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-21068 | [
"Ca",
"In"
] | [
20,
20,
49,
49,
49,
49
] | 6 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9505128264427185
],
[
0.6666666865348816,
0.3333333432674408,
0.4505127966403961
],
[
0.3333333432674408,
0.6666666865348816,
0.5494871735572815
],
[
0.6666... | {
"a": 4.903350353240967,
"b": 4.903350353240967,
"c": 7.811426162719727,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaIn2 | hard_negative | false | null | 0 | 0 | -0.589382 | true | [
"metallic"
] | null |
mp-21078 | [
"Fe",
"Ge"
] | [
26,
26,
26,
26,
26,
26,
32,
32
] | 8 | 2 | [
[
0.8390504121780396,
0.6781008839607239,
0.25
],
[
0.16094955801963806,
0.8390504121780396,
0.75
],
[
0.6781008839607239,
0.8390504121780396,
0.75
],
[
0.3218991160392761,
0.16094955801963806,
0.25
],
[
0.8390504121780396,
0.16094955801963806,... | {
"a": 5.174945831298828,
"b": 5.174945831298828,
"c": 4.222447395324707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Fe3Ge | hard_negative | false | null | 0 | 0.027524 | -0.129163 | true | [
"metallic"
] | null |
mp-21092 | [
"Ni",
"In"
] | [
49,
49,
28,
28,
28,
28
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.3073601722717285,
"b": 4.3073601722717285,
"c": 5.253157138824463,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InNi2 | hard_negative | false | null | 0 | 0.100426 | -0.041711 | true | [
"metallic"
] | null |
mp-21170 | [
"K",
"Pb"
] | [
19,
19,
19,
19,
82,
82,
82,
82,
82,
82,
82,
82
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.06572476029396057
],
[
0.6666666865348816,
0.3333333432674408,
0.5657247304916382
],
[
0.6666666865348816,
0.3333333432674408,
0.9342752695083618
],
[
0.3333333432674408,
0.6666666865348816,
0.43427523970603943
... | {
"a": 6.781056880950928,
"b": 6.781056880950928,
"c": 10.570134162902832,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KPb2 | hard_negative | false | null | 0 | 0.002547 | -0.252857 | true | [
"metallic"
] | null |
mp-21294 | [
"Y",
"In"
] | [
39,
39,
39,
39,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.394186019897461,
"b": 5.394186019897461,
"c": 6.770357131958008,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Y2In | hard_negative | false | null | 0 | 0 | -0.494576 | true | [
"metallic"
] | null |
mp-21295 | [
"In",
"Nd"
] | [
60,
60,
60,
60,
49,
49
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.573419094085693,
"b": 5.573419094085693,
"c": 6.93966817855835,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd2In | hard_negative | false | null | 0 | 0 | -0.473267 | true | [
"metallic"
] | null |
mp-21349 | [
"Ga",
"Pu"
] | [
94,
94,
31,
31,
31,
31,
31,
31
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.853411853313446,
0.7068237066268921,
0.25
],
[
0.14658816158771515,
0.853411853313446,
0.75
],
[
0.14658816158771515,
0.2931763231754303,
... | {
"a": 6.291043758392334,
"b": 6.291043758392334,
"c": 4.5315728187561035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuGa3 | hard_negative | false | null | 0 | 0 | -0.498809 | true | [
"metallic"
] | null |
mp-21351 | [
"In",
"Dy"
] | [
66,
66,
66,
66,
49,
49
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.366890907287598,
"b": 5.366890907287598,
"c": 6.708942413330078,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Dy2In | hard_negative | false | null | 0 | 0 | -0.481884 | true | [
"metallic"
] | null |
mp-21393 | [
"Al",
"Ce"
] | [
58,
58,
58,
58,
58,
58,
13,
13
] | 8 | 2 | [
[
0.8192876577377319,
0.6385753154754639,
0.25
],
[
0.18071234226226807,
0.8192876577377319,
0.75
],
[
0.6385753154754639,
0.8192876577377319,
0.75
],
[
0.36142468452453613,
0.18071234226226807,
0.25
],
[
0.8192876577377319,
0.18071234226226807... | {
"a": 6.763405799865723,
"b": 6.763405799865723,
"c": 5.335696220397949,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce3Al | hard_negative | false | null | 0 | 0.021492 | -0.213944 | true | [
"metallic"
] | null |
mp-21486 | [
"In",
"Tm"
] | [
69,
69,
69,
69,
49,
49
] | 6 | 2 | [
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.284499645233154,
"b": 5.284499645233154,
"c": 6.62983512878418,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tm2In | hard_negative | false | null | 0 | 0 | -0.457451 | true | [
"metallic"
] | null |
mp-2157 | [
"Co",
"W"
] | [
27,
27,
27,
27,
27,
27,
74,
74
] | 8 | 2 | [
[
0.8371783494949341,
0.6743567585945129,
0.25
],
[
0.16282163560390472,
0.8371783494949341,
0.75
],
[
0.6743567585945129,
0.8371783494949341,
0.75
],
[
0.32564327120780945,
0.16282163560390472,
0.25
],
[
0.8371783494949341,
0.16282163560390472... | {
"a": 5.055160045623779,
"b": 5.055160045623779,
"c": 4.11713171005249,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Co3W | hard_negative | false | null | 0 | 0.108725 | 0.108725 | true | [
"metallic"
] | null |
mp-2187 | [
"Ti",
"Sb"
] | [
22,
22,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.062980651855469,
"b": 4.062980651855469,
"c": 6.170496940612793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiSb | hard_negative | false | null | 0 | 0 | -0.553937 | true | [
"metallic"
] | null |
mp-2189 | [
"Cr",
"Se"
] | [
24,
24,
34,
34
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.77654767036438,
"b": 3.77654767036438,
"c": 6.136054992675781,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CrSe | hard_negative | false | null | 0 | 0.136845 | -0.538512 | true | [
"metallic"
] | null |
mp-22138 | [
"Cd",
"Gd"
] | [
64,
64,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15981212258338928,
0.31962424516677856,
0.75
],
[
0.8401878476142883,
0.15981212258338928,
0.25
],
[
0.8401878476142883,
0.6803757548332214,... | {
"a": 6.647939205169678,
"b": 6.647939205169678,
