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-1186027 | [
"Se",
"Mo"
] | [
42,
34
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.273885726928711,
"b": 3.273885726928711,
"c": 3.616084098815918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MoSe | hard_negative | false | null | 0 | 0.619447 | 0.056994 | true | [
"metallic"
] | null |
mp-1186146 | [
"Na",
"La"
] | [
11,
57
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.606250762939453,
"b": 3.606250762939453,
"c": 6.483781814575195,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaLa | hard_negative | false | null | 0 | 0.178845 | 0.178845 | true | [
"metallic"
] | null |
mp-1186147 | [
"Cd",
"Np"
] | [
93,
48
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.8482115268707275,
"b": 2.8482115268707275,
"c": 5.832155227661133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NpCd | hard_negative | false | null | 0 | 0.224309 | 0.224309 | true | [
"metallic"
] | null |
mp-1186175 | [
"Na",
"Pt"
] | [
11,
78
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.850969076156616,
"b": 2.850969076156616,
"c": 4.889832019805908,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaPt | hard_negative | false | null | 0 | 0.103697 | -0.242268 | true | [
"metallic"
] | null |
mp-1186271 | [
"Na",
"Mg"
] | [
11,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.13315078616142273,
0.8668491840362549,
0
],
[
0.7336984276771545,
0.8668491840362549,
0
],
[
0.9334304928779602,
0.8668609857559204,
0
],
[
0.33453455567359924,
0.8698859214782715,
0
],
... | {
"a": 15.88456916809082,
"b": 15.88456916809082,
"c": 15.435670852661133,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NaMg149 | hard_negative | false | null | 0 | 0.010844 | 0.010844 | true | [
"metallic"
] | null |
mp-1186331 | [
"Nd",
"Tm"
] | [
60,
69
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.6409685611724854,
"b": 3.6409685611724854,
"c": 5.7414751052856445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NdTm | hard_negative | false | null | 0 | 0.048928 | 0.048928 | true | [
"metallic"
] | null |
mp-1186337 | [
"Zr",
"Nd"
] | [
60,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.411088228225708,
"b": 3.411088228225708,
"c": 5.6145219802856445,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NdZr | hard_negative | false | null | 0 | 0.213549 | 0.213549 | true | [
"metallic"
] | null |
mp-1186388 | [
"Zn",
"Np"
] | [
93,
30
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.691957473754883,
"b": 2.691957473754883,
"c": 5.430652141571045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NpZn | hard_negative | false | null | 0 | 0.176661 | 0.176661 | true | [
"metallic"
] | null |
mp-1186397 | [
"Cd",
"Pa"
] | [
91,
48
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1105804443359375,
"b": 3.1105804443359375,
"c": 5.735713958740234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PaCd | hard_negative | false | null | 0 | 0.042395 | 0.042395 | true | [
"metallic"
] | null |
mp-1186411 | [
"Ta",
"Pa"
] | [
91,
73
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.07354736328125,
"b": 3.07354736328125,
"c": 5.364616870880127,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PaTa | hard_negative | false | null | 0 | 0.281401 | 0.281401 | true | [
"metallic"
] | null |
mp-1186423 | [
"Ti",
"Pa"
] | [
91,
22
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.073533773422241,
"b": 3.073533773422241,
"c": 5.1334638595581055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PaTi | hard_negative | false | null | 0 | 0.093168 | 0.093168 | true | [
"metallic"
] | null |
mp-1186459 | [
"Ru",
"Pd"
] | [
46,
44
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.7511816024780273,
"b": 2.7511816024780273,
"c": 4.462454795837402,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PdRu | hard_negative | false | null | 0 | 0.227672 | 0.227672 | true | [
"metallic"
] | null |
mp-1186468 | [
"Pr",
"Sm"
] | [
59,
62
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.743924379348755,
"b": 3.743924379348755,
"c": 5.903567790985107,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PrSm | hard_negative | false | null | 0 | 0.035616 | 0.035616 | true | [
"metallic"
] | null |
mp-1186582 | [
"Pm",
"Hf"
] | [
61,
72
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.3746633529663086,
"b": 3.3746633529663086,
"c": 5.552759170532227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmHf | hard_negative | false | null | 0 | 0.260376 | 0.260376 | true | [
