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-1331 | [
"Y",
"Cd"
] | [
39,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.903012275695801,
"b": 4.903012275695801,
"c": 3.5197715759277344,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YCd2 | hard_negative | false | null | 0 | 0 | -0.292847 | true | [
"metallic"
] | null |
mp-13449 | [
"Ga",
"Yb"
] | [
70,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.130070209503174,
"b": 4.130070209503174,
"c": 4.017473220825195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YbGa2 | hard_negative | false | null | 0 | 0 | -0.689801 | true | [
"metallic"
] | null |
mp-1377 | [
"Cu",
"Th"
] | [
90,
29,
29
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.351724624633789,
"b": 4.351724624633789,
"c": 3.5078604221343994,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThCu2 | hard_negative | false | null | 0 | 0 | -0.201362 | true | [
"metallic"
] | null |
mp-1384 | [
"La",
"Ir"
] | [
57,
77,
77,
77,
77,
77
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.390739917755127,
"b": 5.390739917755127,
"c": 4.330986976623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaIr5 | hard_negative | false | null | 0 | 0.064728 | -0.304426 | true | [
"metallic"
] | null |
mp-1429 | [
"Co",
"Sm"
] | [
62,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.96798038482666,
"b": 4.96798038482666,
"c": 3.962869882583618,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmCo5 | hard_negative | false | null | 0 | 0.010961 | -0.045282 | true | [
"metallic"
] | null |
mp-1472 | [
"B",
"Zr"
] | [
40,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.167524576187134,
"b": 3.167524576187134,
"c": 3.5523879528045654,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ZrB2 | hard_negative | false | null | 0 | 0 | -1.066709 | true | [
"metallic"
] | null |
mp-1491 | [
"B",
"V"
] | [
23,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.987546682357788,
"b": 2.987546682357788,
"c": 3.0177719593048096,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | VB2 | hard_negative | false | null | 0 | 0 | -0.761084 | true | [
"metallic"
] | null |
mp-1514 | [
"B",
"U"
] | [
92,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.085787057876587,
"b": 3.085787057876587,
"c": 4.047430515289307,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | UB2 | hard_negative | false | null | 0 | 0 | -0.61752 | true | [
"metallic"
] | null |
mp-1524385 | [
"Ag",
"Ce"
] | [
58,
47,
47
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.884023666381836,
"b": 4.884023666381836,
"c": 3.345845937728882,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeAg2 | hard_negative | false | null | 0 | 0.001381 | -0.175439 | true | [
"metallic"
] | null |
mp-1535 | [
"Si",
"Tb"
] | [
65,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.063065052032471,
"b": 4.063065052032471,
"c": 4.00257682800293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbSi2 | hard_negative | false | null | 0 | 0.049384 | -0.561173 | true | [
"metallic"
] | null |
mp-1542 | [
"B",
"Y"
] | [
39,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.300837516784668,
"b": 3.300837516784668,
"c": 3.8624966144561768,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YB2 | hard_negative | false | null | 0 | 0 | -0.628652 | true | [
"metallic"
] | null |
mp-1553 | [
"Ni",
"Ho"
] | [
67,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.816854953765869,
"b": 4.816854953765869,
"c": 3.908342123031616,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoNi5 | hard_negative | false | null | 0 | 0 | -0.330539 | true | [
"metallic"
] | null |
mp-1566 | [
"Fe",
"Sm"
] | [
62,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.195528507232666,
"b": 5.195528507232666,
"c": 3.9216771125793457,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmFe5 | hard_negative | false | null | 0 | 0.006498 | 0.006498 | true | [
"metallic"
] | null |
mp-1567 | [
"Ni",
"Th"
] | [
90,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.90028190612793,
"b": 4.90028190612793,
"c": 3.952479124069214,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThNi5 | hard_negative | false | null | 0 | 0 | -0.408373 | true | [
"metallic"
] | null |
mp-1606 | [
"Nb",
"Au"
] | [
41,
79,
79
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.676468849182129,
"b": 4.676468849182129,
"c": 2.743098258972168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NbAu2 | hard_negative | false | null | 0 | 0 | -0.167149 | true | [
