | false | [
"sulfide"
] | null |
mp-952967 | [
"Fe",
"Se"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 40 | 2 | [
[
0.4820669889450073,
0.5083109736442566,
0.19664600491523743
],
[
0.6809999942779541,
0.41309601068496704,
0.00862099975347519
],
[
0.2517760097980499,
0.25,
0.2990820109844208
],
[
0.1809999942779541,
0.08690399676561356,
0.4913789927959442
],
[
... | {
"a": 5.646255016326904,
"b": 7.963575839996338,
"c": 12.537004470825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Fe7Se3 | hard_negative | false | null | 0 | 0.264548 | -0.040203 | true | [
"metallic"
] | null |
mp-972228 | [
"As",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
33,
33,
33,
33,
33,
33,
33,
33
] | 20 | 2 | [
[
0.75,
0.2037130445241928,
0.21525809168815613
],
[
0.25,
0.703713059425354,
0.28474190831184387
],
[
0.75,
0.2962869703769684,
0.7152580618858337
],
[
0.25,
0.796286940574646,
0.7847419381141663
],
[
0.25,
0.4325316846370697,
0.1241877302... | {
"a": 3.763911008834839,
"b": 10.148262023925781,
"c": 10.587564468383789,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Zr3As2 | hard_negative | false | null | 0 | 0 | -1.04988 | true | [
"metallic"
] | null |
mp-973682 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5
] | 16 | 2 | [
[
0.6179900169372559,
0.9798709750175476,
0.25
],
[
0.6485559940338135,
0.6758139729499817,
0.5560240149497986
],
[
0.6485559940338135,
0.6758139729499817,
0.9439759850502014
],
[
0.8514440059661865,
0.17581400275230408,
0.5560240149497986
],
[
0.8... | {
"a": 4.363494873046875,
"b": 5.4061689376831055,
"c": 6.66140079498291,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Fe3B | hard_negative | false | null | 0 | 0.017157 | -0.213463 | true | [
"metallic"
] | null |
mp-978 | [
"Sr",
"Sn"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50
] | 12 | 2 | [
[
0.25,
0.9787565469741821,
0.17985132336616516
],
[
0.75,
0.021243475377559662,
0.8201486468315125
],
[
0.25,
0.47875651717185974,
0.32014867663383484
],
[
0.75,
0.5212434530258179,
0.6798513531684875
],
[
0.75,
0.6549336314201355,
0.07377... | {
"a": 5.377207279205322,
"b": 8.459013938903809,
"c": 10.101014137268066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sr2Sn | general_inorganic | false | null | 0.1524 | 0 | -0.727467 | false | null | null |
mp-979911 | [
"Y",
"Au"
] | [
39,
39,
39,
39,
39,
39,
39,
39,
79,
79,
79,
79
] | 12 | 2 | [
[
0.25,
0.14578844606876373,
0.08354157209396362
],
[
0.75,
0.4872724413871765,
0.1739276945590973
],
[
0.75,
0.9872724413871765,
0.3260723054409027
],
[
0.25,
0.6457884311676025,
0.4164584279060364
],
[
0.75,
0.3542115390300751,
0.58354157... | {
"a": 4.976622104644775,
"b": 7.157513618469238,
"c": 8.911803245544434,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Y2Au | hard_negative | false | null | 0 | 0 | -0.720264 | true | [
"metallic"
] | null |
mp-980752 | [
"Co",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27
] | 16 | 2 | [
[
0.14361627399921417,
0.45181000232696533,
0.75
],
[
0.1802341341972351,
0.16759340465068817,
0.07011494785547256
],
[
0.1802341341972351,
0.16759340465068817,
0.42988505959510803
],
[
0.3197658658027649,
0.6675934195518494,
0.07011494785547256
],
[
... | {
"a": 6.382018089294434,
"b": 6.953209400177002,
"c": 9.744060516357422,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Sm3Co | hard_negative | false | null | 0 | 0 | -0.092368 | true | [
"metallic"
] | null |
mp-980769 | [
"Cu",
"Sm"
] | [
62,
62,
62,
62,
29,
29,
29,
29
] | 8 | 2 | [
[
0.25,
0.6202448010444641,
0.6803564429283142
],
[
0.75,
0.12024477869272232,
0.8196435570716858
],
[
0.25,
0.8797551989555359,