"c": 4.960371017456055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdCd3 | hard_negative | false | null | 0 | 0 | -0.296545 | true | [
"metallic"
] | null |
mp-2214 | [
"Mg",
"Tm"
] | [
69,
69,
69,
69,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9358596801757812
],
[
0.6666666865348816,
0.3333333432674408,
0.43585970997810364
],
[
0.6666666865348816,
0.3333333432674408,
0.06414029747247696
],
[
0.3333333432674408,
0.6666666865348816,
0.5641403198242188
... | {
"a": 5.96441125869751,
"b": 5.96441125869751,
"c": 9.73498821258545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmMg2 | hard_negative | false | null | 0 | 0.002276 | -0.061063 | true | [
"metallic"
] | null |
mp-2215 | [
"Hg",
"Th"
] | [
90,
90,
80,
80,
80,
80
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.04387316107749939
],
[
0.6666666865348816,
0.3333333432674408,
0.543873131275177
],
[
0.6666666865348816,
0.3333333432674408,
0.956126868724823
],
[
0.33333... | {
"a": 4.878499507904053,
"b": 4.878499507904053,
"c": 7.561219692230225,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThHg2 | hard_negative | false | null | 0 | 0 | -0.350546 | true | [
"metallic"
] | null |
mp-2216 | [
"Co",
"Ce"
] | [
58,
58,
58,
58,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.33466601371765137,
0.16733300685882568,
0.023159999400377274
],
[
0.8326669931411743,
0.1673... | {
"a": 8.324848175048828,
"b": 8.324848175048828,
"c": 8.095402717590332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ce2Co17 | hard_negative | false | null | 0 | 0.166219 | 0.092263 | true | [
"metallic"
] | null |
mp-22211 | [
"V",
"Sn"
] | [
23,
23,
23,
23,
23,
23,
50,
50
] | 8 | 2 | [
[
0.14971338212490082,
0.29942676424980164,
0.75
],
[
0.850286602973938,
0.14971338212490082,
0.25
],
[
0.850286602973938,
0.700573205947876,
0.25
],
[
0.14971338212490082,
0.850286602973938,
0.75
],
[
0.700573205947876,
0.850286602973938,
... | {
"a": 5.600940704345703,
"b": 5.600940704345703,
"c": 4.489840030670166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | V3Sn | hard_negative | false | null | 0 | 0.039792 | -0.060845 | true | [
"metallic"
] | null |
mp-2225 | [
"Be",
"Fe"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
26,
26,
26,
26
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8297112584114075,
0.6594225168228149,
0.25
],
[
0.17028874158859253,
0.8297112584114075,
0.75
],
[
0.6594225168228149,
0.8297112584114075,
0.75
],
[
0.34057748317718506,
0.17028874158859253,
0... | {
"a": 4.18834924697876,
"b": 4.18834924697876,
"c": 6.799267292022705,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be2Fe | hard_negative | false | null | 0 | 0 | -0.277591 | true | [
"metallic"
] | null |
mp-22389 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
25,
25,
50,
50
] | 8 | 2 | [
[
0.8380659818649292,
0.6761320233345032,
0.75
],
[
0.3238680064678192,
0.1619340032339096,
0.75
],
[
0.8380659818649292,
0.1619340032339096,
0.75
],
[
0.1619340032339096,
0.3238680064678192,
0.25
],
[
0.6761320233345032,
0.8380659818649292,
... | {
"a": 5.591070175170898,
"b": 5.591070175170898,
"c": 4.502616882324219,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn3Sn | hard_negative | false | null | 0 | 0.175009 | 0.175009 | true | [
"metallic"
] | null |
mp-224 | [
"S",
"W"
] | [
74,
74,
16,
16,
16,
16
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6298049688339233
],
[
0.6666666865348816,
0.3333333432674408,
0.12980493903160095
],
[
0.333333343267440... | {
"a": 3.184222936630249,
"b": 3.184222936630249,
"c": 12.97828197479248,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | WS2 | general_inorganic | false | null | 1.2557 | 0 | -0.88358 | false | [
"sulfide"
] | null |
mp-22469 | [
"Ni",
"In"
] | [
49,
49,
28,
28,
28,
28,
28,
28
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.15565262734889984,
0.3113052546977997,
0.75
],
[
0.6886947751045227,
0.844347357749939,
0.75
],
[
0.15565262734889984,
0.844347357749939,
... | {
"a": 5.29184627532959,
"b": 5.29184627532959,
"c": 4.1811676025390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | InNi3 | hard_negative | false | null | 0 | 0.059028 | -0.047575 | true | [
"metallic"
] | null |
mp-225 | [
"Zn",
"Er"
] | [
68,
68,
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 36 | 2 | [
[
0.18903079628944397,
0.37806159257888794,
0.25
],
[
0.8109691739082336,
0.18903079628944397,
0.75
],
[
0.37806159257888794,
0.18903079628944397,
0.75
],
[
0.6219384074211121,
0.8109691739082336,
0.25
],
[
0.18903079628944397,
0.81096917390823... | {
"a": 8.746661186218262,
"b": 8.746661186218262,
"c": 8.907379150390625,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErZn5 | hard_negative | false | null | 0 | 0.009617 | -0.307489 | true | [
"metallic"
] | null |
mp-22514 | [
"Mn",
"Sn"
] | [
25,
25,
25,
25,
50,
50
] | 6 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.507760047912598,
"b": 4.507760047912598,
"c": 5.494998931884766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mn2Sn | hard_negative | false | null | 0 | 0.161253 | 0.161253 | true | [
"metallic"
] | null |
mp-2273178 | [
"As",
"Eu"
] | [
63,
63,
33,
33
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.61892557144165,
"b": 4.61892557144165,
"c": 6.209005832672119,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuAs | hard_negative | false | null | 0 | 0.002302 | -1.141578 | true | [
"metallic"
] | null |
mp-22860 | [
"I",
"La"
] | [
57,
57,
53,
53
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.9791035652160645,
"b": 3.9791035652160645,
"c": 9.774255752563477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaI | hard_negative | false | null | 0 | 0 | -1.265932 | true | [
"halide",
"metallic"
] | null |
mp-22861 | [
"Ni",
"Bi"
] | [
28,
28,
83,
83
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.5912957191467285,
