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-31205 | [
"Fe",
"Zr"
] | [
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
26,
26,
26,
26
] | 16 | 2 | [
[
0,
0.41931429505348206,
0.25
],
[
0.5,
0.08068569749593735,
0.75
],
[
0,
0.13839903473854065,
0.4379159212112427
],
[
0.5,
0.36160096526145935,
0.5620840787887573
],
[
0.5,
0.36160096526145935,
0.9379159212112427
],
[
0,
0.138... | {
"a": 3.2627220153808594,
"b": 10.926746368408203,
"c": 8.956798553466797,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Zr3Fe | hard_negative | false | null | 0 | 0 | -0.109468 | true | [
"metallic"
] | null |
mp-31253 | [
"Ga",
"Ir"
] | [
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | 36 | 2 | [
[
0.5,
0.4415871202945709,
0.10500609129667282
],
[
0,
0.05841286852955818,
0.8949939012527466
],
[
0,
0.05841286852955818,
0.6050060987472534
],
[
0.5,
0.4415871202945709,
0.3949939012527466
],
[
0,
0.3212706744670868,
0.018083879724144936... | {
"a": 3.89007830619812,
"b": 13.003405570983887,
"c": 10.912712097167969,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ga2Ir | hard_negative | false | null | 0 | 0 | -0.517289 | true | [
"metallic"
] | null |
mp-31324 | [
"Li",
"In"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49
] | 12 | 2 | [
[
0.5,
0.2573545575141907,
0.75
],
[
0,
0.24264544248580933,
0.25
],
[
0,
0.41054755449295044,
0.75
],
[
0.5,
0.08945245295763016,
0.25
],
[
0,
0.7573545575141907,
0.75
],
[
0.5,
0.7426454424858093,
0.25
],
[
0.5,
... | {
"a": 4.693272113800049,
"b": 10.059684753417969,
"c": 4.679513931274414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Li2In | hard_negative | true | 8 | 0 | 0 | -0.369419 | true | [
"li",
"metallic"
] | null |
mp-31380 | [
"Pd",
"Sm"
] | [
62,
62,
62,
62,
46,
46,
46,
46
] | 8 | 2 | [
[
0,
0.8633249998092651,
0.75
],
[
0.5,
0.6366750001907349,
0.25
],
[
0.5,
0.36332499980926514,
0.75
],
[
0,
0.13667498528957367,
0.25
],
[
0,
0.5856691002845764,
0.75
],
[
0.5,
0.9143308997154236,
0.25
],
[
0.5,
... | {
"a": 3.803117513656616,
"b": 10.693218231201172,
"c": 4.610006809234619,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmPd | hard_negative | false | null | 0 | 0 | -0.884356 | true | [
"metallic"
] | null |
mp-31502 | [
"Sc",
"Cd"
] | [
21,
21,
21,
21,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 32 | 2 | [
[
0.5,
0.9785217642784119,
0.25
],
[
0.5,
0.021478209644556046,
0.75
],
[
0,
0.47852179408073425,
0.25
],
[
0,
0.5214782357215881,
0.75
],
[
0.798087477684021,
0.199100524187088,
0.25
],
[
0.2019125521183014,
0.8008994460105896,... | {
"a": 7.325239658355713,
"b": 10.098482131958008,
"c": 9.317485809326172,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ScCd7 | hard_negative | false | null | 0 | 0 | -0.12509 | true | [
"metallic"
] | null |
mp-31509 | [
"In",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 2 | [
[
0.5,
0.8225820064544678,
0.75
],
[
0.5,
0.17741800844669342,
0.25
],
[
0.5,
0.3751058578491211,
0.75
],
[
0.5,
0.6248941421508789,
0.25
],
[
0,
0.3225819766521454,
0.75
],
[
0,
0.6774179935455322,
0.25
],
[
0,
... | {
"a": 8.300165176391602,
"b": 12.760446548461914,
"c": 5.592797756195068,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaIn | hard_negative | false | null | 0 | 0 | -0.416391 | true | [
"metallic"
] | null |
mp-378 | [
"Si",
"Er"
] | [
68,
68,
68,
68,
14,
14,
14,
14
] | 8 | 2 | [
[
0,
0.8592568039894104,
0.25
],
[
0.5,
0.6407431960105896,
0.75
],
[
0.5,
0.359256774187088,
0.25
],
[
0,
0.140743225812912,
0.75
],
[
0,
0.5770054459571838,
0.25
],
[
0.5,
0.9229945540428162,
0.75
],
[
0.5,
0.0... | {
"a": 4.219758033752441,
"b": 10.41392707824707,
"c": 3.7873129844665527,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErSi | hard_negative | false | null | 0 | 0.002141 | -0.88498 | true | [
"metallic"
] | null |
mp-504781 | [
"I",
"Np"
] | [
93,
93,
93,
93,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16 | 2 | [
[
0,
0.2627963721752167,
0.25
],
[
0.5,
0.23720364272594452,
0.75
],
[
0.5,
0.7627963423728943,
0.25
],
[
0,
0.7372036576271057,
0.75
],
[
0.5,
0.4166609048843384,
0.25
],
[
0,
0.08333908766508102,
0.75
],
[
0,
0... | {
"a": 4.331735134124756,
"b": 14.764826774597168,
"c": 10.033037185668945,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NpI3 | hard_negative | false | null | 0 | 0 | -1.213473 | true | [
"halide",
"metallic"
] | null |
mp-510140 | [
"Co",
"Pu"
] | [
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
27,
27,
27,
27
] | 16 | 2 | [
[
0,
0.07743799686431885,
0.75
],
[
0.5,
0.42256200313568115,
0.25
],
[
0,
0.3670949935913086,
0.5544139742851257
],
[
0.5,
0.1329050064086914,
0.4455859959125519
],
[
0.5,
0.1329050064086914,
0.05441400036215782
],
[
0,
0.36709... | {
"a": 3.4033379554748535,
"b": 11.127238273620605,
"c": 9.02633285522461,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Pu3Co | hard_negative | false | null | 0 | 0.80289 | 0.7655 | true | [
"metallic"
] | null |
mp-511 | [
"Ge",
"Pr"
] | [
59,
59,
59,
59,
32,
32,
32,
32
] | 8 | 2 | [
[
0.5,
0.8614649176597595,
0.75
],
[
0,
0.6385350823402405,
0.25
],
[
0,
0.3614649176597595,
0.75
],
[
0.5,
0.13853509724140167,
0.25
],
[
0.5,
0.579548716545105,
0.75
],
[
0,
0.920451283454895,
0.25
],
[
0,
0.07... | {
"a": 4.522711277008057,
"b": 11.181008338928223,
"c": 4.084753513336182,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrGe | hard_negative | false | null | 0 | 0.001099 | -0.922416 | true | [
"metallic"
] | null |
mp-513 | [
"Ge",
"Er"
] | [
68,
68,
68,
68,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 16 | 2 | [
[
0,
0.583184540271759,
0.25
],
[
0.5,
0.916815459728241,
0.75
],
[
0.5,
0.08318456262350082,
0.25
],
[
0,
0.4168154299259186,
0.75
],
[
0.5,
0.6894376873970032,
0.25
],
[
0,
0.8105623126029968,
0.75
],
[
0.5,
0.... | {
"a": 3.992844820022583,
"b": 20.773061752319336,
"c": 3.8745903968811035,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ErGe3 | hard_negative | false | null | 0 | 0.005653 | -0.442494 | true | [
"metallic"
] | null |
mp-538 | [
"Ca",
"Ag"
] | [
20,
20,
20,
20,
47,
47,
47,
47
] | 8 | 2 | [
[
0.5,
0.3579713702201843,
0.75
],
[
0,
0.14202862977981567,
0.25
],
[
0,
0.8579713702201843,
0.75
],
[
0.5,
0.6420286297798157,
0.25
],
[
0.5,
0.07403035461902618,
0.75
],
[
0,
0.4259696304798126,
0.25
],
[
0,
0... | {
"a": 4.044984817504883,
"b": 11.505117416381836,
"c": 4.6120500564575195,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CaAg | hard_negative | false | null | 0 | 0 | -0.306087 | true | [
"metallic"
] | null |
mp-540660 | [
"As",
"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,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 56 | 2 | [
[
0,
0.2636964023113251,
0.15984567999839783
],
[
0.5,
0.23630359768867493,
0.8401542901992798
],
[
0.5,
0.23630359768867493,
0.6598457098007202
],
[
0,
0.2636964023113251,