0.18035642802715302
],
[
0.75,
0.3797552287578583,
0.3196435570716858
],
[
0.25,
0.11486946791410446,
0.5335374... | {
"a": 4.531250953674316,
"b": 5.4129252433776855,
"c": 7.312891483306885,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | SmCu | hard_negative | false | null | 0 | 0 | -0.215817 | true | [
"metallic"
] | null |
mp-982385 | [
"S",
"Np"
] | [
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
93,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 32 | 2 | [
[
0.02160573936998844,
0.00241800001822412,
0.32358023524284363
],
[
0.5216057300567627,
0.9975820183753967,
0.17641974985599518
],
[
0.4783942699432373,
0.49758198857307434,
0.823580265045166
],
[
0.9783942699432373,
0.5024179816246033,
0.676419734954834
... | {
"a": 7.47758674621582,
"b": 8.077022552490234,
"c": 11.841262817382812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Np3S5 | hard_negative | false | null | 0 | 0 | -2.097926 | true | [
"sulfide",
"metallic"
] | null |
mp-9905 | [
"Si",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14
] | 12 | 2 | [
[
0.75,
0.4791189432144165,
0.17070582509040833
],
[
0.25,
0.5208810567855835,
0.8292942047119141
],
[
0.75,
0.9791189432144165,
0.3292941749095917
],
[
0.25,
0.0208810493350029,
0.6707057952880859
],
[
0.25,
0.1456688940525055,
0.082549378... | {
"a": 5.425146102905273,
"b": 8.529227256774902,
"c": 10.16370964050293,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | Ba2Si | hard_negative | false | null | 0 | 0 | -0.290135 | true | [
"metallic"
] | null |
mp-995183 | [
"C",
"O"
] | [
6,
6,
6,
6,
8,
8,
8,
8
] | 8 | 2 | [
[
0.75,
0.0757249966263771,
0.03473399952054024
],
[
0.25,
0.5757250189781189,
0.46526598930358887
],
[
0.25,
0.9242749810218811,
0.9652659893035889
],
[
0.75,
0.4242750108242035,
0.5347340106964111
],
[
0.75,
0.2928209900856018,
0.13491100... | {
"a": 2.5573039054870605,
"b": 4.347525119781494,
"c": 7.713633060455322,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | CO | hard_negative | false | null | 0 | 0.549428 | -0.777115 | true | [
"oxide",
"metallic"
] | null |
mp-9967 | [
"Si",
"Nd"
] | [
60,
60,
60,
60,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.38636961579322815,
0.6792621612548828
],
[
0.75,
0.6136303544044495,
0.3207378089427948
],
[
0.75,
0.8863696455955505,
0.8207378387451172
],
[
0.25,
0.11363036930561066,
0.179262176156044
],
[
0.25,
0.8793615102767944,
0.534994423... | {
"a": 3.937344789505005,
"b": 5.935615062713623,
"c": 8.277527809143066,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | NdSi | hard_negative | false | null | 0 | 0 | -0.82868 | true | [
"metallic"
] | null |
mp-9968 | [
"Si",
"Pr"
] | [
59,
59,
59,
59,
14,
14,
14,
14
] | 8 | 2 | [
[
0.25,
0.3866470754146576,
0.6792378425598145
],
[
0.75,
0.6133529543876648,
0.32076218724250793
],
[
0.75,
0.8866470456123352,
0.8207621574401855
],
[
0.25,
0.113352932035923,
0.17923781275749207
],
[
0.25,
0.881035566329956,
0.5344879627... | {
"a": 3.9619712829589844,
"b": 5.990395545959473,
"c": 8.357089042663574,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | PrSi | hard_negative | false | null | 0 | 0 | -0.698613 | true | [
"metallic"
] | null |
mp-9998 | [
"As",
"Mo"
] | [
42,
42,
42,
42,
33,
33,
33,
33
] | 8 | 2 | [
[
0.25,
0.5143442749977112,
0.6826539039611816
],
[
0.75,
0.48565569519996643,
0.31734612584114075
],
[
0.25,
0.014344300143420696,
0.8173460960388184
],
[
0.75,
0.9856557250022888,
0.18265387415885925
],
[
0.25,
0.6886550188064575,
0.06986... | {
"a": 3.384051561355591,
"b": 6.0332512855529785,
