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-1102379 | [
"Se",
"Re"
] | [
75,
75,
75,
75,
34,
34,
34,
34,
34,
34,
34,
34
] | 12 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.7490990161895752
],
[
0.6666666865348816,
0.3333333432674408,
0.2509010136127472
],
[
0.3333333432674408,
... | {
"a": 3.472088575363159,
"b": 3.472088575363159,
"c": 25.92391586303711,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ReSe2 | hard_negative | false | null | 0 | 0.300661 | -0.162505 | true | [
"metallic"
] | null |
mp-1104403 | [
"C",
"N"
] | [
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | 14 | 2 | [
[
0.7861746549606323,
0.21382533013820648,
0
],
[
0.42765066027641296,
0.21382533013820648,
0
],
[
0.7861746549606323,
0.5723493099212646,
0
],
[
0.7740506529808044,
0.8870253562927246,
0
],
[
0.11297466605901718,
0.22594933211803436,
0
]... | {
"a": 7.1416497230529785,
"b": 7.1416497230529785,
"c": 3.6194169521331787,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | C3N4 | general_inorganic | false | null | 0.8366 | 0.111792 | 0.111792 | false | null | null |
mp-11807 | [
"Li",
"Pt"
] | [
3,
78
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.746276617050171,
"b": 2.746276617050171,
"c": 4.170464992523193,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiPt | hard_negative | true | 1 | 0 | 0 | -0.654899 | true | [
"li",
"metallic"
] | null |
mp-1183040 | [
"Se",
"Zr"
] | [
40,
34
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
]
] | {
"a": 3.577589750289917,
"b": 3.577589750289917,
"c": 3.6287713050842285,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ZrSe | hard_negative | false | null | 0 | 0 | -1.557152 | true | [
"metallic"
] | null |
mp-1183049 | [
"La",
"Ac"
] | [
89,
57
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.990618944168091,
"b": 3.990618944168091,
"c": 6.1414008140563965,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AcLa | hard_negative | false | null | 0 | 0.032033 | 0.032033 | true | [
"metallic"
] | null |
mp-1183157 | [
"Ac",
"Th"
] | [
89,
90
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.742238998413086,
"b": 3.742238998413086,
"c": 6.189602851867676,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AcTh | hard_negative | false | null | 0 | 0.167876 | 0.167876 | true | [
"metallic"
] | null |
mp-1183209 | [
"Ag",
"Pt"
] | [
47,
78
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.7830467224121094,
"b": 2.7830467224121094,
"c": 4.795106887817383,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgPt | hard_negative | false | null | 0 | 0 | -0.082393 | true | [
"metallic"
] | null |
mp-1183222 | [
"Pd",
"Ag"
] | [
47,
46
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.8140809535980225,
"b": 2.8140809535980225,
"c": 4.678990840911865,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgPd | hard_negative | false | null | 0 | 0.006956 | -0.065638 | true | [
"metallic"
] | null |
mp-1183227 | [
"Ag",
"Au"
] | [
47,
79
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.935166597366333,
"b": 2.935166597366333,
"c": 4.696905136108398,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgAu | hard_negative | false | null | 0 | 0.016449 | -0.04685 | true | [
"metallic"
] | null |
mp-1183229 | [
"Ag",
"Ir"
] | [
47,
77
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.75734543800354,
"b": 2.75734543800354,
"c": 4.893009185791016,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgIr | hard_negative | false | null | 0 | 0.356744 | 0.356744 | true | [
"metallic"
] | null |
mp-1183233 | [
"Rh",
"Ag"
] | [
47,
45
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.777588129043579,
"b": 2.777588129043579,
"c": 4.8086018562316895,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AgRh | hard_negative | false | null | 0 | 0.263305 | 0.263305 | true | [
"metallic"
] | null |
mp-1183252 | [
"B",
"Ir"
] | [
5,
77
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.0421080589294434,
"b": 3.0421080589294434,
"c": 2.702972412109375,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BIr | hard_negative | false | null | 0 | 0 | -0.215047 | true | [
"metallic"
] | null |
mp-1183293 | [
"Ba",
"Pm"
] | [
56,
61
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.967510938644409,
"b": 3.967510938644409,
"c": 6.5226240158081055,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaPm | hard_negative | false | null | 0 | 0.248259 | 0.248259 | true | [
"metallic"
] | null |
mp-1183294 | [
"Ba",
"Dy"
] | [
56,