"metallic"
] | null |
mp-1186593 | [
"I",
"Pm"
] | [
61,
53
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.966273307800293,
"b": 3.966273307800293,
"c": 4.604271411895752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmI | hard_negative | false | null | 0 | 0.022331 | -1.10329 | true | [
"halide",
"metallic"
] | null |
mp-1186599 | [
"Mg",
"Nd"
] | [
60,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6001494526863098,
0.20029886066913605,
0
],
[
0.4015636742115021,
0.20078183710575104,
0
],
[
0.7992181777954102,
0.20078183710575104,
0
],
[
0.0033979499712586403,
0.2066863775253296,
0
],
[
0.20328843593597412,
... | {
"a": 16.038616180419922,
"b": 16.038616180419922,
"c": 15.66761302947998,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | NdMg149 | general_inorganic | false | null | 0.194 | 0.008466 | 0.005739 | false | null | null |
mp-1186614 | [
"Nd",
"Pm"
] | [
61,
60
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.7416419982910156,
"b": 3.7416419982910156,
"c": 5.895556449890137,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmNd | hard_negative | false | null | 0 | 0.025185 | 0.025185 | true | [
"metallic"
] | null |
mp-1186621 | [
"Pm",
"Np"
] | [
61,
93
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.36782169342041,
"b": 3.36782169342041,
"c": 5.9383320808410645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmNp | hard_negative | false | null | 0 | 0.604018 | 0.604018 | true | [
"metallic"
] | null |
mp-1186632 | [
"Pr",
"Pm"
] | [
61,
59
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.7578771114349365,
"b": 3.7578771114349365,
"c": 5.884984493255615,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmPr | hard_negative | false | null | 0 | 0.037384 | 0.037384 | true | [
"metallic"
] | null |
mp-1186634 | [
"Pm",
"Sm"
] | [
61,
62
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.717346668243408,
"b": 3.717346668243408,
"c": 5.818460941314697,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmSm | hard_negative | false | null | 0 | 0.022203 | 0.022203 | true | [
"metallic"
] | null |
mp-1186637 | [
"Pm",
"Pa"
] | [
61,
91
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.3216233253479004,
"b": 3.3216233253479004,
"c": 5.9494171142578125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmPa | hard_negative | false | null | 0 | 0.263626 | 0.263626 | true | [
"metallic"
] | null |
mp-1186653 | [
"Pm",
"Tm"
] | [
61,
69
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.6254913806915283,
"b": 3.6254913806915283,
"c": 5.850680351257324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmTm | hard_negative | false | null | 0 | 0.02768 | 0.024188 | true | [
"metallic"
] | null |
mp-1186661 | [
"Cl",
"Pu"
] | [
94,
17
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.572754144668579,
"b": 3.572754144668579,
"c": 4.482001781463623,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PuCl | hard_negative | false | null | 0 | 0.237481 | -1.376743 | true | [
"halide",
"metallic"
] | null |
mp-1186683 | [
"Zr",
"Pm"
] | [
61,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.401099920272827,
"b": 3.401099920272827,
"c": 5.568024158477783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmZr | hard_negative | false | null | 0 | 0.191238 | 0.191238 | true | [
"metallic"
] | null |
mp-1186748 | [
"Mg",
"Pm"
] | [
61,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000595688819885,
0.20011909306049347,
0
],
[
0.40137314796447754,
0.20068657398223877,
0
],
[
0.7993134260177612,
0.20068657398223877,
0
],
[
0.003322439966723323,
0.20594431459903717,
0
],
[
0.20262187719345093,
... | {
"a": 15.980263710021973,
"b": 15.980263710021973,
"c": 15.61536979675293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PmMg149 | general_inorganic | false | null | 0.197 | 0.007996 | 0.005433 | false | null | null |
mp-1186753 | [
"Pr",
"Nd"
] | [
59,
60
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.7741034030914307,
"b": 3.7741034030914307,
"c": 5.907625198364258,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PrNd | hard_negative | false | null | 0 | 0.037917 | 0.037917 | true | [
"metallic"
] | null |
mp-1186769 | [
"Sr",
"Y"
] | [
38,
39
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.828073740005493,
"b": 3.828073740005493,
"c": 6.379693984985352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrY | hard_negative | false | null | 0 | 0.228532 | 0.228532 | true | [