"c": 6.375426769256592,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 62 | MoAs | hard_negative | false | null | 0 | 0.047278 | -0.266729 | true | [
"metallic"
] | null |
mp-1001612 | [
"Si",
"Lu"
] | [
71,
71,
71,
71,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.14070740342140198,
0.25
],
[
0.5,
0.359292596578598,
0.75
],
[
0.5,
0.6407074332237244,
0.25
],
[
0,
0.8592925667762756,
0.75
],
[
0,
0.4215959906578064,
0.25
],
[
0.5,
0.0784040093421936,
0.75
],
[
0.5,
0... | {
"a": 4.154573917388916,
"b": 10.260653495788574,
"c": 3.7443511486053467,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuSi | hard_negative | false | null | 0 | 0 | -0.859409 | true | [
"metallic"
] | null |
mp-1001613 | [
"Ga",
"Lu"
] | [
71,
71,
71,
71,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.1387065351009369,
0.25
],
[
0.5,
0.3612934648990631,
0.75
],
[
0.5,
0.6387065052986145,
0.25
],
[
0,
0.8612934947013855,
0.75
],
[
0,
0.42165255546569824,
0.25
],
[
0.5,
0.07834743708372116,
0.75
],
[
0.5,
... | {
"a": 4.224941730499268,
"b": 10.495359420776367,
"c": 3.9609742164611816,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuGa | hard_negative | false | null | 0 | 0 | -0.714012 | true | [
"metallic"
] | null |
mp-1002104 | [
"La",
"Pt"
] | [
57,
57,
57,
57,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.635618269443512,
0.75
],
[
0,
0.864381730556488,
0.25
],
[
0,
0.13561828434467316,
0.75
],
[
0.5,
0.36438173055648804,
0.25
],
[
0.5,
0.9088039994239807,
0.75
],
[
0,
0.5911960005760193,
0.25
],
[
0,
0.4... | {
"a": 3.985013961791992,
"b": 11.1658296585083,
"c": 4.546314716339111,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaPt | hard_negative | false | null | 0 | 0 | -1.297595 | true | [
"metallic"
] | null |
mp-1002107 | [
"Rh",
"La"
] | [
57,
57,
57,
57,
45,
45,
45,
45
] | 8 | 2 | [
[
0.5,
0.6386439800262451,
0.75
],
[
0,
0.8613560199737549,
0.25
],
[
0,
0.1386439949274063,
0.75
],
[
0.5,
0.3613559901714325,
0.25
],
[
0.5,
0.9116013050079346,
0.75
],
[
0,
0.5883986949920654,
0.25
],
[
0,
0.4... | {
"a": 3.9651763439178467,
"b": 11.48453426361084,
"c": 4.147561550140381,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaRh | hard_negative | false | null | 0.0812 | 0 | -0.739852 | false | null | null |
mp-1002115 | [
"Pd",
"La"
] | [
57,
57,
57,
57,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6351754069328308,
0.75
],
[
0,
0.8648245930671692,
0.25
],
[
0,
0.13517537713050842,
0.75
],
[
0.5,
0.3648246228694916,
0.25
],
[
0.5,
0.9127914309501648,
0.75
],
[
0,
0.5872085690498352,
0.25
],
[
0,
0.... | {
"a": 3.985933780670166,
"b": 11.034140586853027,
"c": 4.658344268798828,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaPd | hard_negative | false | null | 0 | 0 | -0.856434 | true | [
"metallic"
] | null |
mp-1002133 | [
"Ga",
"La"
] | [
57,
57,
57,
57,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13953973352909088,
0.25
],
[
0.5,
0.3604602813720703,
0.75
],
[
0.5,
0.6395397186279297,
0.25
],
[
0,
0.8604602813720703,
0.75
],
[
0,
0.43278440833091736,
0.25
],
[
0.5,
0.06721559166908264,
0.75
],
[
0.5,
... | {
"a": 4.590081214904785,
"b": 11.443612098693848,
"c": 4.2572526931762695,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaGa | hard_negative | false | null | 0 | 0 | -0.695789 | true | [
"metallic"
] | null |
mp-1002136 | [
"La",
"Au"
] | [
57,
57,
57,
57,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6350173354148865,
0.75
],
[
0,
0.8649826645851135,
0.25
],
[
0,
0.13501735031604767,
0.75
],
[
0.5,
0.3649826645851135,
0.25
],
[
0.5,
0.9130009412765503,
0.75
],
[
0,
0.5869990587234497,
0.25
],
[
0,
0.... | {
"a": 3.9926652908325195,