"metallic"
] | null |
mp-1607 | [
"Cu",
"Yb"
] | [
70,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.931643486022949,
"b": 4.931643486022949,
"c": 4.029663562774658,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YbCu5 | hard_negative | false | null | 0 | 0 | -0.209093 | true | [
"metallic"
] | null |
mp-1671 | [
"Si",
"Yb"
] | [
70,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.063717842102051,
"b": 4.063717842102051,
"c": 3.8055191040039062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YbSi2 | hard_negative | false | null | 0 | 0.115821 | -0.477506 | true | [
"metallic"
] | null |
mp-1709 | [
"Ti",
"U"
] | [
92,
92,
22
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.759883880615234,
"b": 4.759883880615234,
"c": 2.7875986099243164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | U2Ti | hard_negative | false | null | 0 | 0 | -0.097853 | true | [
"metallic"
] | null |
mp-1731 | [
"Co",
"La"
] | [
57,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.022677898406982,
"b": 5.022677898406982,
"c": 3.960387945175171,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaCo5 | hard_negative | false | null | 0 | 0.03346 | 0.012681 | true | [
"metallic"
] | null |
mp-1734 | [
"Ca",
"Zn"
] | [
20,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 5.307016372680664,
"b": 5.307016372680664,
"c": 4.194453239440918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaZn5 | hard_negative | false | null | 0 | 0 | -0.227941 | true | [
"metallic"
] | null |
mp-1752 | [
"Si",
"Ho"
] | [
67,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.084296226501465,
"b": 4.084296226501465,
"c": 3.917879104614258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoSi2 | hard_negative | false | null | 0 | 0.094102 | -0.539798 | true | [
"metallic"
] | null |
mp-1754 | [
"Hg",
"U"
] | [
92,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.183895587921143,
"b": 5.183895587921143,
"c": 3.0326759815216064,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | UHg2 | hard_negative | false | null | 0 | 0.108147 | 0.108147 | true | [
"metallic"
] | null |
mp-1774 | [
"B",
"Er"
] | [
68,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.2702434062957764,
"b": 3.2702434062957764,
"c": 3.790966272354126,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErB2 | hard_negative | false | null | 0 | 0 | -0.701832 | true | [
"metallic"
] | null |
mp-1805 | [
"Rh",
"Er"
] | [
68,
45,
45,
45,
45,
45
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 5.226866245269775,
"b": 5.226866245269775,
"c": 4.337550163269043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErRh5 | hard_negative | false | null | 0 | 0.087913 | -0.291512 | true | [
"metallic"
] | null |
mp-1814 | [
"Ag",
"Ba"
] | [
56,
47,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.890388011932373,
"b": 5.890388011932373,
"c": 4.559024333953857,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaAg5 | hard_negative | false | null | 0 | 0 | -0.155003 | true | [
"metallic"
] | null |
mp-182 | [
"Ga",
"Sr"
] | [
38,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.307858943939209,
"b": 4.307858943939209,
"c": 4.800544261932373,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrGa2 | hard_negative | false | null | 0 | 0 | -0.592068 | true | [
"metallic"
] | null |
mp-1824 | [
"Ni",
"Nd"
] | [
60,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.910608768463135,
"b": 4.910608768463135,
"c": 3.9280924797058105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdNi5 | hard_negative | false | null | 0 | 0 | -0.275781 | true | [
"metallic"
] | null |
mp-1831 | [
"Sr",
"Au"
] | [
38,
79,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.6618475914001465,
"b": 5.6618475914001465,
"c": 4.621366024017334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrAu5 | hard_negative | false | null | 0 | 0 | -0.48434 | true | [
"metallic"
] | null |
mp-1832 | [
"La",
"Pt"
] | [
57,
78,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.4285454750061035,
"b": 5.4285454750061035,
"c": 4.393328666687012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaPt5 | hard_negative | false | null | 0 | 0 | -0.849367 | true | [
"metallic"
] | null |
mp-1861 | [
"Cu",
"Te"
] | [
29,
29,
29,
29,
52,
52
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.15195399522781372
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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[
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... | {