0.3401543200016022
],
[
0,
0.46844619512557983,
0.11927078664302826... | {
"a": 3.555321216583252,
"b": 14.778634071350098,
"c": 18.83721160888672,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nb4As3 | hard_negative | false | null | 0 | 0.025108 | -0.583175 | true | [
"metallic"
] | null |
mp-540782 | [
"V",
"As"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
... | 56 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.44158700108528137,
0.25
],
[
0,
0.05841299891471863,
0.75
],
[
0,
0.266510009765625,
0.6632239818572998
],
[
0.5,
0.2334900051355362,
0.3367759883403778
],
[
0.5,
0.2334900051... | {
"a": 3.3942461013793945,
"b": 13.694822311401367,
"c": 18.020252227783203,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V4As3 | hard_negative | false | null | 0 | 0.00857 | -0.598794 | true | [
"metallic"
] | null |
mp-541441 | [
"Zn",
"Te"
] | [
30,
30,
30,
30,
52,
52,
52,
52
] | 8 | 2 | [
[
0.5,
0.869704008102417,
0.25
],
[
0.5,
0.1302960067987442,
0.75
],
[
0,
0.369704008102417,
0.25
],
[
0,
0.630295991897583,
0.75
],
[
0.5,
0.27495700120925903,
0.25
],
[
0.5,
0.725042998790741,
0.75
],
[
0,
0.77... | {
"a": 5.541391849517822,
"b": 6.7154340744018555,
"c": 5.434805870056152,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZnTe | hard_negative | false | null | 0 | 0.265626 | -0.418537 | true | [
"metallic"
] | null |
mp-542388 | [
"Te",
"Lu"
] | [
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
52,
52,
52,
52
] | 32 | 2 | [
[
0,
0.017663445323705673,
0.8917368054389954
],
[
0.5,
0.48233655095100403,
0.10826320946216583
],
[
0.5,
0.48233655095100403,
0.391736775636673
],
[
0,
0.017663445323705673,
0.6082631945610046
],
[
0,
0.24595990777015686,
0.35497856140136... | {
"a": 3.7466342449188232,
"b": 12.228394508361816,
"c": 19.746572494506836,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Lu7Te | hard_negative | false | null | 0 | 0.007582 | -0.355294 | true | [
"metallic"
] | null |
mp-542632 | [
"Ni",
"Gd"
] | [
64,
64,
64,
64,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.36084362864494324,
0.75
],
[
0,
0.13915638625621796,
0.25
],
[
0,
0.8608435988426208,
0.75
],
[
0.5,
0.6391564011573792,
0.25
],
[
0,
0.4300435781478882,
0.25
],
[
0.5,
0.06995642930269241,
0.75
],
[
0.5,
... | {
"a": 3.7706642150878906,
"b": 10.322347640991211,
"c": 4.174829959869385,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | GdNi | hard_negative | false | null | 0 | 0 | -0.410239 | true | [
"metallic"
] | null |
mp-542709 | [
"Si",
"Eu"
] | [
63,
63,
63,
63,
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,
0.2729859948158264,
0.25
],
[
0.5,
0.22701400518417358,
0.75
],
[
0.5,
0.7729859948158264,
0.25
],
[
0,
0.7270140051841736,
0.75
],
[
0,
0.24715299904346466,
0.9627379775047302
],
[
0.5,
0.25284698605537415,
0.037262000... | {
"a": 4.498822212219238,
"b": 10.18485164642334,
"c": 11.548632621765137,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | EuSi6 | hard_negative | false | null | 0 | 0.148646 | -0.09052 | true | [
"metallic"
] | null |
mp-555599 | [
"S",
"Cu"
] | [
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 24 | 2 | [
[
0,
0.33796975016593933,
0.10661858320236206
],
[
0.5,
0.16203023493289948,
0.6066185832023621
],
[
0,
0.33796975016593933,
0.39338141679763794
],
[
0,
0.3639729917049408,
0.75
],
[
0.5,
0.16203023493289948,
0.8933814167976379
],
[
... | {
"a": 3.7541279792785645,
"b": 6.551126003265381,
"c": 16.29290771484375,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CuS | hard_negative | false | null | 0 | 0 | -0.277785 | true | [
"sulfide",
"metallic"
] | null |
mp-556 | [
"Ni",
"Zr"
] | [
40,
40,
40,
40,
28,
28,
28,
28
] | 8 | 2 | [
[
0.5,
0.8621703386306763,
0.25
],
[
0,
0.6378296613693237,
0.75
],
[
0,
0.3621703088283539,
0.25
],
[
0.5,
0.13782969117164612,
0.75
],
[
0.5,
0.583171010017395,
0.25
],
[
0,
0.916828989982605,
0.75
],
[
0,
0.08... | {
"a": 3.2625138759613037,
"b": 10.042238235473633,
"c": 4.03722620010376,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrNi | hard_negative | false | null | 0 | 0 | -0.455734 | true | [
"metallic"
] | null |
mp-558378 | [
"S",
"Pd"
] | [
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
16,
16,
16,
16
] | 16 | 2 | [
[
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[
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0.25... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Pd3S | hard_negative | false | null | 0 | 0 | -0.262082 | true | [
"sulfide",
"metallic"
] | null |
mp-559871 | [
"F",
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9,
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] | 48 | 2 | [
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[
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[
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[
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[
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[
0... | {
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} | 63 | AlF3 | general_inorganic | false | null | 7.5231 | 0.010634 | -3.855136 | false | [
"halide"
] | null |
mp-559906 | [
"O",
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8
] | 44 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 63 | U3O8 | hard_negative | false | null | 0 | 0.003075 | -3.706605 | true | [
"oxide",
"metallic"
] | null |
mp-560527 | [
"O",
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8,
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8,
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8,
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8
] | 48 | 2 | [
[
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[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 63 | SiO2 | general_inorganic | false | null | 5.3948 | 0.019029 | -3.253803 | false | [
"oxide",
"silicate"
] | null |
mp-560809 | [
"O",
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... | 144 | 2 | [
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[
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0.936369359493255... | {
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"alpha": 90,
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} | 63 | SiO2 | general_inorganic | false | null | 5.6711 | 0.016937 | -3.255894 | false | [
"oxide",
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] | null |
mp-560826 | [
"O",
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8,
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8,
8,
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8,
8,... | 72 | 2 | [
[
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[
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... | {
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"alpha": 90,
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} | 63 | SiO2 | general_inorganic | false | null | 5.4244 | 0.017837 | -3.254994 | false | [