"metallic"
] | null |
mp-1186770 | [
"Sr",
"Tb"
] | [
38,
65
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.8153281211853027,
"b": 3.8153281211853027,
"c": 6.357769012451172,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrTb | hard_negative | false | null | 0 | 0.243016 | 0.243016 | true | [
"metallic"
] | null |
mp-1186775 | [
"Sr",
"Yb"
] | [
38,
70
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.771009683609009,
"b": 3.771009683609009,
"c": 6.373921871185303,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrYb | hard_negative | false | null | 0 | 0.315296 | 0.315296 | true | [
"metallic"
] | null |
mp-1186779 | [
"Pt",
"Au"
] | [
78,
79
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.799135684967041,
"b": 2.799135684967041,
"c": 4.837342739105225,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PtAu | hard_negative | false | null | 0 | 0.02867 | 0.02867 | true | [
"metallic"
] | null |
mp-1186898 | [
"Rb",
"Yb"
] | [
37,
70
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.6212868690490723,
"b": 3.6212868690490723,
"c": 7.437293529510498,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbYb | hard_negative | false | null | 0 | 0.684169 | 0.684169 | true | [
"metallic"
] | null |
mp-1186915 | [
"Tc",
"Re"
] | [
75,
43
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.7492992877960205,
"b": 2.7492992877960205,
"c": 4.440267086029053,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReTc | hard_negative | false | null | 0 | 0 | -0.006981 | true | [
"metallic"
] | null |
mp-1186994 | [
"Mg",
"Pr"
] | [
59,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000943779945374,
0.2001887559890747,
0
],
[
0.7992020845413208,
0.2007978856563568,
0
],
[
0.4015957713127136,
0.2007978856563568,
0
],
[
0.0034911800175905228,
0.20699338614940643,
0
],
[
0.20350219309329987,
... | {
"a": 15.97732925415039,
"b": 15.97732925415039,
"c": 15.610494613647461,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | PrMg149 | general_inorganic | false | null | 0.1752 | 0.008909 | 0.006248 | false | null | null |
mp-1187011 | [
"Sm",
"Hf"
] | [
62,
72
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.3801825046539307,
"b": 3.3801825046539307,
"c": 5.50384521484375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmHf | hard_negative | false | null | 0 | 0.240879 | 0.240879 | true | [
"metallic"
] | null |
mp-1187029 | [
"Zr",
"Sm"
] | [
62,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.4021739959716797,
"b": 3.4021739959716797,
"c": 5.535213947296143,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmZr | hard_negative | false | null | 0 | 0.174726 | 0.174726 | true | [
"metallic"
] | null |
mp-1187033 | [
"Sm",
"Pa"
] | [
62,
91
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.314445734024048,
"b": 3.314445734024048,
"c": 5.925690174102783,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmPa | hard_negative | false | null | 0 | 0.249417 | 0.249417 | true | [
"metallic"
] | null |
mp-1187094 | [
"Sm",
"Pu"
] | [
62,
94
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.618884563446045,
"b": 3.618884563446045,
"c": 5.916021823883057,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmPu | hard_negative | false | null | 0 | 0.191285 | 0.191285 | true | [
"metallic"
] | null |
mp-1187187 | [
"Sr",
"Lu"
] | [
38,
71
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.7638349533081055,
"b": 3.7638349533081055,
"c": 6.276966094970703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrLu | hard_negative | false | null | 0 | 0.29664 | 0.29664 | true | [
"metallic"
] | null |
mp-1187244 | [
"P",
"Ta"
] | [
73,
15
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3203022480010986,
"b": 3.3203022480010986,
"c": 3.3120110034942627,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TaP | hard_negative | false | null | 0 | 0.003252 | -0.992313 | true | [
"metallic"
] | null |
mp-1187259 | [
"Sr",
"Eu"
] | [
38,
63
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 4.142679691314697,
"b": 4.142679691314697,
"c": 6.86153507232666,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SrEu | hard_negative | false | null | 0 | 0.020032 | 0.020032 | true | [
"metallic"
] | null |
mp-1187341 | [
"Tb",
"Hf"
] | [
65,
72
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.3780579566955566,
"b": 3.3780579566955566,
"c": 5.383914947509766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbHf | hard_negative | false | null | 0 | 0.17419 | 0.17419 | true | [