"a": 4.304014205932617,
"b": 4.304014205932617,
"c": 8.523476600646973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Cu2Te | hard_negative | false | null | 0 | 0.137792 | 0.081656 | true | [
"metallic"
] | null |
mp-1882 | [
"Ca",
"Cu"
] | [
20,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.045628070831299,
"b": 5.045628070831299,
"c": 4.017373085021973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CaCu5 | hard_negative | false | null | 0 | 0 | -0.110103 | true | [
"metallic"
] | null |
mp-1910 | [
"Ni",
"Ce"
] | [
58,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.841253280639648,
"b": 4.841253280639648,
"c": 3.9541916847229004,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeNi5 | hard_negative | false | null | 0 | 0 | -0.344138 | true | [
"metallic"
] | null |
mp-1914 | [
"Ga",
"Y"
] | [
39,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.173973560333252,
"b": 4.173973560333252,
"c": 4.147512912750244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YGa2 | hard_negative | false | null | 0 | 0 | -0.64956 | true | [
"metallic"
] | null |
mp-1943796 | [
"Tb",
"Hg"
] | [
65,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.893585205078125,
"b": 4.893585205078125,
"c": 3.4670467376708984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbHg2 | hard_negative | false | null | 0 | 0.016994 | -0.48268 | true | [
"metallic"
] | null |
mp-19773 | [
"Ga",
"Gd"
] | [
64,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.197955131530762,
"b": 4.197955131530762,
"c": 4.1804680824279785,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdGa2 | hard_negative | false | null | 0 | 0 | -0.654654 | true | [
"metallic"
] | null |
mp-19839 | [
"Ga",
"La"
] | [
57,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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]
] | {
"a": 4.293453693389893,
"b": 4.293453693389893,
"c": 4.490592002868652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaGa2 | hard_negative | false | null | 0 | 0 | -0.82602 | true | [
"metallic"
] | null |
mp-19849 | [
"Ga",
"Np"
] | [
93,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.445587635040283,
"b": 4.445587635040283,
"c": 3.6420867443084717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NpGa2 | hard_negative | false | null | 0 | 0.019246 | -0.154497 | true | [
"metallic"
] | null |
mp-19862 | [
"Si",
"Eu"
] | [
63,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.056177616119385,
"b": 4.056177616119385,
"c": 4.36140251159668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuSi2 | hard_negative | false | null | 0 | 0.04631 | -0.511744 | true | [
"metallic"
] | null |
mp-19876 | [
"Ni",
"In"
] | [
49,
49,
49,
28,
28,
28
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
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[
0,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
]
] | {
"a": 5.221163749694824,
"b": 5.221163749694824,
"c": 4.329913139343262,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | InNi | hard_negative | false | null | 0 | 0 | -0.213206 | true | [
"metallic"
] | null |
mp-1994 | [
"B",
"Hf"
] | [
72,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 3.132678985595703,
"b": 3.132678985595703,
"c": 3.4792139530181885,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HfB2 | hard_negative | false | null | 0 | 0 | -1.084848 | true | [
"metallic"
] | null |
mp-20064 | [
"Ga",
"Dy"
] | [
66,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.16575288772583,
"b": 4.16575288772583,
"c": 4.115647792816162,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyGa2 | hard_negative | false | null | 0 | 0 | -0.766784 | true | [
"metallic"
] | null |
mp-20125 | [
"Si",
"Gd"
] | [
64,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.059305667877197,
"b": 4.059305667877197,
"c": 4.071496486663818,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdSi2 | hard_negative | false | null | 0 | 0.023797 | -0.520831 | true | [
"metallic"
] | null |
mp-2016621 | [
"Cu",
"Pu"
] | [
94,
29,
29
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.495744705200195,
"b": 4.495744705200195,
"c": 2.9393186569213867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PuCu2 | hard_negative | false | null | 0 | 0 | -0.081679 | true | [
"metallic"
] | null |
mp-2025 | [
"Be",
"Hf"
] | [
72,
4,
4,
4,
4,
4
] | 6 | 2 | [
[
0,
0,
0
],
[
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0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.519402503967285,