"b": 3.5912957191467285,
"c": 7.2470269203186035,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiBi | hard_negative | false | null | 0 | 0.302736 | 0.302736 | true | [
"metallic"
] | null |
mp-22878 | [
"Mn",
"Bi"
] | [
25,
25,
83,
83
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.125854015350342,
"b": 4.125854015350342,
"c": 6.914107799530029,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnBi | hard_negative | false | null | 0 | 0.449063 | 0.449063 | true | [
"metallic"
] | null |
mp-2294 | [
"Al",
"Ir"
] | [
13,
13,
13,
13,
13,
13,
77,
77
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5798906087875366
],
[
0.6666666865348816,
0.3333333432674408,
0.07989057898521423
],
[
0.6666666865348816,
0.3333333432674408,
0.42010942101478577
],
[
0.33... | {
"a": 4.270125865936279,
"b": 4.270125865936279,
"c": 7.740777969360352,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al3Ir | hard_negative | false | null | 0 | 0 | -0.766528 | true | [
"metallic"
] | null |
mp-23176 | [
"Cl",
"Sb"
] | [
51,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.843306303024292,
0.686612606048584,
0.75
],
[
0.156693696975708,
0.843306303024292,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.... | {
"a": 7.541219234466553,
"b": 7.541219234466553,
"c": 8.058904647827148,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SbCl5 | general_inorganic | false | null | 1.8399 | 0.013814 | -0.71923 | false | [
"halide"
] | null |
mp-23188 | [
"In",
"Bi"
] | [
49,
49,
49,
49,
83,
83
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 5.559192180633545,
"b": 5.559192180633545,
"c": 6.508440971374512,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | In2Bi | hard_negative | false | null | 0 | 0.082222 | 0.034497 | true | [
"metallic"
] | null |
mp-2341 | [
"Li",
"N"
] | [
3,
3,
3,
3,
3,
3,
7,
7
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5769933462142944
],
[
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0.07699336111545563
],
[
0.6666666865348816,
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0.42300665378570557
],
[
0.33... | {
"a": 3.524076461791992,
"b": 3.524076461791992,
"c": 6.259544849395752,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3N | general_inorganic | true | 6 | 1.218 | 0.003927 | -0.478574 | false | [
"li"
] | null |
mp-2347 | [
"Ni",
"As"
] | [
28,
28,
33,
33
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
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],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 3.5190341472625732,
"b": 3.5190341472625732,
"c": 5.684001922607422,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NiAs | hard_negative | false | null | 0 | 0.343972 | 0.044725 | true | [
"metallic"
] | null |
mp-2362521 | [
"Li",
"Ge"
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32
] | 26 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
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0.6666666865348816,
0.017018139362335205
],
[
0.6666666865348816,
0.3333333432674408,
0.9829818606376648
],
[
0.66666668653488... | {
"a": 4.463248252868652,
"b": 4.463248252868652,
"c": 23.73947525024414,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li9Ge4 | hard_negative | true | 18 | 0 | 0 | -0.347948 | true | [
"li",
"metallic"
] | null |
mp-23679 | [
"H",
"Pu"
] | [
94,
94,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9066457748413086
],
[
0.6666666865348816,
0.3333333432674408,
0.4066457748413086
],
[
0,
0,
0.25... | {
"a": 3.7530205249786377,
"b": 3.7530205249786377,
"c": 6.730465412139893,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | PuH3 | hard_negative | false | null | 0 | 0 | -0.61637 | true | [
"metallic"
] | null |
mp-23759 | [
"H",
"Sr"
] | [
38,
38,
1,
1,
1,
1
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5... | {
"a": 4.121516704559326,
"b": 4.121516704559326,
"c": 5.676633358001709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrH2 | general_inorganic | false | null | 1.3011 | 0.045916 | -0.601663 | false | null | null |
mp-2400 | [
"Na",
"S"
] | [
11,
11,
11,
11,
16,
16,
16,
16
] | 8 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.6441891193389893
],
[
0.6666666865348816,
0.333333343267... | {
"a": 4.451547145843506,
"b": 4.451547145843506,
"c": 10.175803184509277,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NaS | general_inorganic | false | null | 1.2348 | 0 | -1.004271 | false | [
"sulfide"
] | null |
mp-2406 | [
"Mg",
"Pd"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
46,
46,
46,
46,
46,
46,
46,
46
] | 28 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.46008867025375366,
0.9201773405075073,
0.25
],
[
0.5399113297462463,
0.46008867025375366,
0.75
],
[
0.9201773405075073,
0.46008867025375366,
0.75
],
[
0.07982262969017029,
0.5399113297462463,
... | {
"a": 8.63939094543457,
"b": 8.63939094543457,
"c": 8.158567428588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg5Pd2 | hard_negative | false | null | 0 | 0 | -0.450578 | true | [
"metallic"
] | null |
mp-24131 | [
"H",
"Gd"
] | [
64,
64,
1,
1,
1,
1,
1,
1
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.9064798355102539
],
[
0.6666666865348816,
0.3333333432674408,
0.4064798355102539
],
[
0,
0,
0.25... | {
"a": 3.721750497817993,
"b": 3.721750497817993,
"c": 6.7084503173828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GdH3 | hard_negative | false | null | 0 | 0.00594 | -0.668564 | true | [
"metallic"
] | null |
mp-2416214 | [
"Se",
"Tb"
] | [
65,
65,
34,
34
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 4.902026176452637,
"b": 4.902026176452637,
"c": 5.726833343505859,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbSe | hard_negative | false | null | 0 | 0.232877 | -1.764439 | true | [
"metallic"