"metallic"
] | null |
mp-1187343 | [
"Mg",
"Rb"
] | [
37,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6005501747131348,
0.20110030472278595,
0
],
[
0.7988710403442383,
0.20112895965576172,
0
],
[
0.40225791931152344,
0.20112895965576172,
0
],
[
0.0024071799125522375,
0.21241958439350128,
0
],
[
0.21001240611076355,
... | {
"a": 16.02967643737793,
"b": 16.02967643737793,
"c": 15.677932739257812,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | RbMg149 | hard_negative | false | null | 0.0213 | 0.017831 | 0.017831 | false | null | null |
mp-1187356 | [
"Nd",
"Tb"
] | [
65,
60
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.6825497150421143,
"b": 3.6825497150421143,
"c": 5.841402053833008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbNd | hard_negative | false | null | 0 | 0.026373 | 0.026373 | true | [
"metallic"
] | null |
mp-1187365 | [
"Tb",
"Pa"
] | [
65,
91
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.2964518070220947,
"b": 3.2964518070220947,
"c": 5.8260369300842285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbPa | hard_negative | false | null | 0 | 0.205509 | 0.205509 | true | [
"metallic"
] | null |
mp-1187372 | [
"Sm",
"Tb"
] | [
65,
62
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.66936993598938,
"b": 3.66936993598938,
"c": 5.856996059417725,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbSm | hard_negative | false | null | 0 | 0.008992 | 0.007156 | true | [
"metallic"
] | null |
mp-1187387 | [
"Tb",
"Pu"
] | [
65,
94
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.5538554191589355,
"b": 3.5538554191589355,
"c": 5.86142110824585,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbPu | hard_negative | false | null | 0 | 0.159754 | 0.159754 | true | [
"metallic"
] | null |
mp-1187458 | [
"Tc",
"Pt"
] | [
43,
78
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.7827060222625732,
"b": 2.7827060222625732,
"c": 4.485865116119385,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcPt | hard_negative | false | null | 0 | 0.123526 | -0.095135 | true | [
"metallic"
] | null |
mp-1187749 | [
"Tl",
"U"
] | [
92,
81
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.1240596771240234,
"b": 3.1240596771240234,
"c": 5.792782783508301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UTl | hard_negative | false | null | 0 | 0.305355 | 0.305355 | true | [
"metallic"
] | null |
mp-1187763 | [
"F",
"U"
] | [
92,
9
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.979663372039795,
"b": 2.979663372039795,
"c": 4.0731120109558105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UF | hard_negative | false | null | 0 | 0.853844 | -1.807901 | true | [
"halide",
"metallic"
] | null |
mp-1187780 | [
"Ti",
"U"
] | [
92,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.9475784301757812,
"b": 2.9475784301757812,
"c": 5.102968215942383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UTi | hard_negative | false | null | 0 | 0.207642 | 0.134252 | true | [
"metallic"
] | null |
mp-1187791 | [
"Mg",
"Sm"
] | [
62,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000878810882568,
0.20017573237419128,
0
],
[
0.40143588185310364,
0.20071794092655182,
0
],
[
0.7992820739746094,
0.20071794092655182,
0
],
[
0.0031992599833756685,
0.20587143301963806,
0
],
[
0.20267218351364136,
... | {
"a": 16.011043548583984,
"b": 16.011043548583984,
"c": 15.643950462341309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | SmMg149 | general_inorganic | false | null | 0.2137 | 0.007314 | 0.005108 | false | null | null |
mp-1187794 | [
"Br",
"U"
] | [
92,
35
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.3887863159179688,
"b": 3.3887863159179688,
"c": 4.7379231452941895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UBr | hard_negative | false | null | 0 | 0.55126 | -0.577196 | true | [
"halide",
"metallic"
] | null |
mp-1187907 | [
"Br",
"Yb"
] | [
70,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.533372640609741,
"b": 3.533372640609741,
"c": 4.454934597015381,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YbBr | hard_negative | false | null | 0 | 0.310041 | -1.121061 | true | [
"halide",
"metallic"
] | null |
mp-1187910 | [
"Zn",
"Os"
] | [
30,
76
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.7579617500305176,
"b": 2.7579617500305176,
"c": 4.322136878967285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnOs | hard_negative | false | null | 0 | 0.227064 | 0.179515 | true | [