"oxide",
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] | null |
mp-560920 | [
"O",
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... | 192 | 2 | [
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],
[
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"alpha": 90,
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} | 63 | SiO2 | general_inorganic | false | null | 5.7859 | 0.017253 | -3.255578 | false | [
"oxide",
"silicate"
] | null |
mp-560973 | [
"O",
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8,
... | 108 | 2 | [
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[
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[
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],
[
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... | {
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"alpha": 90,
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} | 63 | SiO2 | general_inorganic | false | null | 5.6019 | 0.034804 | -3.238028 | false | [
"oxide",
"silicate"
] | null |
mp-567181 | [
"Zr",
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] | [
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40,
40,
40,
40,
40,
40,
40,
45,
45,
45,
45,
45,
45,
45,
45
] | 16 | 2 | [
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[
0.5,
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[
0,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | ZrRh | hard_negative | false | null | 0 | 0.000515 | -0.88477 | true | [
"metallic"
] | null |
mp-567519 | [
"Br",
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] | [
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93,
93,
93,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16 | 2 | [
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[
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[
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[
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],
[
0.5,
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],
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | NpBr3 | hard_negative | false | null | 0 | 0.001375 | -1.805845 | true | [
"halide",
"metallic"
] | null |
mp-567833 | [
"Sn",
"Eu"
] | [
63,
63,
63,
63,
50,
50,
50,
50
] | 8 | 2 | [
[
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[
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[
0,
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],
[
0,
0... | {
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"alpha": 90,
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"gamma": 90
} | 63 | EuSn | hard_negative | false | null | 0 | 0 | -0.813009 | true | [
"metallic"
] | null |
mp-568417 | [
"Al",
"Pr"
] | [
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59,
59,
59,
59,
59,
59,
59,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
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0.25
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],
[
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0.8211413621902466,
0.75
],
[
0.33927395939826965,
0.6788586378097534,... | {
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"b": 9.325719833374023,
"c": 5.736506938934326,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | PrAl | hard_negative | false | null | 0 | 0 | -0.441121 | true | [
"metallic"
] | null |
mp-568616 | [
"Br",
"Nb"
] | [
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41,
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35,
35,
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35,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 28 | 2 | [
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0.5
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[
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],
[
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],
[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nb2Br5 | hard_negative | false | null | 0 | 0.080569 | -1.213503 | true | [
"halide",
"metallic"
] | null |
mp-568949 | [
"Br",
"Tl"
] | [
81,
81,
81,
81,
35,
35,
35,
35
] | 8 | 2 | [
[
0,
0.6110656261444092,
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[
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[
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[
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],
[
0,
0... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TlBr | general_inorganic | false | null | 2.1678 | 0 | -1.151022 | false | [
"halide"
] | null |
mp-568992 | [
"Zr",
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] | [
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40,
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40,
40,
40,
40,
40,
77,
77,
77,
77,
77,
77,
77,
77
] | 16 | 2 | [
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[
0,
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[
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[
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],
[
0.5,
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],
[
0.5,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | ZrIr | hard_negative | false | null | 0 | 0 | -1.009261 | true | [
"metallic"
] | null |
mp-569480 | [
"Re",
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] | [
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92,
92,
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92,
75,
75,
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75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75
] | 24 | 2 | [
[
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],
[
0,
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],
[
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],
[
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],
[
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],... | {
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"alpha": 90,
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"gamma": 90
} | 63 | URe2 | hard_negative | false | null | 0 | 0 | -0.016571 | true | [
"metallic"
] | null |
mp-569752 | [
"Pt",
"U"
] | [
92,
92,
92,
92,
78,
78,
78,
78
] | 8 | 2 | [
[
0,
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0.75
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[
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[
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[
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],
[
0,
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],
[
0,
0.4... | {
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"alpha": 90,
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"gamma": 90
} | 63 | UPt | hard_negative | false | null | 0 | 0 | -0.873825 | true | [
"metallic"
] | null |
mp-570001 | [
"Al",
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] | [