] | null |
mp-2432 | [
"Mg",
"Ca"
] | [
20,
20,
20,
20,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43808549642562866
],
[
0.6666666865348816,
0.3333333432674408,
0.9380854964256287
],
[
0.6666666865348816,
0.3333333432674408,
0.5619145035743713
],
[
0.3333333432674408,
0.6666666865348816,
0.061914511024951935
... | {
"a": 6.275606155395508,
"b": 6.275606155395508,
"c": 9.907173156738281,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaMg2 | hard_negative | false | null | 0 | 0.001181 | -0.116317 | true | [
"metallic"
] | null |
mp-24416 | [
"H",
"Mn"
] | [
25,
25,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 2.6018223762512207,
"b": 2.6018223762512207,
"c": 5.10250186920166,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MnH | hard_negative | false | null | 0 | 0.150346 | 0.141612 | true | [
"metallic"
] | null |
mp-24417 | [
"H",
"Mo"
] | [
42,
42,
1,
1
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 2.9289777278900146,
"b": 2.9289777278900146,
"c": 5.139776229858398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoH | hard_negative | false | null | 0 | 0.393956 | 0.393956 | true | [
"metallic"
] | null |
mp-2454 | [
"Ti",
"Fe"
] | [
22,
22,
22,
22,
26,
26,
26,
26,
26,
26,
26,
26
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.9396560192108154
],
[
0.3333333432674408,
0.6666666865348816,
0.43965601921081543
],
[
0.3333333432674408,
0.6666666865348816,
0.06034398078918457
],
[
0.6666666865348816,
0.3333333432674408,
0.5603439807891846
... | {
"a": 4.8455634117126465,
"b": 4.8455634117126465,
"c": 7.838293552398682,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TiFe2 | hard_negative | false | null | 0 | 0 | -0.283385 | true | [
"metallic"
] | null |
mp-24809 | [
"H",
"Ca"
] | [
20,
20,
1,
1,
1,
1
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
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0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0... | {
"a": 3.801116704940796,
"b": 3.801116704940796,
"c": 5.34611177444458,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CaH2 | general_inorganic | false | null | 0.6536 | 0.060941 | -0.60594 | false | null | null |
mp-2507 | [
"S",
"Ga"
] | [
31,
31,
31,
31,
16,
16,
16,
16
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.32644957304000854
],
[
0.6666666865348816,
0.3333333432674408,
0.8264495730400085
],
[
0.6666666865348816,
0.3333333432674408,
0.6735504269599915
],
[
0.3333333432674408,
0.6666666865348816,
0.17355042695999146
... | {
"a": 3.593247413635254,
"b": 3.593247413635254,
"c": 16.01465606689453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | GaS | general_inorganic | false | null | 2.0036 | 0 | -0.764219 | false | [
"sulfide"
] | null |
mp-2517816 | [
"Te",
"Pb"
] | [
52,
52,
82,
82
] | 4 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] | {
"a": 4.570255279541016,
"b": 4.570255279541016,
"c": 7.971738338470459,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TePb | hard_negative | false | null | 0.097 | 0.035593 | -0.468237 | false | null | null |
mp-25214 | [
"O",
"Nb"
] | [
41,
41,
8,
8,
8,
8
] | 6 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.36673998832702637
],
[
0.3333333432674408,
0.6666666865348816,
0.13325999677181244
],
[
0.66666668653488... | {
"a": 2.9982597827911377,
"b": 2.9982597827911377,
"c": 10.1979398727417,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbO2 | hard_negative | false | null | 0 | 0.283371 | -2.614257 | true | [
"oxide",
"metallic"
] | null |
mp-2531 | [
"Co",
"Er"
] | [
68,
68,
68,
68,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
... | {
"a": 8.220540046691895,
"b": 8.220540046691895,
"c": 8.034294128417969,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er2Co17 | hard_negative | false | null | 0 | 0 | -0.084132 | true | [
"metallic"
] | null |
mp-2557 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
13,
13
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 4.899776935577393,
"b": 4.899776935577393,
"c": 5.9356560707092285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Zr2Al | hard_negative | false | null | 0 | 0.01448 | -0.397531 | true | [
"metallic"
] | null |
mp-2572 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9395509958267212
],
[
0.3333333432674408,
0.6666666865348816,
0.5604490041732788
],
[
0.6666666865348816,
0.3333333432674408,
0.06044901907444
],
[
0.6666666865348816,
0.3333333432674408,
0.4395509660243988
],
... | {
"a": 6.506770133972168,
"b": 6.506770133972168,
"c": 10.233342170715332,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SrMg2 | hard_negative | false | null | 0 | 0 | -0.090161 | true | [
"metallic"
] | null |
mp-261 | [
"Al",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 16 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8739932775497437
],
[
0.6666666865348816,
0.3333333432674408,
0.37399330735206604
],
[
0.6666666865348816,
0.3333333432674408,
0.12600669264793396
],
[
0.333333... | {
"a": 6.075298309326172,
"b": 6.075298309326172,
"c": 14.811573028564453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba3Al5 | hard_negative | false | null | 0 | 0.007397 | -0.230206 | true | [
"metallic"
] | null |
mp-2619 | [
"Fe",
"Sb"
] | [
26,
26,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] | {
"a": 4.014806270599365,
"b": 4.014806270599365,
"c": 5.019758224487305,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | FeSb | hard_negative | false | null | 0 | 0.040352 | -0.076651 | true | [
"metallic"
] | null |
mp-2631 | [
"Al",
"Ba"
] | [
56,
56,
56,
56,
56,
56,
56,
56,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 18 | 2 | [
[
0,
0,
0.356028288602829
],
[
0,
0,
0.8560283184051514
],
[
0,
0,
0.6439716815948486
],
[
0,
0,
0.14397171139717102
],
[
0.3333333432674408,