"metallic"
] | null |
mp-1187974 | [
"Zn",
"Ag"
] | [
30,
47
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.872255802154541,
"b": 2.872255802154541,
"c": 4.417646884918213,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnAg | hard_negative | false | null | 0 | 0.025403 | -0.01018 | true | [
"metallic"
] | null |
mp-1187978 | [
"Co",
"Zn"
] | [
30,
27
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.6072237491607666,
"b": 2.6072237491607666,
"c": 4.171682834625244,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnCo | hard_negative | false | null | 0 | 0.094916 | 0.061696 | true | [
"metallic"
] | null |
mp-1187983 | [
"Zn",
"Re"
] | [
30,
75
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.748218297958374,
"b": 2.748218297958374,
"c": 4.49406623840332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnRe | hard_negative | false | null | 0 | 0.224457 | 0.168168 | true | [
"metallic"
] | null |
mp-1188076 | [
"Mg",
"Th"
] | [
90,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000550985336304,
0.20011015236377716,
0
],
[
0.7991823554039001,
0.20081762969493866,
0
],
[
0.4016352593898773,
0.20081762969493866,
0
],
[
0.20331671833992004,
0.2071065604686737,
0
],
[
0.0037898400332778692,
... | {
"a": 15.94796085357666,
"b": 15.94796085357666,
"c": 15.606257438659668,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ThMg149 | hard_negative | false | null | 0.0234 | 0.012711 | 0.012711 | false | null | null |
mp-1188078 | [
"Mg",
"Tb"
] | [
65,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.600051760673523,
0.2001035213470459,
0
],
[
0.7994093894958496,
0.2005905956029892,
0
],
[
0.4011811912059784,
0.2005905956029892,
0
],
[
0.20205998420715332,
0.2049717754125595,
0
],
[
0.002911800052970648,
0.2... | {
"a": 15.992465019226074,
"b": 15.992465019226074,
"c": 15.621670722961426,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbMg149 | general_inorganic | false | null | 0.2531 | 0.005985 | 0.004489 | false | null | null |
mp-1188082 | [
"Mg",
"Y"
] | [
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000345349311829,
0.2000690996646881,
0
],
[
0.7994311451911926,
0.20056885480880737,
0
],
[
0.40113770961761475,
0.20056885480880737,
0
],
[
0.0028745299205183983,
0.20479992032051086,
0
],
[
0.2019253969192505,
... | {
"a": 15.972040176391602,
"b": 15.972040176391602,
"c": 15.606670379638672,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YMg149 | general_inorganic | false | null | 0.2723 | 0.005703 | 0.00417 | false | null | null |
mp-1193580 | [
"C",
"N"
] | [
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
] | 28 | 2 | [
[
0.09519200026988983,
0.5475959777832031,
0
],
[
0.4524039924144745,
0.904807984828949,
0
],
[
0.4524039924144745,
0.5475959777832031,
0
],
[
0.7793750166893005,
0.5587499737739563,
0
],
[
0.7793750166893005,
0.22062499821186066,
0
],
... | {
"a": 7.134542465209961,
"b": 7.134542465209961,
"c": 7.039889812469482,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | C3N4 | general_inorganic | false | null | 1.134 | 0.091988 | 0.091988 | false | null | null |
mp-1206743 | [
"S",
"Hf"
] | [
72,
16
] | 2 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.3851959705352783,
"b": 3.3851959705352783,
"c": 3.4292359352111816,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfS | hard_negative | false | null | 0 | 0 | -1.691345 | true | [
"sulfide",
"metallic"
] | null |
mp-1206819 | [
"Zn",
"Ir"
] | [
30,
77
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.777179002761841,
"b": 2.777179002761841,
"c": 4.163862228393555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnIr | hard_negative | false | null | 0 | 0 | -0.216663 | true | [
"metallic"
] | null |
mp-1215200 | [
"Ti",
"Zr"
] | [
40,
22
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.108994245529175,
"b": 3.108994245529175,
"c": 4.920466899871826,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrTi | hard_negative | false | null | 0 | 0.079636 | 0.079636 | true | [
"metallic"
] | null |
mp-1215201 | [
"Sc",
"Zr"
] | [
40,
21
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.2828457355499268,
"b": 3.2828457355499268,
"c": 5.15500545501709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrSc | hard_negative | false | null | 0 | 0.035974 | 0.025692 | true | [
"metallic"
] | null |
mp-1215426 | [
"Se",
"Zr"
] | [
40,
40,
40,
34,
34
] | 5 | 2 | [
[
0,
0,
0.3530760109424591