"b": 11.56062126159668,
"c": 4.792863845825195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaAu | hard_negative | false | null | 0 | 0 | -0.824409 | true | [
"metallic"
] | null |
mp-1007666 | [
"Ho",
"Au"
] | [
67,
67,
67,
67,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6383388042449951,
0.75
],
[
0,
0.8616611957550049,
0.25
],
[
0,
0.13833878934383392,
0.75
],
[
0.5,
0.3616611957550049,
0.25
],
[
0.5,
0.9110677242279053,
0.75
],
[
0,
0.5889322757720947,
0.25
],
[
0,
0.... | {
"a": 3.7082931995391846,
"b": 10.842366218566895,
"c": 4.617361545562744,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoAu | hard_negative | false | null | 0 | 0 | -0.995605 | true | [
"metallic"
] | null |
mp-1007691 | [
"Hf",
"Pt"
] | [
72,
72,
72,
72,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
0.6423062086105347,
0.75
],
[
0,
0.8576937913894653,
0.25
],
[
0,
0.14230622351169586,
0.75
],
[
0.5,
0.35769376158714294,
0.25
],
[
0.5,
0.9068834185600281,
0.75
],
[
0,
0.5931165814399719,
0.25
],
[
0,
0... | {
"a": 3.369709014892578,
"b": 10.320292472839355,
"c": 4.263137340545654,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfPt | hard_negative | false | null | 0 | 0 | -1.260587 | true | [
"metallic"
] | null |
mp-1007692 | [
"Pd",
"Hf"
] | [
72,
72,
72,
72,
46,
46,
46,
46
] | 8 | 2 | [
[
0.5,
0.6425116658210754,
0.75
],
[
0,
0.8574883341789246,
0.25
],
[
0,
0.14251169562339783,
0.75
],
[
0.5,
0.3574883043766022,
0.25
],
[
0.5,
0.9108464121818542,
0.75
],
[
0,
0.5891535878181458,
0.25
],
[
0,
0.... | {
"a": 3.2809295654296875,
"b": 10.298066139221191,
"c": 4.348499774932861,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfPd | hard_negative | false | null | 0 | 0 | -0.706311 | true | [
"metallic"
] | null |
mp-1007881 | [
"B",
"Fe"
] | [
26,
26,
26,
26,
5,
5,
5,
5
] | 8 | 2 | [
[
0.5,
0.6457698345184326,
0.75
],
[
0,
0.8542301654815674,
0.25
],
[
0,
0.145769864320755,
0.75
],
[
0.5,
0.354230135679245,
0.25
],
[
0.5,
0.9333902597427368,
0.75
],
[
0,
0.5666097402572632,
0.25
],
[
0,
0.433... | {
"a": 2.904902458190918,
"b": 7.5837907791137695,
"c": 2.9207711219787598,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | FeB | hard_negative | false | null | 0 | 0 | -0.387947 | true | [
"metallic"
] | null |
mp-1007918 | [
"Dy",
"Au"
] | [
66,
66,
66,
66,
79,
79,
79,
79
] | 8 | 2 | [
[
0,
0.6385902166366577,
0.75
],
[
0.5,
0.8614097833633423,
0.25
],
[
0.5,
0.1385902464389801,
0.75
],
[
0,
0.3614097535610199,
0.25
],
[
0,
0.9117965698242188,
0.75
],
[
0.5,
0.5882034301757812,
0.25
],
[
0.5,
0... | {
"a": 3.72855281829834,
"b": 10.903576850891113,
"c": 4.624021053314209,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | DyAu | hard_negative | false | null | 0 | 0 | -0.877821 | true | [
"metallic"
] | null |
mp-1007922 | [
"Cu",
"I"
] | [
29,
29,
29,
29,
53,
53,
53,
53
] | 8 | 2 | [
[
0.07956116646528244,
0.5,
0.75
],
[
0.920438826084137,
0.5,
0.25
],
[
0.579561173915863,
0,
0.75
],
[
0.42043882608413696,
0,
0.25
],
[
0.7299573421478271,
0.5,
0.75
],
[
0.27004268765449524,
0.5,
0.25
],
[
0.22995... | {
"a": 7.422172546386719,
"b": 7.466335296630859,
"c": 4.306997776031494,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CuI | general_inorganic | false | null | 0.9456 | 0.058091 | -0.285327 | false | [
"halide"
] | null |
mp-1008471 | [
"Cd",
"Te"
] | [
48,
48,
48,
48,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.1417980045080185,
0.75
],
[
0.5,
0.8582019805908203,
0.25
],
[
0,
0.6417980194091797,
0.75
],
[
0,
0.3582020103931427,
0.25
],
[
0.5,
0.7225180268287659,
0.75
],
[
0.5,
0.2774820029735565,
0.25
],
[
0,
0... | {