66
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.880547523498535,
"b": 3.880547523498535,
"c": 6.480506896972656,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaDy | hard_negative | false | null | 0 | 0.319307 | 0.319307 | true | [
"metallic"
] | null |
mp-1183297 | [
"Ba",
"Pr"
] | [
56,
59
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 4.0037617683410645,
"b": 4.0037617683410645,
"c": 6.579148292541504,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaPr | hard_negative | false | null | 0 | 0.221195 | 0.221195 | true | [
"metallic"
] | null |
mp-1183384 | [
"Ba",
"Tb"
] | [
56,
65
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.89192271232605,
"b": 3.89192271232605,
"c": 6.479211807250977,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaTb | hard_negative | false | null | 0 | 0.303158 | 0.303158 | true | [
"metallic"
] | null |
mp-1183396 | [
"Ba",
"Th"
] | [
56,
90
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.7757856845855713,
"b": 3.7757856845855713,
"c": 6.509805202484131,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaTh | hard_negative | false | null | 0 | 0.443822 | 0.443822 | true | [
"metallic"
] | null |
mp-1183444 | [
"Ca",
"Br"
] | [
20,
35
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.917022466659546,
"b": 3.917022466659546,
"c": 4.341033935546875,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaBr | hard_negative | false | null | 0 | 0.249596 | -1.552206 | true | [
"halide",
"metallic"
] | null |
mp-1183572 | [
"Ca",
"I"
] | [
20,
53
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.146820545196533,
"b": 4.146820545196533,
"c": 4.576229095458984,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaI | hard_negative | false | null | 0 | 0.230406 | -1.190402 | true | [
"halide",
"metallic"
] | null |
mp-1183602 | [
"Ca",
"La"
] | [
20,
57
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.7769596576690674,
"b": 3.7769596576690674,
"c": 6.29996395111084,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaLa | hard_negative | false | null | 0 | 0.075664 | 0.075664 | true | [
"metallic"
] | null |
mp-1183669 | [
"Cd",
"In"
] | [
48,
49
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.1401147842407227,
"b": 3.1401147842407227,
"c": 5.771848201751709,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CdIn | hard_negative | false | null | 0 | 0.059353 | 0.059353 | true | [
"metallic"
] | null |
mp-1183691 | [
"N",
"Cr"
] | [
24,
7
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 2.671785593032837,
"b": 2.671785593032837,
"c": 2.5789430141448975,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CrN | hard_negative | false | null | 0 | 0.244394 | -0.504793 | true | [
"metallic"
] | null |
mp-1183726 | [
"Cd",
"Sn"
] | [
48,
50
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.2682509422302246,
"b": 3.2682509422302246,
"c": 5.43798828125,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CdSn | hard_negative | false | null | 0 | 0.168229 | 0.168229 | true | [
"metallic"
] | null |
mp-1183835 | [
"Dy",
"Pa"
] | [
66,
91
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.3034825325012207,
"b": 3.3034825325012207,
"c": 5.781411170959473,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | DyPa | hard_negative | false | null | 0 | 0.194081 | 0.194081 | true | [
"metallic"
] | null |
mp-1183921 | [
"Eu",
"Er"
] | [
63,
68
] | 2 | 2 | [
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] | {
"a": 3.660099506378174,
"b": 3.660099506378174,
"c": 6.054025173187256,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | EuEr | hard_negative | false | null | 0 | 0.101074 | 0.101074 | true | [
"metallic"
] | null |
mp-1183937 | [
"Cs",
"Ho"
] | [
55,
67
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.7722556591033936,
"b": 3.7722556591033936,
"c": 7.5566229820251465,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsHo | hard_negative | false | null | 0 | 0.756247 | 0.756247 | true | [
"metallic"
] | null |
mp-1183965 | [
"Cs",
"Eu"
] | [
55,
63
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 4.464419841766357,
"b": 4.464419841766357,
"c": 8.008630752563477,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CsEu | hard_negative | false | null | 0 | 0.299267 | 0.299267 | true | [
"metallic"
] | null |
mp-1184069 | [
"Ni",
"Cu"
] | [
29,
28
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 2.471564292907715,
"b": 2.471564292907715,