],
[
0,
0,
0
],
[
0,
0,
0.6469240188598633
],
[
0.6666666865348816,
0.3333333432674408,
0.17756399512290955
],
[
0.6666666865348816,
0.3333333432674408,
0.8224359750747681
]
] | {
"a": 3.432579517364502,
"b": 3.432579517364502,
"c": 10.677003860473633,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Zr3Se2 | hard_negative | false | null | 0 | 0.271142 | -0.989217 | true | [
"metallic"
] | null |
mp-1215497 | [
"Zn",
"Ag"
] | [
30,
30,
30,
47
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2567962408065796
],
[
0.3333333432674408,
0.6666666865348816,
0.7432037591934204
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.8470091819763184,
"b": 2.8470091819763184,
"c": 8.558412551879883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Zn3Ag | hard_negative | false | null | 0 | 0.000298 | -0.019563 | true | [
"metallic"
] | null |
mp-1215518 | [
"Cu",
"Zn"
] | [
30,
29,
29,
29
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25407251715660095
],
[
0.3333333432674408,
0.6666666865348816,
0.7459274530410767
]
] | {
"a": 2.56145977973938,
"b": 2.56145977973938,
"c": 8.397586822509766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZnCu3 | hard_negative | false | null | 0 | 0.02395 | -0.021427 | true | [
"metallic"
] | null |
mp-1215541 | [
"Zr",
"U"
] | [
40,
40,
92
] | 3 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 5.086203575134277,
"b": 5.086203575134277,
"c": 3.044311046600342,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Zr2U | hard_negative | false | null | 0 | 0.221285 | 0.221285 | true | [
"metallic"
] | null |
mp-1215893 | [
"Sc",
"Y"
] | [
39,
21
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.5201659202575684,
"b": 3.5201659202575684,
"c": 5.404116153717041,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YSc | hard_negative | false | null | 0 | 0.0965 | 0.0965 | true | [
"metallic"
] | null |
mp-1215900 | [
"Y",
"Ho"
] | [
39,
67
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.61104679107666,
"b": 3.61104679107666,
"c": 5.799254417419434,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YHo | hard_negative | false | null | 0 | 0 | -0.003606 | true | [
"metallic"
] | null |
mp-1215904 | [
"Y",
"Er"
] | [
39,
68
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.5988447666168213,
"b": 3.5988447666168213,
"c": 5.782660007476807,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YEr | hard_negative | false | null | 0 | 0.002296 | 0.002296 | true | [
"metallic"
] | null |
mp-1215923 | [
"Y",
"Th"
] | [
39,
90
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.528749942779541,
"b": 3.528749942779541,
"c": 5.94979190826416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | YTh | hard_negative | false | null | 0 | 0.069214 | 0.069214 | true | [
"metallic"
] | null |
mp-1216102 | [
"Ge",
"Y"
] | [
39,
39,
32,
32,
32
] | 5 | 2 | [
[
0,
0,
0.7299289703369141
],
[
0,
0,
0.27007099986076355
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.392426490783691,
"b": 4.392426490783691,
"c": 7.107295036315918,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Y2Ge3 | hard_negative | false | null | 0 | 0.262673 | -0.556629 | true | [
"metallic"
] | null |
mp-1216264 | [
"V",
"Ru"
] | [
23,
44,
44,
44
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7495710253715515
],
[
0.3333333432674408,
0.6666666865348816,
0.2504290044307709
]
] | {
"a": 2.7258195877075195,
"b": 2.7258195877075195,
"c": 8.65221118927002,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | VRu3 | hard_negative | false | null | 0 | 0.103049 | -0.073129 | true | [
"metallic"
] | null |
mp-1216312 | [
"V",
"Os"
] | [
23,
76
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.7634119987487793,
"b": 2.7634119987487793,
"c": 4.258020877838135,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | VOs | hard_negative | false | null | 0 | 0.237215 | -0.099459 | true | [
"metallic"
] | null |
mp-1216325 | [
"V",
"Ga"
] | [
23,
31
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.776372194290161,
"b": 2.776372194290161,
"c": 4.3548359870910645,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | VGa | hard_negative | false | null | 0 | 0.090812 | -0.169116 | true | [
"metallic"
] | null |
mp-1216545 | [
"Tl",
"Bi"
] | [
81,
81,
81,
83
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24638576805591583
],
[
0.3333333432674408,
0.6666666865348816,
0.7536142468452454
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.5072309970855713,