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
26,
26,
26,
26
] | 28 | 2 | [
[
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],
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],
[
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0.75
],
[
0.5,
0.823253571... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Al6Fe | hard_negative | false | null | 0 | 0.00254 | -0.195844 | true | [
"metallic"
] | null |
mp-570017 | [
"Mg",
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] | [
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12,
12,
12,
12,
12,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
... | 160 | 2 | [
[
0,
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[
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0.75
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[
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[
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[
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[
0.5... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgAu3 | hard_negative | false | null | 0 | 0 | -0.400315 | true | [
"metallic"
] | null |
mp-570112 | [
"C",
"Cr"
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
6,
6,
6,
6,
6,
6,
6,
6
] | 20 | 2 | [
[
0,
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0.75
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[
0,
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],
[
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[
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[
0,
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[
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0.356... | {
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"c": 6.842136859893799,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Cr3C2 | hard_negative | false | null | 0 | 0.034571 | -0.064015 | true | [
"metallic"
] | null |
mp-570403 | [
"Cd",
"Tb"
] | [
65,
65,
65,
65,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
[
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0.75
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0.8640804886817932,
0.25
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[
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[
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[
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[
0.5,
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TbCd3 | hard_negative | false | null | 0 | 0 | -0.252897 | true | [
"metallic"
] | null |
mp-570858 | [
"Cl",
"Ag"
] | [
47,
47,
47,
47,
17,
17,
17,
17
] | 8 | 2 | [
[
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0.10344459861516953,
0.75
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[
0,
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0.25
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[
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[
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[
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[
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0.75
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[
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... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | AgCl | general_inorganic | false | null | 0.4438 | 0.028545 | -0.539895 | false | [
"halide"
] | null |
mp-570934 | [
"Nd",
"Pt"
] | [
60,
60,
60,
60,
78,
78,
78,
78
] | 8 | 2 | [
[
0.5,
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0.25
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[
0,
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0.75
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[
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[
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[
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[
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0.25
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[
0.5,
0... | {
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"b": 10.841129302978516,
"c": 4.525351524353027,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NdPt | hard_negative | false | null | 0 | 0.003308 | -1.138052 | true | [
"metallic"
] | null |
mp-571079 | [
"Cl",
"Tl"
] | [
81,
81,
81,
81,
17,
17,
17,
17
] | 8 | 2 | [
[
0,
0.6131449937820435,
0.75
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[
0.5,
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0.25
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[
0.5,
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[
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[
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[
0,
0.8565043807029724,
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[
0,
0... | {
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"c": 4.717068672180176,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | TlCl | general_inorganic | false | null | 2.5181 | 0 | -1.325818 | false | [
"halide"
] | null |
mp-571486 | [
"Cu",
"Se"
] | [
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 24 | 2 | [
[
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[
0,
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[
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[
0... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CuSe | hard_negative | false | null | 0 | 0 | -0.185226 | true | [
"metallic"
] | null |
mp-571555 | [
"Cl",
"In"
] | [
49,
49,
49,
49,
17,
17,
17,
17
] | 8 | 2 | [
[
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[
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[
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[
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[
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[
0.5,
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0.75
],
[
0.5,
... | {
"a": 4.326871871948242,
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"alpha": 90,
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} | 63 | InCl | general_inorganic | false | null | 1.3667 | 0.003133 | -0.907543 | false | [
"halide"
] | null |
mp-571571 | [
"Te",
"Ce"
] | [
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
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[
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[
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[
0,
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[
0,
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeTe3 | hard_negative | false | null | 0 | 0.207731 | -1.322284 | true | [
"metallic"
] | null |
mp-582399 | [
"Pd",
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] | [
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94,
94,
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46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 32 | 2 | [
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0