0.6666666865348816,
0.9291297793388367
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 6.116503715515137,
"b": 6.116503715515137,
"c": 18.041040420532227,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ba4Al5 | hard_negative | false | null | 0 | 0 | -0.221806 | true | [
"metallic"
] | null |
mp-2644 | [
"Co",
"Sb"
] | [
27,
27,
51,
51
] | 4 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] | {
"a": 3.8446786403656006,
"b": 3.8446786403656006,
"c": 5.155953884124756,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CoSb | hard_negative | false | null | 0 | 0.059709 | -0.038881 | true | [
"metallic"
] | null |
mp-2646976 | [
"Li",
"Bi"
] | [
3,
3,
3,
3,
3,
3,
83,
83
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9121469855308533
],
[
0.6666666865348816,
0.3333333432674408,
0.41214698553085327
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5878530144691467
],
[
0.666... | {
"a": 4.806456089019775,
"b": 4.806456089019775,
"c": 8.535442352294922,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Li3Bi | general_inorganic | true | 6 | 0.4031 | 0.010822 | -0.617007 | false | [
"li"
] | null |
mp-2675 | [
"Mg",
"Ni"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 24 | 2 | [
[
0,
0,
0.0929194912314415
],
[
0,
0,
0.5929194688796997
],
[
0,
0,
0.9070805311203003
],
[
0,
0,
0.4070805013179779
],
[
0.3333333432674408,
0.6666666865348816,
0.8443806171417236
],
[
0.6666666865348816,
0.3333333432674408,
... | {
"a": 4.75394344329834,
"b": 4.75394344329834,
"c": 15.640100479125977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgNi2 | hard_negative | false | null | 0 | 0 | -0.210483 | true | [
"metallic"
] | null |
mp-2701 | [
"N",
"Nb"
] | [
41,
41,
7,
7
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.991424322128296,
"b": 2.991424322128296,
"c": 5.629466533660889,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbN | hard_negative | false | null | 0 | 0.042569 | -1.204222 | true | [
"metallic"
] | null |
mp-27652 | [
"I",
"Th"
] | [
90,
90,
90,
90,
53,
53,
53,
53,
53,
53,
53,
53
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.43063753843307495
],
[
0.6666666865348816,
0.33333334326... | {
"a": 3.9836418628692627,
"b": 3.9836418628692627,
"c": 32.96039962768555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThI2 | hard_negative | false | null | 0 | 0.007519 | -1.318681 | true | [
"halide",
"metallic"
] | null |
mp-2772 | [
"Al",
"Zr"
] | [
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4349130690097809
],
[
0.6666666865348816,
0.3333333432674408,
0.9349130988121033
],
[
0.6666666865348816,
0.3333333432674408,
0.5650869011878967
],
[
0.3333333432674408,
0.6666666865348816,
0.06508692353963852
... | {
"a": 5.275632858276367,
"b": 5.275632858276367,
"c": 8.73866081237793,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ZrAl2 | hard_negative | false | null | 0 | 0 | -0.615312 | true | [
"metallic"
] | null |
mp-27838 | [
"Na",
"Bi"
] | [
11,
11,
11,
11,
11,
11,
83,
83
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.9172928333282471
],
[
0.6666666865348816,
0.3333333432674408,
0.41729283332824707
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5827071666717529
],
[
0.666... | {
"a": 5.420039653778076,
"b": 5.420039653778076,
"c": 9.653364181518555,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Na3Bi | hard_negative | false | null | 0 | 0 | -0.498157 | true | [
"metallic"
] | null |
mp-2790577 | [
"Si",
"Hg"
] | [
14,
14,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3597958981990814,
0.1798979490995407,
0.75
],
[
0.8201020359992981,
0.1798979490995407,
0.75
],
[
0.8201020359992981,
0.6402040719985962,
... | {
"a": 7.645488739013672,
"b": 7.645488739013672,
"c": 3.948788642883301,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SiHg3 | hard_negative | false | null | 0 | 0.39815 | 0.39815 | true | [
"metallic"
] | null |
mp-2816 | [
"Nd",
"Tl"
] | [
60,
60,
60,
60,
81,
81
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.567922592163086,
"b": 5.567922592163086,
"c": 6.914241790771484,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Nd2Tl | hard_negative | false | null | 0 | 0.015834 | -0.264626 | true | [
"metallic"
] | null |
mp-2845 | [
"Sb",
"Pt"
] | [
51,
51,
78,
78
] | 4 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.17744255065918,
"b": 4.17744255065918,
"c": 5.539204120635986,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | SbPt | hard_negative | false | null | 0 | 0.005804 | -0.445911 | true | [
"metallic"
] | null |
mp-28572 | [
"Br",
"La"
] | [
57,
57,
35,
35,
35,
35
] | 6 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.12424126267433167
],
[
0.6666666865348816,
0.3333333432674408,
0.6242412328720093
],
[
0.3333333432674408,
0.6666666865348816,
0.37575873732566833
],
[
0.66... | {
"a": 4.1368842124938965,
"b": 4.1368842124938965,
"c": 15.266630172729492,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | LaBr2 | general_inorganic | false | null | 0.5885 | 0.002927 | -2.172661 | false | [
"halide"
] | null |
mp-29131 | [
"V",
"Se"
] | [
23,
23,
34,
34
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] | {
"a": 3.770236015319824,
"b": 3.770236015319824,
"c": 5.784369945526123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | VSe | hard_negative | false | null | 0 | 0.17385 | -0.63222 | true | [
"metallic"
] | null |
mp-29651 | [
"B",
"W"
] | [
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
74,
74,
74,
74
] | 20 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.38104501366615295
],
[
0.3333333432674408,
0.6666666865348816,
0.8810449838638306
],
[
0.3333333432674408,
0.6666666865348816,
0.6189550161361694
],
[
0.6666666865348816,
0.3333333432674408,
0.11895500123500824
... | {
"a": 5.365679740905762,
"b": 5.365679740905762,