"b": 3.5072309970855713,
"c": 11.642570495605469,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tl3Bi | hard_negative | false | null | 0 | 0.068763 | 0.036299 | true | [
"metallic"
] | null |
mp-1216561 | [
"Ge",
"Tm"
] | [
69,
69,
32,
32,
32
] | 5 | 2 | [
[
0,
0,
0.7298219799995422
],
[
0,
0,
0.2701779901981354
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.375507354736328,
"b": 4.375507354736328,
"c": 6.930203914642334,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tm2Ge3 | hard_negative | false | null | 0 | 0.26293 | -0.441869 | true | [
"metallic"
] | null |
mp-1216624 | [
"Hg",
"U"
] | [
92,
80,
80,
80
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7523189783096313
],
[
0.6666666865348816,
0.3333333432674408,
0.24768100678920746
]
] | {
"a": 3.1748340129852295,
"b": 3.1748340129852295,
"c": 10.866996765136719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | UHg3 | hard_negative | false | null | 0 | 0.159287 | 0.159287 | true | [
"metallic"
] | null |
mp-1216823 | [
"Ge",
"U"
] | [
92,
92,
32,
32,
32
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2191540002822876
],
[
0.3333333432674408,
0.6666666865348816,
0.7808459997177124
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.514339923858643,
"b": 4.514339923858643,
"c": 6.112475872039795,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | U2Ge3 | hard_negative | false | null | 0 | 0.246451 | -0.116629 | true | [
"metallic"
] | null |
mp-1217008 | [
"Al",
"Ti"
] | [
22,
13
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.867262125015259,
"b": 2.867262125015259,
"c": 4.6780829429626465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TiAl | hard_negative | false | null | 0 | 0.155459 | -0.291498 | true | [
"metallic"
] | null |
mp-1217014 | [
"Ti",
"Au"
] | [
22,
79
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.986475944519043,
"b": 2.986475944519043,
"c": 4.554018020629883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TiAu | hard_negative | false | null | 0 | 0.279414 | -0.196494 | true | [
"metallic"
] | null |
mp-1217072 | [
"Al",
"Ti"
] | [
22,
22,
22,
13
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7505940198898315
],
[
0.3333333432674408,
0.6666666865348816,
0.24940599501132965
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.927542209625244,
"b": 2.927542209625244,
"c": 9.226362228393555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ti3Al | hard_negative | false | null | 0 | 0.153545 | -0.143674 | true | [
"metallic"
] | null |
mp-1217116 | [
"Ti",
"Se"
] | [
22,
22,
22,
34
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.2270980030298233
],
[
0.3333333432674408,
0.6666666865348816,
0.7729020118713379
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.1974456310272217,
"b": 3.1974456310272217,
"c": 7.942745208740234,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ti3Se | hard_negative | false | null | 0 | 0.164119 | -0.578376 | true | [
"metallic"
] | null |
mp-1217177 | [
"Ti",
"Fe"
] | [
22,
22,
22,
26
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.2151149958372116
],
[
0.3333333432674408,
0.6666666865348816,
0.7848849892616272
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.998565196990967,
"b": 2.998565196990967,
"c": 8.041557312011719,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Ti3Fe | hard_negative | false | null | 0 | 0.251848 | 0.041433 | true | [
"metallic"
] | null |
mp-1217274 | [
"Hg",
"Th"
] | [
90,
80,
80,
80
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.26128000020980835
],
[
0.3333333432674408,
0.6666666865348816,
0.7387199997901917
]
] | {
"a": 3.5193328857421875,
"b": 3.5193328857421875,
"c": 10.054720878601074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ThHg3 | hard_negative | false | null | 0 | 0.195251 | -0.106211 | true | [
"metallic"
] | null |
mp-1217289 | [
"Zr",
"Th"
] | [
90,
40,
40,
40
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.26506200432777405
],
[
0.6666666865348816,
0.3333333432674408,
0.7349380254745483
]
] | {
"a": 3.312485933303833,
"b": 3.312485933303833,
"c": 10.784717559814453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ThZr3 | hard_negative | false | null | 0 | 0.067467 | 0.067467 | true | [
"metallic"
] | null |
mp-1217324 | [
"Ge",
"Th"
] | [
90,
90,
32,
32,
32
] | 5 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.23560500144958496
],
[
0.3333333432674408,
0.6666666865348816,
0.764394998550415