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[
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[
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],
[
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[
0,
0.7971... | {
"a": 7.239565849304199,
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"c": 9.809962272644043,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Pu3Pd5 | hard_negative | false | null | 0 | 0.75886 | 0.356143 | true | [
"metallic"
] | null |
mp-600004 | [
"O",
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] | [
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14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 36 | 2 | [
[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 63 | SiO2 | general_inorganic | false | null | 5.4299 | 0.017298 | -3.255534 | false | [
"oxide",
"silicate"
] | null |
mp-600052 | [
"O",
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8,
8,
8,
8,
8,
8,
8,
8,
8,
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8,
8... | 120 | 2 | [
[
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[
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[
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],
[
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0.14161372184753418,
0.061730369925498... | {
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"alpha": 90,
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} | 63 | SiO2 | general_inorganic | false | null | 5.4987 | 0.015849 | -3.256982 | false | [
"oxide",
"silicate"
] | null |
mp-605 | [
"Zr",
"Te"
] | [
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40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 24 | 2 | [
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[
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[
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[
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[
0,
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],
[
0.5,
... | {
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"b": 15.32266902923584,
"c": 13.818747520446777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZrTe5 | hard_negative | false | null | 0.0192 | 0 | -0.583654 | false | null | null |
mp-613 | [
"Pd",
"Te"
] | [
52,
52,
52,
52,
52,
52,
52,
52,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46
] | 20 | 2 | [
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[
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[
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[
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[
0.5,
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],
[
0,
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... | {
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"b": 12.763951301574707,
"c": 7.9848175048828125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Te2Pd3 | hard_negative | false | null | 0 | 0 | -0.337654 | true | [
"metallic"
] | null |
mp-630923 | [
"Ba",
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] | [
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56,
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56,
56,
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82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 32 | 2 | [
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[
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],
[
0.3600086569786... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ba3Pb5 | hard_negative | false | null | 0 | 0 | -0.506141 | true | [
"metallic"
] | null |
mp-636614 | [
"Y",
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] | [
39,
39,
39,
39,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
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],
[
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[
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[
0.5,
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[
0.5,
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YPb2 | hard_negative | false | null | 0 | 0 | -0.504025 | true | [
"metallic"
] | null |
mp-639724 | [
"O",
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] | [
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | [
[
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],
[
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],
[
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"alpha": 90,
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"gamma": 90
} | 63 | SiO2 | general_inorganic | false | null | 5.6825 | 0.020765 | -3.252067 | false | [
"oxide",
"silicate"
] | null |
mp-640041 | [
"Zn",
"Nb"
] | [
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30,
30,
30,
30,
30,
30,
30,
... | 68 | 2 | [
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[
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[
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],
[
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0.3... | {
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"b": 11.290229797363281,
"c": 11.50979232788086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | NbZn16 | hard_negative | false | null | 0 | 0 | -0.046279 | true | [
"metallic"
] | null |
mp-640118 | [
"Zn",
"Ce"
] | [
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58,
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58,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 16 | 2 | [
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[
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[
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[
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],
[
0.5,
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0.9405766... | {
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"b": 10.350028038024902,
"c": 6.5339508056640625,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | CeZn3 | hard_negative | false | null | 0 | 0.001062 | -0.291899 | true | [
"metallic"
] | null |
mp-641533 | [
"As",
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] | [
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33
] | 24 | 2 | [
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[
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[
0.5,
0.... | {
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"c": 16.950439453125,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | InAs | hard_negative | false | null | 0 | 0.198505 | -0.190005 | true | [
"metallic"
] | null |
mp-642363 | [
"O",
"Al"
] | [
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13,
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13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
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8,
8,
8,
8
] | 20 | 2 | [
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[
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[