"c": 6.469664096832275,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | B4W | hard_negative | false | null | 0 | 0.600844 | 0.4084 | true | [
"metallic"
] | null |
mp-29663 | [
"Si",
"Ir"
] | [
14,
14,
14,
14,
14,
14,
77,
77
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.4145970046520233
],
[
0.3333333432674408,
0.6666666865348816,
0.9145969748497009
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.08540300279855728
],
[
0.333... | {
"a": 4.379300594329834,
"b": 4.379300594329834,
"c": 7.404951095581055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Si3Ir | hard_negative | false | null | 0 | 0.528737 | 0.079764 | true | [
"metallic"
] | null |
mp-30335 | [
"Al",
"V"
] | [
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
23,
23,
23,
23,
23,
23,
23,
... | 54 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6153029203414917
],
[
0.6666666865348816,
0.3333333432674408,
0.1153029277920723
],
[
0.6666666865348816,
0.3333333432674408,
0.3846970796585083
],
[
0.3333333432674408,
0.6666666865348816,
0.8846970796585083
]... | {
"a": 7.617376804351807,
"b": 7.617376804351807,
"c": 16.908329010009766,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Al23V4 | hard_negative | false | null | 0 | 0.020866 | -0.182923 | true | [
"metallic"
] | null |
mp-30401 | [
"K",
"Au"
] | [
19,
19,
19,
19,
79,
79,
79,
79,
79,
79,
79,
79
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5614126324653625
],
[
0.6666666865348816,
0.3333333432674408,
0.06141261011362076
],
[
0.6666666865348816,
0.3333333432674408,
0.43858739733695984
],
[
0.3333333432674408,
0.6666666865348816,
0.9385873675346375
... | {
"a": 5.692065238952637,
"b": 5.692065238952637,
"c": 9.742630958557129,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | KAu2 | hard_negative | false | null | 0 | 0 | -0.345464 | true | [
"metallic"
] | null |
mp-30428 | [
"Cu",
"Ba"
] | [
56,
56,
56,
56,
29,
29,
29,
29
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.3762279152870178
],
[
0.6666666865348816,
0.3333333432674408,
0.8762279152870178
],
[
0.6666666865348816,
0.3333333432674408,
0.6237720847129822
],
[
0.3333333432674408,
0.6666666865348816,
0.12377209216356277
... | {
"a": 4.434877872467041,
"b": 4.434877872467041,
"c": 16.86084747314453,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaCu | hard_negative | false | null | 0 | 0 | -0.073522 | true | [
"metallic"
] | null |
mp-30434 | [
"Ba",
"Tl"
] | [
56,
56,
81,
81,
81,
81
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.4537343382835388
],
[
0.6666666865348816,
0.3333333432674408,
0.9537343382835388
],
[
0.6666666865348816,
0.3333333432674408,
0.5462656617164612
],
[
0.3333... | {
"a": 5.294107437133789,
"b": 5.294107437133789,
"c": 8.628339767456055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | BaTl2 | hard_negative | false | null | 0 | 0 | -0.385092 | true | [
"metallic"
] | null |
mp-30438 | [
"Be",
"Cr"
] | [
4,
4,
4,
4,
4,
4,
4,
4,
24,
24,
24,
24
] | 12 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.8316423296928406,
0.6632845997810364,
0.25
],
[
0.16835768520832062,
0.8316423296928406,
0.75
],
[
0.6632845997810364,
0.8316423296928406,
0.75
],
[
0.33671537041664124,
0.16835768520832062,
0... | {
"a": 4.313351154327393,
"b": 4.313351154327393,
"c": 7.099516868591309,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Be2Cr | hard_negative | false | null | 0 | 0 | -0.220448 | true | [
"metallic"
] | null |
mp-30489 | [
"Cd",
"La"
] | [
57,
57,
57,
57,
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,
48,
48,
48,
48,
48,
48
] | 38 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.09958049654960632
],
[
0.6666666865348816,
0.3333333... | {
"a": 10.076175689697266,
"b": 10.076175689697266,
"c": 9.907504081726074,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2Cd17 | hard_negative | false | null | 0 | 0.022098 | -0.136216 | true | [
"metallic"
] | null |
mp-30490 | [
"Mg",
"Cd"
] | [
12,
12,
12,
12,
12,
12,
48,
48
] | 8 | 2 | [
[
0.1675260365009308,
0.3350520730018616,
0.75
],
[
0.8324739933013916,
0.1675260365009308,
0.25
],
[
0.8324739933013916,
0.6649479269981384,
0.25
],
[
0.1675260365009308,
0.8324739933013916,
0.75
],
[
0.6649479269981384,
0.8324739933013916,
... | {
"a": 6.300257205963135,
"b": 6.300257205963135,
"c": 4.946935176849365,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Cd | hard_negative | false | null | 0 | 0 | -0.050868 | true | [
"metallic"
] | null |
mp-30491 | [
"Mg",
"Cd"
] | [
12,
12,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6659658551216125,
0.8329829573631287,
0.75
],
[
0.33403411507606506,
0.16701705753803253,
0.25
],
[
0.8329829573631287,
0.16701705753803253,... | {
"a": 6.331707954406738,
"b": 6.331707954406738,
"c": 4.85446834564209,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MgCd3 | hard_negative | false | null | 0 | 0.012906 | -0.03441 | true | [
"metallic"
] | null |
mp-30494 | [
"Sc",
"Cd"
] | [
21,
21,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8341037631034851,
0.668207585811615,
0.25
],
[
0.1658962219953537,
0.8341037631034851,
0.75
],
[
0.668207585811615,
0.8341037631034851,
... | {
"a": 6.354166030883789,
"b": 6.354166030883789,
"c": 4.84749698638916,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScCd3 | hard_negative | false | null | 0 | 0 | -0.234707 | true | [
"metallic"
] | null |
mp-30498 | [
"Cd",
"Tb"
] | [
65,
65,
48,
48,
48,
48,
48,
48
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6755499839782715,
0.8377749919891357,
0.25
],
[
0.8377749919891357,
0.6755499839782715,
0.75
],
[
0.8377749919891357,
0.16222499310970306,
... | {
"a": 6.667903900146484,
"b": 6.667903900146484,
"c": 4.995282173156738,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TbCd3 | hard_negative | false | null | 0 | 0.003049 | -0.249848 | true | [