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.281363487243652,
"b": 4.281363487243652,
"c": 7.93270206451416,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Th2Ge3 | hard_negative | false | null | 0 | 0.165354 | -0.607361 | true | [
"metallic"
] | null |
mp-1217363 | [
"Tc",
"Ru"
] | [
43,
44
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 2.724862575531006,
"b": 2.724862575531006,
"c": 4.312894344329834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcRu | hard_negative | false | null | 0 | 0 | -0.071258 | true | [
"metallic"
] | null |
mp-1217407 | [
"Tc",
"Os"
] | [
43,
43,
43,
76
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.24916671216487885
],
[
0.3333333432674408,
0.6666666865348816,
0.75083327293396
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.7430801391601562,
"b": 2.7430801391601562,
"c": 8.719205856323242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3Os | hard_negative | false | null | 0 | 0.016335 | -0.052111 | true | [
"metallic"
] | null |
mp-1217408 | [
"Ni",
"Tc"
] | [
43,
28
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.6541635990142822,
"b": 2.6541635990142822,
"c": 4.200922966003418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcNi | hard_negative | false | null | 0 | 0.142946 | 0.066015 | true | [
"metallic"
] | null |
mp-1217409 | [
"Tc",
"Ir"
] | [
43,
77
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 2.739906072616577,
"b": 2.739906072616577,
"c": 4.3554606437683105,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcIr | hard_negative | false | null | 0 | 0.026342 | -0.236691 | true | [
"metallic"
] | null |
mp-1217414 | [
"Tc",
"Pd"
] | [
43,
43,
43,
46
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7557439804077148
],
[
0.3333333432674408,
0.6666666865348816,
0.24425600469112396
],
[
0,
0,
0.5
]
] | {
"a": 2.7519583702087402,
"b": 2.7519583702087402,
"c": 8.96451473236084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3Pd | hard_negative | false | null | 0 | 0.092762 | 0.003062 | true | [
"metallic"
] | null |
mp-1217416 | [
"Zr",
"Tb"
] | [
65,
40,
40,
40
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.26203352212905884
],
[
0.6666666865348816,
0.3333333432674408,
0.7379664778709412
]
] | {
"a": 3.3213372230529785,
"b": 3.3213372230529785,
"c": 10.560669898986816,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbZr3 | hard_negative | false | null | 0 | 0.062439 | 0.062439 | true | [
"metallic"
] | null |
mp-1217417 | [
"Tc",
"Sn"
] | [
43,
43,
43,
50
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.2617819905281067
],
[
0.6666666865348816,
0.3333333432674408,
0.7382180094718933
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.941586494445801,
"b": 2.941586494445801,
"c": 8.63344669342041,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3Sn | hard_negative | false | null | 0 | 0.200611 | 0.200611 | true | [
"metallic"
] | null |
mp-1217419 | [
"Mo",
"Tc"
] | [
43,
43,
43,
42
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.7572770118713379
],
[
0.3333333432674408,
0.6666666865348816,
0.2427230030298233
],
[
0,
0,
0.5
]
] | {
"a": 2.7719461917877197,
"b": 2.7719461917877197,
"c": 8.988019943237305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3Mo | hard_negative | false | null | 0 | 0.103547 | 0.103547 | true | [
"metallic"
] | null |
mp-1217422 | [
"Tc",
"Rh"
] | [
43,
45
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.5
]
] | {
"a": 2.722055435180664,
"b": 2.722055435180664,
"c": 4.3311262130737305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TcRh | hard_negative | false | null | 0 | 0.030776 | -0.128159 | true | [
"metallic"
] | null |
mp-1217428 | [
"Tc",
"Pt"
] | [
43,
43,
43,
78
] | 4 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.755711019039154
],
[
0.3333333432674408,
0.6666666865348816,
0.24428899586200714
],
[
0,
0,
0.5
]
] | {
"a": 2.7623071670532227,
"b": 2.7623071670532227,
"c": 8.95573616027832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Tc3Pt | hard_negative | false | null | 0 | 0.195219 | -0.115082 | true | [
"metallic"
] | null |
mp-1217467 | [
"Tb",
"Lu"
] | [
65,
71
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.5860214233398438,
"b": 3.5860214233398438,
"c": 5.532287120819092,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | TbLu | hard_negative | false | null | 0 | 0.007761 | 0.007761 | true | [
"metallic"
] | null |
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