"b": 4.519402503967285,
"c": 3.439690351486206,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HfBe5 | hard_negative | false | null | 0 | 0 | -0.229388 | true | [
"metallic"
] | null |
mp-2051 | [
"Cu",
"La"
] | [
57,
29,
29
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.300286293029785,
"b": 4.300286293029785,
"c": 3.8509626388549805,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaCu2 | hard_negative | false | null | 0 | 0 | -0.198986 | true | [
"metallic"
] | null |
mp-20536 | [
"Co",
"Sn"
] | [
27,
27,
27,
50,
50,
50
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
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0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 5.246039867401123,
"b": 5.246039867401123,
"c": 4.1875901222229,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CoSn | hard_negative | false | null | 0 | 0 | -0.09588 | true | [
"metallic"
] | null |
mp-2057 | [
"B",
"Dy"
] | [
66,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 3.294543981552124,
"b": 3.294543981552124,
"c": 3.8597254753112793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyB2 | hard_negative | false | null | 0 | 0 | -0.642656 | true | [
"metallic"
] | null |
mp-20632 | [
"Ga",
"U"
] | [
92,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.237272262573242,
"b": 4.237272262573242,
"c": 4.008289813995361,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | UGa2 | hard_negative | false | null | 0 | 0.138701 | -0.205474 | true | [
"metallic"
] | null |
mp-2066 | [
"Cu",
"Eu"
] | [
63,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.106918811798096,
"b": 5.106918811798096,
"c": 4.021261215209961,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuCu5 | hard_negative | false | null | 0 | 0 | -0.107649 | true | [
"metallic"
] | null |
mp-20719 | [
"Eu",
"Hg"
] | [
63,
80,
80
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 5.01997184753418,
"b": 5.01997184753418,
"c": 3.7196853160858154,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuHg2 | hard_negative | false | null | 0 | 0 | -0.542238 | true | [
"metallic"
] | null |
mp-20965 | [
"Cd",
"Gd"
] | [
64,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.964639663696289,
"b": 4.964639663696289,
"c": 3.480802297592163,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdCd2 | hard_negative | false | null | 0 | 0 | -0.367188 | true | [
"metallic"
] | null |
mp-21168 | [
"Ga",
"Eu"
] | [
63,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.26967191696167,
"b": 4.26967191696167,
"c": 4.553339004516602,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuGa2 | hard_negative | false | null | 0 | 0 | -0.635486 | true | [
"metallic"
] | null |
mp-21200 | [
"Ga",
"Pu"
] | [
94,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.518662929534912,
"b": 4.518662929534912,
"c": 3.421565055847168,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PuGa2 | hard_negative | false | null | 0 | 0 | -0.567076 | true | [
"metallic"
] | null |
mp-21260 | [
"Fe",
"Sn"
] | [
26,
26,
26,
50,
50,
50
] | 6 | 2 | [
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
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0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 5.30797815322876,
"b": 5.30797815322876,
"c": 4.509490489959717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | FeSn | hard_negative | false | null | 0 | 0 | -0.002725 | true | [
"metallic"
] | null |
mp-21305 | [
"Ni",
"Gd"
] | [
64,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
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],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.861846446990967,
"b": 4.861846446990967,
"c": 3.9157683849334717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GdNi5 | hard_negative | false | null | 0 | 0 | -0.310156 | true | [
"metallic"
] | null |
mp-21315 | [
"Ni",
"Pu"
] | [
94,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.853644371032715,
"b": 4.853644371032715,
"c": 3.906076431274414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PuNi5 | hard_negative | false | null | 0 | 0 | -0.128845 | true | [
"metallic"
] | null |
mp-2145 | [
"Si",
"Er"
] | [
68,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.070070743560791,
"b": 4.070070743560791,
"c": 3.8615267276763916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErSi2 | hard_negative | false | null | 0 | 0.089515 | -0.501899 | true | [
"metallic"
] | null |
mp-2152 | [
"Ni",
"Y"
] | [
39,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.842874526977539,