"a": 5.946229934692383,
"b": 7.037868022918701,
"c": 5.776505947113037,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CdTe | hard_negative | false | null | 0 | 0.18397 | -0.37677 | true | [
"metallic"
] | null |
mp-1008487 | [
"B",
"W"
] | [
5,
5,
5,
5,
74,
74,
74,
74
] | 8 | 2 | [
[
0,
0.4389781653881073,
0.25
],
[
0.5,
0.061021838337183,
0.75
],
[
0.5,
0.9389781355857849,
0.25
],
[
0,
0.5610218644142151,
0.75
],
[
0,
0.14461477100849152,
0.25
],
[
0.5,
0.3553852438926697,
0.75
],
[
0.5,
0... | {
"a": 3.1618120670318604,
"b": 8.482231140136719,
"c": 3.0951263904571533,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BW | hard_negative | false | null | 0 | 0.014055 | -0.345655 | true | [
"metallic"
] | null |
mp-1008505 | [
"Pd",
"Ba"
] | [
56,
56,
56,
56,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0.6386491656303406,
0.75
],
[
0.5,
0.8613508343696594,
0.25
],
[
0.5,
0.1386491358280182,
0.75
],
[
0,
0.3613508641719818,
0.25
],
[
0,
0.9329797029495239,
0.75
],
[
0.5,
0.5670202970504761,
0.25
],
[
0.5,
0... | {
"a": 4.4864678382873535,
"b": 11.892267227172852,
"c": 4.679990768432617,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaPd | hard_negative | false | null | 0.0268 | 0.005573 | -0.543628 | false | null | null |
mp-1009 | [
"Si",
"Sr"
] | [
38,
38,
38,
38,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28 | 2 | [
[
0.5,
0.22437100112438202,
0.75
],
[
0,
0.2756290137767792,
0.25
],
[
0,
0.7243710160255432,
0.75
],
[
0.5,
0.7756289839744568,
0.25
],
[
0,
0.02246999926865101,
0.6007080078125
],
[
0.5,
0.47753000259399414,
0.399291992187... | {
"a": 4.489026069641113,
"b": 10.331640243530273,
"c": 11.7091646194458,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrSi6 | hard_negative | false | null | 0 | 0.113595 | -0.061141 | true | [
"metallic"
] | null |
mp-1014296 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16 | 2 | [
[
0.5,
0.46215400099754333,
0.75
],
[
0,
0.037845999002456665,
0.25
],
[
0,
0.33320900797843933,
0.49985700845718384
],
[
0.5,
0.16679100692272186,
0.5001429915428162
],
[
0.5,
0.16679100692272186,
0.9998570084571838
],
[
0,
0.3... | {
"a": 2.4319698810577393,
"b": 4.212639808654785,
"c": 13.452985763549805,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | C3N | hard_negative | false | null | 0 | 0.310687 | 0.310687 | true | [
"metallic"
] | null |
mp-1014565 | [
"N",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
... | 144 | 2 | [
[
0.5,
0.7264840006828308,
0.4368399977684021
],
[
0.5,
0.2735159993171692,
0.5631600022315979
],
[
0.5,
0.7264840006828308,
0.0631600022315979
],
[
0.5,
0.2735159993171692,
0.9368399977684021
],
[
0.5,
0.8770700097084045,
0.436264991760253... | {
"a": 15.917816162109375,
"b": 22.350379943847656,
"c": 9.176786422729492,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CrN2 | hard_negative | false | null | 0 | 0.352862 | -0.146596 | true | [
"metallic"
] | null |
mp-1016106 | [
"Zn",
"Hf"
] | [
72,
72,
72,
72,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 68 | 2 | [
[
0.5,
0.45291388034820557,
0.75
],
[
0.5,
0.5470861196517944,
0.25
],
[
0,
0.9529138803482056,
0.75
],
[
0,
0.04708610847592354,
0.25
],
[
0.6689536571502686,
0.3144367039203644,
0.93185955286026
],
[
0.33104634284973145,
0.685... | {
"a": 7.6388349533081055,
"b": 11.408833503723145,
"c": 11.586665153503418,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfZn16 | hard_negative | false | null | 0 | 0 | -0.067753 | true | [
"metallic"
] | null |
mp-1016109 | [
"Zn",
"Zr"
] | [
40,
40,
40,
40,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
... | 68 | 2 | [
[
0.5,