"metallic"
] | null |
mp-30577 | [
"K",
"Cs"
] | [
55,
55,
55,
55,
19,
19,
19,
19,
19,
19,
19,
19
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4386409521102905
],
[
0.6666666865348816,
0.3333333432674408,
0.9386409521102905
],
[
0.6666666865348816,
0.3333333432674408,
0.5613590478897095
],
[
0.3333333432674408,
0.6666666865348816,
0.06135905906558037
... | {
"a": 9.11240005493164,
"b": 9.11240005493164,
"c": 15.453968048095703,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | CsK2 | hard_negative | false | null | 0 | 0.009691 | 0.009691 | true | [
"metallic"
] | null |
mp-30602 | [
"Mg",
"Dy"
] | [
66,
66,
66,
66,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.4359046220779419
],
[
0.6666666865348816,
0.3333333432674408,
0.9359046220779419
],
[
0.6666666865348816,
0.3333333432674408,
0.5640953779220581
],
[
0.3333333432674408,
0.6666666865348816,
0.0640953779220581
]... | {
"a": 6.023042678833008,
"b": 6.023042678833008,
"c": 9.794772148132324,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | DyMg2 | hard_negative | false | null | 0 | 0.01407 | -0.038222 | true | [
"metallic"
] | null |
mp-30607 | [
"Mg",
"Er"
] | [
68,
68,
68,
68,
12,
12,
12,
12,
12,
12,
12,
12
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.43444207310676575
],
[
0.6666666865348816,
0.3333333432674408,
0.9344421029090881
],
[
0.6666666865348816,
0.3333333432674408,
0.5655578970909119
],
[
0.3333333432674408,
0.6666666865348816,
0.06555791944265366
... | {
"a": 5.986408233642578,
"b": 5.986408233642578,
"c": 9.742103576660156,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ErMg2 | hard_negative | false | null | 0 | 0.006405 | -0.032926 | true | [
"metallic"
] | null |
mp-30608 | [
"Ni",
"Er"
] | [
68,
68,
68,
68,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 38 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.8346070051193237,
0.6692140102386475,
0.021477000787854195
],
[
0.33078598976135254,
0.16539... | {
"a": 8.248181343078613,
"b": 8.248181343078613,
"c": 7.993836879730225,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Er2Ni17 | hard_negative | false | null | 0 | 0.004864 | -0.207629 | true | [
"metallic"
] | null |
mp-30625 | [
"Dy",
"Tl"
] | [
66,
66,
66,
66,
81,
81
] | 6 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75... | {
"a": 5.369955062866211,
"b": 5.369955062866211,
"c": 6.68059778213501,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Dy2Tl | hard_negative | false | null | 0 | 0.012201 | -0.380638 | true | [
"metallic"
] | null |
mp-30630 | [
"Eu",
"Tl"
] | [
63,
63,
81,
81,
81,
81
] | 6 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.452659010887146
],
[
0.6666666865348816,
0.3333333432674408,
0.952659010887146
],
[
0.6666666865348816,
0.3333333432674408,
0.547340989112854
],
[
0.3333333... | {
"a": 5.093484401702881,
"b": 5.093484401702881,
"c": 8.040550231933594,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | EuTl2 | hard_negative | false | null | 0 | 0 | -0.440636 | true | [
"metallic"
] | null |
mp-30639 | [
"Fe",
"Th"
] | [
90,
90,
90,
90,
90,
90,
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 36 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.52742600440979
],
[
0.3333333432674408,
0.6666666865348816,
0.02742600068449974
],
[
0.3333333432674408,
0.6666666865348816,
0.47257399559020996
],
[
0.6666666865348816,
0.3333333432674408,
0.97257399559021
],
... | {
"a": 5.122795581817627,
"b": 5.122795581817627,
"c": 24.770029067993164,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Th2Fe7 | hard_negative | false | null | 0 | 0 | -0.062679 | true | [
"metallic"
] | null |
mp-30640 | [
"Fe",
"Tm"
] | [
69,
69,
69,
69,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] | 38 | 2 | [
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.6068120002746582
],
[
0.3333333432674408,
0.66666668... | {
"a": 8.404594421386719,
"b": 8.404594421386719,
"c": 8.257652282714844,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Tm2Fe17 | hard_negative | false | null | 0 | 0.02512 | -0.022273 | true | [
"metallic"
] | null |
mp-30671 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
31,
31
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25... | {
"a": 4.505298137664795,
"b": 4.505298137664795,
"c": 5.450793743133545,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti2Ga | hard_negative | false | null | 0 | 0 | -0.402784 | true | [
"metallic"
] | null |
mp-30672 | [
"Ti",
"Ga"
] | [
22,
22,
22,
22,
22,
22,
31,
31
] | 8 | 2 | [
[
0.17059741914272308,
0.34119483828544617,
0.75
],
[
0.8294025659561157,
0.17059741914272308,
0.25
],
[
0.8294025659561157,
0.6588051915168762,
0.25
],
[
0.17059741914272308,
0.8294025659561157,
0.75
],
[
0.6588051915168762,
0.8294025659561157... | {
"a": 5.686868667602539,
"b": 5.686868667602539,
"c": 4.618931293487549,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ti3Ga | hard_negative | false | null | 0 | 0 | -0.321385 | true | [
"metallic"
] | null |
mp-30696 | [
"Cu",
"Cd"
] | [
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
29,
29,
29,
29,
29,
29,
29,
29
] | 28 | 2 | [
[
0.20405249297618866,
0.4081049859523773,
0.9585705995559692
],
[
0.7959474921226501,
0.20405249297618866,
0.4585706293582916
],
[
0.4081049859523773,
0.20405249297618866,
0.4585706293582916
],
[
0.5918949842453003,
0.7959474921226501,
0.9585705995559692
... | {
"a": 8.171547889709473,
"b": 8.171547889709473,
"c": 8.852992057800293,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Cd5Cu2 | hard_negative | false | null | 0 | 0.024077 | 0.024077 | true | [
"metallic"
] | null |
mp-30722 | [
"Sc",
"Hg"
] | [
21,
21,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6614027619361877,
0.8307014107704163,