"b": 4.842874526977539,
"c": 3.9062561988830566,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YNi5 | hard_negative | false | null | 0 | 0 | -0.311606 | true | [
"metallic"
] | null |
mp-2170 | [
"Li",
"Pt"
] | [
3,
3,
78
] | 3 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.172130107879639,
"b": 4.172130107879639,
"c": 2.642547369003296,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Li2Pt | hard_negative | true | 2 | 0 | 0 | -0.588643 | true | [
"li",
"metallic"
] | null |
mp-220 | [
"Ni",
"Th"
] | [
90,
28,
28
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
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0.5
]
] | {
"a": 4.08537483215332,
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"c": 3.753106117248535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThNi2 | hard_negative | false | null | 0 | 0 | -0.433625 | true | [
"metallic"
] | null |
mp-2209 | [
"Ga",
"Ce"
] | [
58,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.5
],
[
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] | {
"a": 4.25068473815918,
"b": 4.25068473815918,
"c": 4.3387627601623535,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CeGa2 | hard_negative | false | null | 0 | 0 | -0.723752 | true | [
"metallic"
] | null |
mp-22217 | [
"Pd",
"Ce"
] | [
58,
46,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
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0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | {
"a": 5.333330154418945,
"b": 5.333330154418945,
"c": 4.526199817657471,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CePd5 | hard_negative | false | null | 0 | 0.080955 | -0.516006 | true | [
"metallic"
] | null |
mp-22311 | [
"Ni",
"Eu"
] | [
63,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.937309741973877,
"b": 4.937309741973877,
"c": 3.895521879196167,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuNi5 | hard_negative | false | null | 0 | 0 | -0.110666 | true | [
"metallic"
] | null |
mp-22478 | [
"Fe",
"Ge"
] | [
26,
26,
26,
32,
32,
32
] | 6 | 2 | [
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0,
0,
0
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[
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[
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]
] | {
"a": 4.997602462768555,
"b": 4.997602462768555,
"c": 4.1157612800598145,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | FeGe | hard_negative | false | null | 0 | 0 | -0.122146 | true | [
"metallic"
] | null |
mp-2252 | [
"B",
"Sc"
] | [
21,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.5
],
[
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]
] | {
"a": 3.1454105377197266,
"b": 3.1454105377197266,
"c": 3.5353972911834717,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ScB2 | hard_negative | false | null | 0 | 0 | -0.886796 | true | [
"metallic"
] | null |
mp-2267 | [
"B",
"Ho"
] | [
67,
5,
5
] | 3 | 2 | [
[
0,
0,
0
],
[
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0.6666666865348816,
0.5
],
[
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]
] | {
"a": 3.283255100250244,
"b": 3.283255100250244,
"c": 3.8249869346618652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoB2 | hard_negative | false | null | 0 | 0 | -0.672561 | true | [
"metallic"
] | null |
mp-227 | [
"Cu",
"Sm"
] | [
62,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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0,
0.5
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[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.0306854248046875,
"b": 5.0306854248046875,
"c": 4.061984062194824,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SmCu5 | hard_negative | false | null | 0 | 0 | -0.180468 | true | [
"metallic"
] | null |
mp-2281971 | [
"Cu",
"Ga"
] | [
31,
29,
29
] | 3 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
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0
],
[
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]
] | {
"a": 4.191209316253662,
"b": 4.191209316253662,
"c": 2.588473081588745,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | GaCu2 | hard_negative | false | null | 0 | 0.128473 | 0.011448 | true | [
"metallic"
] | null |
mp-2317 | [
"Ni",
"La"
] | [
57,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.946427822113037,
"b": 4.946427822113037,
"c": 3.941903591156006,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaNi5 | hard_negative | false | null | 0 | 0 | -0.28171 | true | [