0.5,
0.5,... | {
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"alpha": 90,
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} | 63 | Al2O3 | general_inorganic | false | null | 4.2487 | 0.28045 | -3.146101 | false | [
"oxide"
] | null |
mp-655448 | [
"Ge",
"Dy"
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28 | 2 | [
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | Dy3Ge4 | hard_negative | false | null | 0 | 0 | -0.871382 | true | [
"metallic"
] | null |
mp-663 | [
"Ge",
"Nd"
] | [
60,
60,
60,
60,
32,
32,
32,
32
] | 8 | 2 | [
[
0,
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 63 | NdGe | hard_negative | false | null | 0 | 0 | -0.947238 | true | [
"metallic"
] | null |
mp-669688 | [
"Ga",
"U"
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31,
31,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 32 | 2 | [
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[
0.86986100673... | {
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"alpha": 90,
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} | 63 | U3Ga5 | hard_negative | false | null | 0 | 0.122526 | -0.200139 | true | [
"metallic"
] | null |
mp-680682 | [
"K",
"Ga"
] | [
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31,
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31,
31,
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31,
31,
31,
31,
... | 128 | 2 | [
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[
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"alpha": 90,
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} | 63 | K3Ga13 | hard_negative | false | null | 0 | 0 | -0.151806 | true | [
"metallic"
] | null |
mp-6914 | [
"Ca",
"Ga"
] | [
20,
20,
20,
20,
31,
31,
31,
31
] | 8 | 2 | [
[
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[
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... | {
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"alpha": 90,
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"gamma": 90
} | 63 | CaGa | hard_negative | false | null | 0 | 0 | -0.529494 | true | [
"metallic"
] | null |
mp-7083 | [
"Si",
"La"
] | [
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57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14
] | 16 | 2 | [
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[
0,
0.4... | {
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"alpha": 90,
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} | 63 | LaSi | hard_negative | false | null | 0 | 0 | -0.814522 | true | [
"metallic"
] | null |
mp-7138 | [
"Sb",
"Yb"
] | [
70,
70,
70,
70,
51,
51,
51,
51,
51,
51,
51,
51
] | 12 | 2 | [
[
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[
0.5,
... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YbSb2 | hard_negative | false | null | 0 | 0.184889 | -0.663092 | true | [
"metallic"
] | null |
mp-714 | [
"Sr",
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] | [
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38,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 20 | 2 | [
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[
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0.9548404... | {
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SrSn4 | hard_negative | false | null | 0 | 0.043334 | -0.285622 | true | [
"metallic"
] | null |
mp-715617 | [
"O",
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8,
8,
8,
8,
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8,
8,
8,
8,
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8,
8,... | 76 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 63 | V6O13 | hard_negative | false | null | 0 | 0.062673 | -2.373788 | true | [
"oxide",
"metallic"
] | null |
mp-715664 | [
"O",
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... | 104 | 2 | [
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[
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],... | {
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"alpha": 90,
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} | 63 | V4O9 | general_inorganic | false | null | 0.3767 | 0.096891 | -2.299875 | false | [
"oxide"
] | null |
mp-729971 | [
"S",
"Rb"
] | [
37,
37,
37,
37,
16,
16,
16,
16
] | 8 | 2 | [
[
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[
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[
0,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | RbS | hard_negative | false | null | 0 | 0.175821 | -0.983644 | true | [
"sulfide",
"metallic"
] | null |
mp-7303 | [
"Cd",
"Er"
] | [
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68,
68,
68,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 16 | 2 | [
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[
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"alpha": 90,
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"gamma": 90
} | 63 | ErCd3 | hard_negative | false | null | 0 | 0 | -0.230523 | true | [
"metallic"
] | null |
mp-740 | [
"Te",
"Nd"
] | [
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60,
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60,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
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[
0.5,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | NdTe3 | hard_negative | false | null | 0 | 0 | -1.144065 | true | [
"metallic"
] | null |
mp-754556 | [
"N",
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] | [
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7,
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] | 32 | 2 | [
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[
0.5,
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"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nb3N5 | general_inorganic | false | null | 0.6958 | 0.014609 | -0.957443 | false | null | null |
mp-776658 | [
"O",
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] | [
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... | 64 | 2 | [
[
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[
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[
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | BaO | general_inorganic | false | null | 2.3834 | 0.010912 | -2.812731 | false | [
"oxide"
] | null |
mp-796276 | [
"O",
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] | [
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42,
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8,
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8,
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8,
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] | 16 | 2 | [
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[
0,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | MoO3 | general_inorganic | false | null | 0.6098 | 0.053013 | -1.871629 | false | [
"oxide"
] | null |
mp-8053 | [