0.45302194356918335,
0.75
],
[
0.5,
0.5469780564308167,
0.25
],
[
0,
0.9530219435691833,
0.75
],
[
0,
0.046978071331977844,
0.25
],
[
0.6694319844245911,
0.3145599365234375,
0.9322795271873474
],
[
0.33056801557540894,
0.... | {
"a": 7.66124153137207,
"b": 11.432343482971191,
"c": 11.621780395507812,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrZn16 | hard_negative | false | null | 0 | 0.014269 | -0.086321 | true | [
"metallic"
] | null |
mp-1017507 | [
"Tm",
"Au"
] | [
69,
69,
69,
69,
79,
79,
79,
79
] | 8 | 2 | [
[
0.5,
0.6391315460205078,
0.75
],
[
0,
0.8608684539794922,
0.25
],
[
0,
0.1391315460205078,
0.75
],
[
0.5,
0.3608684539794922,
0.25
],
[
0.5,
0.9111924767494202,
0.75
],
[
0,
0.5888075232505798,
0.25
],
[
0,
0.4... | {
"a": 3.649486780166626,
"b": 10.777800559997559,
"c": 4.5877275466918945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TmAu | hard_negative | false | null | 0 | 0 | -1.006067 | true | [
"metallic"
] | null |
mp-1018047 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
50,
50,
50,
50
] | 8 | 2 | [
[
0,
0.13621455430984497,
0.25
],
[
0.5,
0.36378544569015503,
0.75
],
[
0.5,
0.636214554309845,
0.25
],
[
0,
0.863785445690155,
0.75
],
[
0,
0.4135248363018036,
0.25
],
[
0.5,
0.08647516369819641,
0.75
],
[
0.5,
... | {
"a": 4.840939998626709,
"b": 11.991419792175293,
"c": 4.44608211517334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaSn | hard_negative | false | null | 0 | 0 | -0.92604 | true | [
"metallic"
] | null |
mp-1018056 | [
"Ni",
"Hf"
] | [
72,
72,
72,
72,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.6389855742454529,
0.75
],
[
0,
0.8610144257545471,
0.25
],
[
0,
0.13898560404777527,
0.75
],
[
0.5,
0.36101439595222473,
0.25
],
[
0.5,
0.9157454967498779,
0.75
],
[
0,
0.5842545032501221,
0.25
],
[
0,
0... | {
"a": 3.201860189437866,
"b": 9.833880424499512,
"c": 4.03489351272583,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfNi | hard_negative | false | null | 0 | 0 | -0.516686 | true | [
"metallic"
] | null |
mp-1018057 | [
"Be",
"Hf"
] | [
72,
72,
72,
72,
4,
4,
4,
4
] | 8 | 2 | [
[
0.5,
0.6510417461395264,
0.75
],
[
0,
0.8489582538604736,
0.25
],
[
0,
0.15104174613952637,
0.75
],
[
0.5,
0.34895825386047363,
0.25
],
[
0.5,
0.9397416710853577,
0.75
],
[
0,
0.5602583289146423,
0.25
],
[
0,
0... | {
"a": 3.3027472496032715,
"b": 10.054497718811035,
"c": 3.7292778491973877,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HfBe | hard_negative | false | null | 0 | 0.05908 | -0.078552 | true | [
"metallic"
] | null |
mp-1018073 | [
"Ga",
"Ho"
] | [
67,
67,
67,
67,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13884927332401276,
0.25
],
[
0.5,
0.36115074157714844,
0.75
],
[
0.5,
0.6388492584228516,
0.25
],
[
0,
0.8611507415771484,
0.75
],
[
0,
0.4245367646217346,
0.25
],
[
0.5,
0.07546323537826538,
0.75
],
[
0.5,
... | {
"a": 4.301036357879639,
"b": 10.744132995605469,
"c": 4.024807453155518,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | HoGa | hard_negative | false | null | 0 | 0 | -0.620717 | true | [
"metallic"
] | null |
mp-1018077 | [
"Ga",
"Er"
] | [
68,
68,
68,
68,
31,
31,
31,
31
] | 8 | 2 | [
[
0,
0.13848736882209778,
0.25
],
[
0.5,
0.3615126311779022,
0.75
],
[
0.5,
0.6384873986244202,
0.25
],
[
0,
0.8615126013755798,
0.75
],
[
0,
0.4232795536518097,
0.25
],
[
0.5,
0.07672044634819031,
0.75
],
[
0.5,
... | {
"a": 4.287585735321045,
"b": 10.668620109558105,
"c": 4.004280090332031,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErGa | hard_negative | false | null | 0 | 0 | -0.731368 | true | [
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.