"metallic"
] | null |
mp-2324 | [
"Cd",
"Pr"
] | [
59,
48,
48
] | 3 | 2 | [
[
0,
0,
0
],
[
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0.6666666865348816,
0.5
],
[
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]
] | {
"a": 5.062341213226318,
"b": 5.062341213226318,
"c": 3.522179126739502,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrCd2 | hard_negative | false | null | 0 | 0 | -0.395212 | true | [
"metallic"
] | null |
mp-2355 | [
"N",
"Mo"
] | [
42,
42,
7,
7
] | 4 | 2 | [
[
0,
0,
0.7480090260505676
],
[
0,
0,
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],
[
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0
],
[
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]
] | {
"a": 3.3992817401885986,
"b": 3.3992817401885986,
"c": 4.929269790649414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | MoN | hard_negative | false | null | 0 | 1.860844 | 1.314624 | true | [
"metallic"
] | null |
mp-2359 | [
"Nd",
"Pt"
] | [
60,
78,
78,
78,
78,
78
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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],
[
0.5,
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0.5
],
[
0,
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]
] | {
"a": 5.387256622314453,
"b": 5.387256622314453,
"c": 4.404956817626953,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdPt5 | hard_negative | false | null | 0 | 0 | -0.693457 | true | [
"metallic"
] | null |
mp-2370 | [
"Ni",
"Pr"
] | [
59,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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[
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0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.931975841522217,
"b": 4.931975841522217,
"c": 3.9301061630249023,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrNi5 | hard_negative | false | null | 0 | 0 | -0.258546 | true | [
"metallic"
] | null |
mp-2410 | [
"Sr",
"Ag"
] | [
38,
47,
47,
47,
47,
47
] | 6 | 2 | [
[
0,
0,
0
],
[
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],
[
0.5,
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[
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],
[
0,
0.5,
0.5
],
[
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]
] | {
"a": 5.710445880889893,
"b": 5.710445880889893,
"c": 4.60489559173584,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrAg5 | hard_negative | false | null | 0 | 0 | -0.174919 | true | [
"metallic"
] | null |
mp-2422 | [
"Ga",
"Er"
] | [
68,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
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0.5
],
[
0.3333333432674408,
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0.5
]
] | {
"a": 4.145883083343506,
"b": 4.145883083343506,
"c": 4.064097881317139,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErGa2 | hard_negative | false | null | 0 | 0 | -0.723643 | true | [
"metallic"
] | null |
mp-2424 | [
"Zn",
"La"
] | [
57,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
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[
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[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
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]
] | {
"a": 5.404499053955078,
"b": 5.404499053955078,
"c": 4.2384843826293945,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaZn5 | hard_negative | false | null | 0 | 0.003248 | -0.340761 | true | [
"metallic"
] | null |
mp-2435 | [
"Co",
"Ho"
] | [
67,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
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[
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[
0.5,
0,
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],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.905481815338135,
"b": 4.905481815338135,
"c": 3.911754846572876,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoCo5 | hard_negative | false | null | 0 | 0.021987 | -0.094829 | true | [
"metallic"
] | null |
mp-2436 | [
"Zn",
"Eu"
] | [
63,
30,
30,
30,
30,
30
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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],
[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.376662254333496,
"b": 5.376662254333496,
"c": 4.220363616943359,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | EuZn5 | hard_negative | false | null | 0 | 0 | -0.250876 | true | [
"metallic"
] | null |
mp-2462 | [
"Cu",
"Pr"
] | [
59,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