"Co",
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] | [
39,
39,
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39,
27,
27,
27,
27
] | 8 | 2 | [
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[
0.5,
... | {
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"alpha": 90,
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"gamma": 90
} | 63 | YCo | hard_negative | false | null | 0 | 0.031468 | -0.131873 | true | [
"metallic"
] | null |
mp-8057 | [
"O",
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] | 32 | 2 | [
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[
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0.13... | {
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"beta": 90,
"gamma": 90
} | 63 | Ti3O5 | hard_negative | false | null | 0 | 0 | -3.382134 | true | [
"oxide",
"metallic"
] | null |
mp-849537 | [
"O",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
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,
8,
8,
8,... | 68 | 2 | [
[
0,
0.0006459999713115394,
0.1487870067358017
],
[
0,
0.0006459999713115394,
0.3512130081653595
],
[
0.5,
0,
0
],
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0
],
[
0,
0.3307360112667084,
0.75
],
[
0.5,
0.16926400363445282... | {
"a": 5.771637916564941,
"b": 10.215614318847656,
"c": 13.401203155517578,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V6O11 | general_inorganic | false | null | 0.4496 | 0.074039 | -2.451982 | false | [
"oxide"
] | null |
mp-850086 | [
"S",
"Ni"
] | [
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16
] | 20 | 2 | [
[
0.5,
0.03794800117611885,
0.75
],
[
0,
0.46205198764801025,
0.25
],
[
0,
0.3346579968929291,
0.933974027633667
],
[
0.5,
0.16534200310707092,
0.0660260021686554
],
[
0,
0.3346579968929291,
0.566025972366333
],
[
0.5,
0.1653420... | {
"a": 3.2140440940856934,
"b": 11.094149589538574,
"c": 6.848354816436768,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ni3S2 | hard_negative | false | null | 0 | 0.134022 | -0.437429 | true | [
"sulfide",
"metallic"
] | null |
mp-861620 | [
"Zn",
"La"
] | [
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 20 | 2 | [
[
0.5,
0.23417188227176666,
0.75
],
[
0.5,
0.7658281326293945,
0.25
],
[
0,
0.7341718673706055,
0.75
],
[
0,
0.26582813262939453,
0.25
],
[
0.21881172060966492,
0,
0.5
],
[
0.7811883091926575,
0,
0.5
],
[
0.5,
0.... | {
"a": 6.279432773590088,
"b": 10.194111824035645,
"c": 6.051120281219482,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LaZn4 | hard_negative | false | null | 0 | 0 | -0.368922 | true | [
"metallic"
] | null |
mp-862915 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
68,
68,
68,
68,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.40855151414871216,
0.25
],
[
0.5,
0.7284577488899231,
0.25
],
[
0.5,
0.5914484858512878,
0.75
],
[
0,
0.7715422511100769,
0.75
],
[
0,
0.9085515141487122,
0.25
],
[
0,
0.2284577190876007,
0.25
],
[
0,
0.... | {
"a": 3.651520013809204,
"b": 16.991966247558594,
"c": 5.387168884277344,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Er2Mg | hard_negative | false | null | 0 | 0.000514 | -0.034056 | true | [
"metallic"
] | null |
mp-863701 | [
"Mg",
"Ho"
] | [
67,
67,
67,
67,
67,
67,
67,
67,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.4083195626735687,
0.25
],
[
0.5,
0.7271372079849243,
0.25
],
[
0.5,
0.5916804671287537,
0.75
],
[
0,
0.7728627920150757,
0.75
],
[
0,
0.9083195328712463,
0.25
],
[
0,
0.2271372228860855,
0.25
],
[
0,
0.0... | {
"a": 3.668522834777832,
"b": 17.07280921936035,
"c": 5.408537864685059,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Ho2Mg | hard_negative | false | null | 0 | 0.00887 | -0.025063 | true | [
"metallic"
] | null |
mp-864888 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
66,
66,
66,
66,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.4087666869163513,
0.25
],
[
0.5,
0.7272838950157166,
0.25
],
[
0.5,
0.5912333130836487,
0.75
],
[
0,
0.7727161049842834,
0.75
],
[
0,
0.9087666869163513,
0.25
],
[
0,
0.22728388011455536,
0.25
],
[
0,
0.... | {
"a": 3.688894271850586,
"b": 17.13092803955078,
"c": 5.433908462524414,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Dy2Mg | hard_negative | false | null | 0 | 0.010259 | -0.028992 | true | [
"metallic"
] | null |
mp-864941 | [
"Mg",
"Sc"
] | [
12,
12,
12,
12,
21,
21,
21,
21,
21,
21,
21,
21
] | 12 | 2 | [
[
0,
0.5612533092498779,
0.25
],
[
0,
0.43874672055244446,
0.75
],
[
0.5,
0.06125327944755554,
0.25
],
[
0.5,
0.9387466907501221,
0.75
],
[
0.5,
0.39687684178352356,
0.25
],
[
0.5,
0.7256869077682495,
0.25
],
[
0.5,
... | {
"a": 3.3329920768737793,
"b": 16.484886169433594,
"c": 5.233026504516602,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | MgSc2 | hard_negative | false | null | 0 | 0 | -0.028704 | true | [
"metallic"
] | null |
mp-865078 | [
"Mg",
"Gd"
] | [
64,
64,
64,
64,
64,
64,
64,
64,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.4113898277282715,
0.25
],
[
0.5,
0.7277048230171204,
0.25
],
[
0.5,
0.5886101722717285,
0.75
],
[
0,
0.7722951769828796,
0.75
],
[
0,
0.9113898277282715,
0.25
],
[
0,
0.22770480811595917,
0.25
],
[
0,
0.... | {
"a": 3.7204701900482178,
"b": 17.484365463256836,
"c": 5.500028133392334,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Gd2Mg | hard_negative | false | null | 0 | 0.030073 | -0.022466 | true | [
"metallic"
] | null |
mp-865323 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
69,
69,
69,
69,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.40826573967933655,
0.25
],
[
0.5,
0.7290558815002441,
0.25
],
[
0.5,
0.5917342305183411,
0.75
],
[
0,
0.7709441184997559,
0.75
],
[
0,
0.9082657694816589,
0.25
],
[
0,
0.22905591130256653,
0.25
],
[
0,
0... | {
"a": 3.6320390701293945,
"b": 16.926040649414062,
"c": 5.363986492156982,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Tm2Mg | hard_negative | false | null | 0 | 0 | -0.05523 | true | [
"metallic"
] | null |
mp-872 | [
"Sn",
"Ba"
] | [
56,
56,
56,
56,
50,
50,
50,
50
] | 8 | 2 | [
[
0.5,
0.36442485451698303,
0.25
],
[
0,
0.13557514548301697,
0.75
],
[
0,
0.8644248843193054,
0.25
],
[
0.5,
0.6355751156806946,
0.75
],
[
0.5,
0.07205913215875626,
0.25
],
[
0,
0.42794087529182434,
0.75
],
[
0,
... | {
"a": 5.36613130569458,
"b": 12.725815773010254,
"c": 4.715139389038086,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | BaSn | hard_negative | false | null | 0 | 0 | -0.702644 | true | [
"metallic"
] | null |
mp-9208 | [
"B",
"V"
] | [
23,
23,
23,
23,
23,
23,
23,
23,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 20 | 2 | [
[
0,
0.2947772443294525,
0.25
],
[
0.5,
0.20522275567054749,
0.75
],
[
0.5,
0.07067212462425232,
0.25
],
[
0,
0.4293278753757477,
0.75
],
[
0.5,
0.7947772741317749,
0.25
],
[
0,
0.7052227258682251,
0.75
],
[
0,
0... | {
"a": 3.0255253314971924,
"b": 18.35746192932129,