0.75
],
[
0.33859720826148987,
0.16929860413074493,
0.25
],
[
0.8307014107704163,
0.16929860413074493,... | {
"a": 6.429788589477539,
"b": 6.429788589477539,
"c": 4.834714889526367,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ScHg3 | hard_negative | false | null | 0 | 0 | -0.257582 | true | [
"metallic"
] | null |
mp-30724 | [
"Hg",
"Th"
] | [
90,
90,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8386984467506409,
0.677396833896637,
0.25
],
[
0.16130158305168152,
0.8386984467506409,
0.75
],
[
0.677396833896637,
0.8386984467506409,
... | {
"a": 6.815291404724121,
"b": 6.815291404724121,
"c": 4.965959072113037,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | ThHg3 | hard_negative | false | null | 0 | 0 | -0.301461 | true | [
"metallic"
] | null |
mp-30726 | [
"Y",
"Hg"
] | [
39,
39,
80,
80,
80,
80,
80,
80
] | 8 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6696376204490662,
0.8348187804222107,
0.75
],
[
0.33036237955093384,
0.16518118977546692,
0.25
],
[
0.8348187804222107,
0.16518118977546692,... | {
"a": 6.6199235916137695,
"b": 6.6199235916137695,
"c": 4.95328950881958,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | YHg3 | hard_negative | false | null | 0 | 0 | -0.40952 | true | [
"metallic"
] | null |
mp-30739 | [
"Mg",
"Ir"
] | [
12,
12,
12,
12,
12,
12,
77,
77
] | 8 | 2 | [
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.5780919194221497
],
[
0.6666666865348816,
0.3333333432674408,
0.07809189707040787
],
[
0.6666666865348816,
0.3333333432674408,
0.42190811038017273
],
[
0.33... | {
"a": 4.542967796325684,
"b": 4.542967796325684,
"c": 8.181658744812012,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg3Ir | hard_negative | false | null | 0 | 0.014464 | -0.306952 | true | [
"metallic"
] | null |
mp-30745 | [
"W",
"Ir"
] | [
77,
77,
77,
77,
77,
77,
74,
74
] | 8 | 2 | [
[
0.6675485968589783,
0.8337742686271667,
0.75
],
[
0.33245140314102173,
0.16622570157051086,
0.25
],
[
0.8337742686271667,
0.16622570157051086,
0.25
],
[
0.16622570157051086,
0.33245140314102173,
0.75
],
[
0.16622570157051086,
0.83377426862716... | {
"a": 5.515172958374023,
"b": 5.515172958374023,
"c": 4.409167766571045,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Ir3W | hard_negative | false | null | 0 | 0 | -0.370777 | true | [
"metallic"
] | null |
mp-30752 | [
"Mg",
"La"
] | [
57,
57,
57,
57,
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
] | 38 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.16252747178077698,
0.8374725580215454,
0.5216289758682251
],
[
0.16252747178077698,
0.325054... | {
"a": 10.311768531799316,
"b": 10.311768531799316,
"c": 10.152505874633789,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | La2Mg17 | hard_negative | false | null | 0 | 0.011951 | -0.034312 | true | [
"metallic"
] | null |
mp-30778 | [
"Mg",
"Rh"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
45,
45,
45,
45,
45,
45,
45,
45
] | 28 | 2 | [
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.4597170054912567,
0.9194340109825134,
0.25
],
[
0.5402829647064209,
0.4597170054912567,
0.75
],
[
0.9194340109825134,
0.4597170054912567,
0.75
],
[
0.08056595921516418,
0.5402829647064209,
0.2... | {
"a": 8.514841079711914,
"b": 8.514841079711914,
"c": 8.038477897644043,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Mg5Rh2 | hard_negative | false | null | 0 | 0 | -0.360986 | true | [
"metallic"
] | null |
mp-30783 | [
"Mg",
"Sr"
] | [
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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,
... | 94 | 2 | [
[
0.04552999883890152,
0.5227649807929993,
0.75
],
[
0.5227649807929993,
0.04552999883890152,
0.25
],
[
0.5227649807929993,
0.47723498940467834,
0.25
],
[
0.47723498940467834,
0.5227649807929993,
0.75
],
[
0.47723498940467834,
0.954469978809356... | {
"a": 10.51816463470459,
"b": 10.51816463470459,
"c": 27.90024757385254,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | Sr9Mg38 | hard_negative | false | null | 0 | 0.005855 | -0.059604 | true | [
"metallic"
] | null |
mp-30786 | [
"Mn",
"Tm"
] | [
69,
69,
69,
69,
25,
25,
25,
25,
25,
25,
25,
25
] | 12 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.059400878846645355
],
[
0.6666666865348816,
0.3333333432674408,
0.5594008564949036
],
[
0.6666666865348816,
0.3333333432674408,
0.9405991435050964
],
[
0.3333333432674408,
0.6666666865348816,
0.44059911370277405
... | {
"a": 5.608049392700195,
"b": 5.608049392700195,
"c": 8.723953247070312,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | TmMn2 | hard_negative | false | null | 0 | 0.033991 | 0.016959 | true | [
"metallic"
] | null |
mp-30787 | [
"Mo",
"Rh"
] | [
42,
42,
45,
45,
45,
45,
45,
45
] | 8 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.8334450125694275,
0.6668899655342102,
0.25
],
[
0.1665550023317337,
0.8334450125694275,
0.75
],
[
0.6668899655342102,
0.8334450125694275,
... | {
"a": 5.466477394104004,
"b": 5.466477394104004,
"c": 4.345778465270996,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | MoRh3 | hard_negative | false | null | 0 | 0 | -0.260839 | true | [
"metallic"
] | null |
mp-30798 | [
"Zn",
"Nb"
] | [
41,
41,
41,
41,
41,
41,
41,
41,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 24 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.6568475365638733
],
[
0.6666666865348816,
0.3333333432674408,
0.1568475067615509
],
[
0.6666666865348816,
0.3333333432674408,
0.3431524932384491
],
[
0.3333333432674408,
0.6666666865348816,
0.8431524634361267
]... | {
"a": 5.02844762802124,
"b": 5.02844762802124,
"c": 16.260194778442383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 194 | NbZn2 | hard_negative | false | null | 0 | 0 | -0.161792 | true | [
"metallic"
] | null |
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