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],
[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.090523719787598,
"b": 5.090523719787598,
"c": 4.071041107177734,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrCu5 | hard_negative | false | null | 0 | 0 | -0.145316 | true | [
"metallic"
] | null |
mp-2524 | [
"Ga",
"Nd"
] | [
60,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
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]
] | {
"a": 4.238492012023926,
"b": 4.238492012023926,
"c": 4.333033561706543,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | NdGa2 | hard_negative | false | null | 0 | 0 | -0.814071 | true | [
"metallic"
] | null |
mp-2551 | [
"Co",
"Dy"
] | [
66,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
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],
[
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.919766426086426,
"b": 4.919766426086426,
"c": 3.948364019393921,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | DyCo5 | hard_negative | false | null | 0 | 0.019585 | -0.089085 | true | [
"metallic"
] | null |
mp-2553 | [
"Be",
"Hf"
] | [
72,
4,
4
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0.5
],
[
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]
] | {
"a": 3.779501438140869,
"b": 3.779501438140869,
"c": 3.1699581146240234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HfBe2 | hard_negative | false | null | 0 | 0.012765 | -0.170745 | true | [
"metallic"
] | null |
mp-2568 | [
"Si",
"Y"
] | [
39,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
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],
[
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]
] | {
"a": 4.075485706329346,
"b": 4.075485706329346,
"c": 3.9901328086853027,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YSi2 | hard_negative | false | null | 0 | 0.062621 | -0.536198 | true | [
"metallic"
] | null |
mp-2606 | [
"Pd",
"Ba"
] | [
56,
46,
46,
46,
46,
46
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
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],
[
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[
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],
[
0.5,
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],
[
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]
] | {
"a": 5.586982250213623,
"b": 5.586982250213623,
"c": 4.325173377990723,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaPd5 | hard_negative | false | null | 0 | 0 | -0.339099 | true | [
"metallic"
] | null |
mp-2613 | [
"Cu",
"La"
] | [
57,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
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],
[
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],
[
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],
[
0.5,
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0.5
],
[
0.5,
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0.5
]
] | {
"a": 5.128458499908447,
"b": 5.128458499908447,
"c": 4.073576927185059,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | LaCu5 | hard_negative | false | null | 0 | 0 | -0.141133 | true | [
"metallic"
] | null |
mp-2645 | [
"Ni",
"Yb"
] | [
70,
28,
28,
28,
28,
28
] | 6 | 2 | [
[
0,
0,
0
],
[
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],
[
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],
[
0,
0.5,
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],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.778504848480225,
"b": 4.778504848480225,
"c": 3.9121577739715576,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YbNi5 | hard_negative | false | null | 0 | 0 | -0.327262 | true | [
"metallic"
] | null |
mp-2684 | [
"Ga",
"Tb"
] | [
65,
31,
31
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
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0.5
],
[
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]
] | {
"a": 4.175824165344238,
"b": 4.175824165344238,
"c": 4.145275115966797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TbGa2 | hard_negative | false | null | 0 | 0 | -0.78462 | true | [
"metallic"
] | null |
mp-2689 | [
"Fe",
"Th"
] | [
90,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.5,
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0.5
],
[
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],
[
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],
[
0.5,
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0.5
],
[
0,
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0.5
]
] | {
"a": 5.087561130523682,