"c": 2.9729111194610596,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | V2B3 | hard_negative | false | null | 0 | 0 | -0.833172 | true | [
"metallic"
] | null |
mp-9399 | [
"Te",
"Sm"
] | [
62,
62,
62,
62,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
0.8292492628097534,
0.75
],
[
0.5,
0.6707507371902466,
0.25
],
[
0.5,
0.3292492926120758,
0.75
],
[
0,
0.1707507222890854,
0.25
],
[
0,
0.7063527703285217,
0.75
],
[
0.5,
0.7936472296714783,
0.25
],
[
0.5,
0... | {
"a": 4.364952087402344,
"b": 26.632434844970703,
"c": 4.366231441497803,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmTe3 | hard_negative | false | null | 0 | 0 | -1.117411 | true | [
"metallic"
] | null |
mp-945077 | [
"Y",
"Te"
] | [
39,
39,
39,
39,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 16 | 2 | [
[
0,
0.8283804655075073,
0.25
],
[
0.5,
0.6716195344924927,
0.75
],
[
0.5,
0.32838043570518494,
0.25
],
[
0,
0.17161956429481506,
0.75
],
[
0.5,
0.5756230354309082,
0.25
],
[
0,
0.9243769645690918,
0.75
],
[
0.5,
... | {
"a": 4.337234020233154,
"b": 26.362957000732422,
"c": 4.338366508483887,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | YTe3 | hard_negative | false | null | 0 | 0 | -1.23897 | true | [
"metallic"
] | null |
mp-971684 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
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
] | 56 | 2 | [
[
0.6789000034332275,
0.9999489784240723,
0.25
],
[
0.8313015103340149,
0.8366795182228088,
0.25
],
[
0.5,
0.5054510235786438,
0.25
],
[
0.5,
0.17931999266147614,
0.25
],
[
0.1686985045671463,
0.8366795182228088,
0.25
],
[
0.3210999... | {
"a": 7.134974002838135,
"b": 12.353418350219727,
"c": 7.1376447677612305,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | C3N4 | general_inorganic | false | null | 1.1815 | 0.088741 | 0.088741 | false | null | null |
mp-972454 | [
"Mg",
"Sm"
] | [
62,
62,
62,
62,
62,
62,
62,
62,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.4111161530017853,
0.25
],
[
0.5,
0.7270548939704895,
0.25
],
[
0.5,
0.5888838768005371,
0.75
],
[
0,
0.7729451060295105,
0.75
],
[
0,
0.9111161231994629,
0.25
],
[
0,
0.2270548939704895,
0.25
],
[
0,
0.0... | {
"a": 3.8003673553466797,
"b": 17.408342361450195,
"c": 5.541430473327637,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Sm2Mg | hard_negative | false | null | 0 | 0.010175 | -0.046172 | true | [
"metallic"
] | null |
mp-972521 | [
"Ge",
"Sm"
] | [
62,
62,
62,
62,
32,
32,
32,
32
] | 8 | 2 | [
[
0.5,
0.6385266780853271,
0.75
],
[
0,
0.8614733219146729,
0.25
],
[
0,
0.13852667808532715,
0.75
],
[
0.5,
0.36147332191467285,
0.25
],
[
0.5,
0.9177728891372681,
0.75
],
[
0,
0.5822271108627319,
0.25
],
[
0,
0... | {
"a": 4.399168491363525,
"b": 10.930785179138184,
"c": 4.015767574310303,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | SmGe | hard_negative | false | null | 0 | 0 | -0.865377 | true | [
"metallic"
] | null |
mp-973906 | [
"Ge",
"Lu"
] | [
71,
71,
71,
71,
32,
32,
32,
32,
32,
32,
32,
32
] | 12 | 2 | [
[
0.5,
0.6056304574012756,
0.25
],
[
0,
0.8943695425987244,
0.75
],
[
0,
0.10563045740127563,
0.25
],
[
0.5,
0.39436954259872437,
0.75
],
[
0,
0.744874119758606,
0.25
],
[
0.5,
0.755125880241394,
0.75
],
[
0.5,
0... | {
"a": 3.924588680267334,
"b": 15.94031810760498,
"c": 3.838404893875122,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | LuGe2 | hard_negative | false | null | 0 | 0 | -0.577092 | true | [
"metallic"
] | null |
mp-974768 | [
"Mg",
"Rb"
] | [
37,
37,
37,
37,
37,
37,
37,
37,
12,
12,
12,
12
] | 12 | 2 | [
[
0.2699669897556305,
0.13803699612617493,
0.25
],
[
0.7300329804420471,
0.13803699612617493,
0.75
],
[
0.2300329953432083,
0.3619630038738251,
0.75
],
[
0.7699670195579529,
0.3619630038738251,
0.25
],
[
0.7699670195579529,
0.6380370259284973,
... | {
"a": 8.106481552124023,
"b": 17.838092803955078,
"c": 5.617959022521973,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Rb2Mg | hard_negative | false | null | 0 | 0.191574 | 0.191574 | true | [
"metallic"
] | null |
mp-975422 | [
"F",
"Rb"
] | [
37,
37,
37,
37,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16 | 2 | [
[
0.5,
0.6455820202827454,
0.25
],
[
0.5,
0.354418009519577,
0.75
],
[
0,
0.14558200538158417,
0.25
],
[
0,
0.8544179797172546,
0.75
],
[
0.7607374787330627,
0.1152924969792366,
0.75
],
[
0.23926250636577606,
0.1152924969792366,... | {
"a": 6.173736095428467,
"b": 10.101455688476562,
"c": 5.415163993835449,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | RbF3 | general_inorganic | false | null | 1.0261 | 0.145049 | -1.668712 | false | [
"halide"
] | null |
mp-976378 | [
"Sn",
"La"
] | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 28 | 2 | [
[
0,
0.3277844488620758,
0.09745868295431137
],
[
0,
0.044130176305770874,
0.25
],
[
0,
0.3277844488620758,
0.40254130959510803
],
[
0.5,
0.1722155511379242,
0.5974586606025696
],
[
0.5,
0.4558698236942291,
0.75
],
[
0.5,
0.1722... | {
"a": 4.590555191040039,
"b": 11.962560653686523,
"c": 15.962302207946777,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | La3Sn4 | hard_negative | false | null | 0 | 0 | -0.86843 | true | [
"metallic"
] | null |
mp-976425 | [
"Mg",
"Nd"
] | [
60,
60,
60,
60,
60,
60,
60,
60,
12,
12,
12,
12
] | 12 | 2 | [
[
0.5,
0.41216591000556946,
0.25
],
[
0.5,
0.7271081805229187,
0.25
],
[
0.5,
0.5878341197967529,
0.75
],
[
0,
0.7728918194770813,
0.75
],
[
0,
0.9121658802032471,
0.25
],
[
0,
0.2271082103252411,
0.25
],
[
0,
0.... | {
"a": 3.8638343811035156,
"b": 17.593215942382812,
"c": 5.616074562072754,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Nd2Mg | hard_negative | false | null | 0 | 0.013948 | -0.048577 | true | [
"metallic"
] | null |
mp-978259 | [
"Mg",
"As"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
33,
33,
33,
33
] | 12 | 2 | [
[
0.5,
0.565517008304596,
0.75
],
[
0.5,
0.7630360126495361,
0.75
],
[
0,
0.7369639873504639,
0.25
],
[
0,
0.934482991695404,
0.25
],
[
0,
0.06551700085401535,
0.75
],
[
0,
0.26303601264953613,
0.75
],
[
0.5,
0.2... | {
"a": 4.222278118133545,
"b": 17.24953842163086,
"c": 4.586183071136475,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | Mg2As | hard_negative | false | null | 0 | 0.187923 | -0.468373 | true | [
"metallic"
] | null |
mp-981211 | [
"Zn",
"In"
] | [
30,
30,
30,
30,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49
] | 16 | 2 | [
[
0,
0.169173002243042,
0.25
],
[
0.5,
0.330826997756958,
0.75
],
[
0.5,
0.669173002243042,
0.25
],
[
0,
0.830826997756958,
0.75
],
[
0.24831299483776093,
0.0800660029053688,
0.75
],
[
0,
0.31334200501441956,
0.75
],
[
... | {
"a": 6.2592058181762695,
"b": 12.665386199951172,
"c": 5.05886697769165,
"alpha": 90,
"beta": 90,
"gamma": 90
} | 63 | ZnIn3 | hard_negative | false | null | 0 | 0.09933 | 0.09933 | true | [
"metallic"
] | null |
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