"b": 5.087561130523682,
"c": 4.076066017150879,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ThFe5 | hard_negative | false | null | 0 | 0 | -0.054154 | true | [
"metallic"
] | null |
mp-2726 | [
"Cu",
"Sr"
] | [
38,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.229162216186523,
"b": 5.229162216186523,
"c": 3.9719033241271973,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | SrCu5 | hard_negative | false | null | 0 | 0 | -0.035422 | true | [
"metallic"
] | null |
mp-2740 | [
"Co",
"Er"
] | [
68,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 4.894321918487549,
"b": 4.894321918487549,
"c": 3.9493489265441895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ErCo5 | hard_negative | false | null | 0 | 0.024626 | -0.103212 | true | [
"metallic"
] | null |
mp-2797 | [
"Cu",
"Y"
] | [
39,
29,
29,
29,
29,
29
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.002701282501221,
"b": 5.002701282501221,
"c": 4.033515930175781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YCu5 | hard_negative | false | null | 0 | 0 | -0.192909 | true | [
"metallic"
] | null |
mp-2812 | [
"Fe",
"Ho"
] | [
67,
26,
26,
26,
26,
26
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
]
] | {
"a": 5.112429618835449,
"b": 5.112429618835449,
"c": 3.9216763973236084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | HoFe5 | hard_negative | false | null | 0 | 0.002293 | -0.051346 | true | [
"metallic"
] | null |
mp-28228 | [
"Ag",
"Te"
] | [
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
... | 55 | 2 | [
[
0.12542399764060974,
0.6638150215148926,
0.5
],
[
0.46160900592803955,
0.12542399764060974,
0.5
],
[
0.6638150215148926,
0.5383909940719604,
0.5
],
[
0.3361850082874298,
0.46160900592803955,
0.5
],
[
0.5383909940719604,
0.8745759725570679,
... | {
"a": 13.411004066467285,
"b": 13.411004066467285,
"c": 9.198663711547852,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | Ag7Te4 | hard_negative | false | null | 0 | 0.232464 | 0.141601 | true | [
"metallic"
] | null |
mp-2827 | [
"Co",
"Y"
] | [
39,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 4.927555561065674,
"b": 4.927555561065674,
"c": 3.960737943649292,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | YCo5 | hard_negative | false | null | 0 | 0.011988 | -0.076484 | true | [
"metallic"
] | null |
mp-2837 | [
"Co",
"Pr"
] | [
59,
27,
27,
27,
27,
27
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
]
] | {
"a": 5.0406975746154785,
"b": 5.0406975746154785,
"c": 3.9400620460510254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | PrCo5 | hard_negative | false | null | 0 | 0.024333 | 0.022625 | true | [
"metallic"
] | null |
mp-2841 | [
"Si",
"Sc"
] | [
21,
14,
14
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 4.038742542266846,
"b": 4.038742542266846,
"c": 3.5961320400238037,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | ScSi2 | hard_negative | false | null | 0 | 0.211541 | -0.360723 | true | [
"metallic"
] | null |
mp-28861 | [
"C",
"Cs"
] | [
55,
6,
6,
6,
6,
6,
6,
6,
6
] | 9 | 2 | [
[
0,
0,
0.5
],
[
0.1664700210094452,
0.3329400420188904,
0
],
[
0.8335300087928772,
0.1664700210094452,
0
],
[
0.3329400420188904,
0.1664700210094452,
0
],
[
0.6670599579811096,
0.8335300087928772,
0
],
[
0.1664700210094452,
0.8... | {
"a": 4.951196670532227,
"b": 4.951196670532227,
"c": 6.038279056549072,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | CsC8 | hard_negative | false | null | 0 | 0 | -0.04066 | true | [
"metallic"
] | null |
mp-30363 | [
"Ba",
"Au"
] | [
56,
79,
79
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.860429763793945,
"b": 4.860429763793945,
"c": 4.214055061340332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaAu2 | hard_negative | false | null | 0 | 0 | -0.740451 | true | [
"metallic"
] | null |
mp-30364 | [
"Ba",
"Au"
] | [
56,
79,
79,
79,
79,
79
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 5.855377674102783,
"b": 5.855377674102783,
"c": 4.524951457977295,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | BaAu5 | hard_negative | false | null | 0 | 0 | -0.443004 | true | [
"metallic"
] | null |
mp-30469 | [
"Tl",
"Bi"
] | [
81,
83,
83
] | 3 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 5.708664417266846,
"b": 5.708664417266846,
"c": 3.3937556743621826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 191 | TlBi2 | hard_negative | false | null | 0 | 0.029725 | 0.015296 | true | [
"metallic"
] | null |
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