"c": 4.099973678588867,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CuNi | hard_negative | false | null | 0 | 0.059684 | 0.059684 | true | [
"metallic"
] | null |
mp-1184123 | [
"Zr",
"Dy"
] | [
66,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.398087501525879,
"b": 3.398087501525879,
"c": 5.418688774108887,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | DyZr | hard_negative | false | null | 0 | 0.104326 | 0.104326 | true | [
"metallic"
] | null |
mp-1184231 | [
"Mg",
"Ac"
] | [
89,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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
],
[
0.6002903580665588,
0.2005806863307953,
0
],
[
0.40224674344062805,
0.20112337172031403,
0
],
[
0.7988766431808472,
0.20112337172031403,
0
],
[
0.20740027725696564,
0.21161067485809326,
0
],
[
0.004210399929434061,
... | {
"a": 16.046611785888672,
"b": 16.046611785888672,
"c": 15.668224334716797,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | AcMg149 | general_inorganic | false | null | 0.2168 | 0.011412 | 0.009979 | false | null | null |
mp-1184297 | [
"Mg",
"Er"
] | [
68,
12,
12,
12,
12,
12
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0,
0,
0.6773489713668823
],
[
0.6666666865348816,
0.3333333432674408,
0.8386489748954773
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.16135099530220032
],
[
0,
0,... | {
"a": 3.2572035789489746,
"b": 3.2572035789489746,
"c": 15.993471145629883,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ErMg5 | hard_negative | false | null | 0 | 0.080079 | 0.058032 | true | [
"metallic"
] | null |
mp-1184337 | [
"Mg",
"Ba"
] | [
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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
],
[
0.6003991365432739,
0.20079830288887024,
0
],
[
0.7988376021385193,
0.20116238296031952,
0
],
[
0.40232476592063904,
0.20116238296031952,
0
],
[
0.20916035771369934,
0.21279701590538025,
0
],
[
0.0036366600543260574,
... | {
"a": 16.056612014770508,
"b": 16.056612014770508,
"c": 15.684439659118652,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | BaMg149 | general_inorganic | false | null | 0.3622 | 0.01313 | 0.011256 | false | null | null |
mp-1184350 | [
"Er",
"U"
] | [
68,
92
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.2036447525024414,
"b": 3.2036447525024414,
"c": 5.7249979972839355,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | ErU | hard_negative | false | null | 0 | 0.42901 | 0.42901 | true | [
"metallic"
] | null |
mp-1184449 | [
"Mg",
"Ca"
] | [
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
... | 150 | 2 | [
[
0,
0,
0
],
[
0.6000749468803406,
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0
],
[
0.4016743302345276,
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0
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[
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0
],
[
0.0016242567216977477,
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0
],
[
0.2046646624803543,
0... | {
"a": 15.890371322631836,
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"c": 15.470494270324707,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | CaMg149 | hard_negative | false | null | 0 | 0.010838 | 0.008488 | true | [
"metallic"
] | null |
mp-1184509 | [
"Te",
"Gd"
] | [
64,
52
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
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0
]
] | {
"a": 4.141548156738281,
"b": 4.141548156738281,
"c": 4.105243682861328,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | GdTe | hard_negative | false | null | 0 | 0 | -1.601623 | true | [
"metallic"
] | null |
mp-1184537 | [
"Mg",
"Dy"
] | [
66,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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12,
12,
12,
12,
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12,
12,
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12,
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... | 150 | 2 | [
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[
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0
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[
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0
],
[
0.20204980671405792,
... | {
"a": 16.01173973083496,
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"c": 15.641413688659668,
"alpha": 90,
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"gamma": 120
} | 187 | DyMg149 | general_inorganic | false | null | 0.2636 | 0.005731 | 0.004425 | false | null | null |
mp-1184549 | [
"Hf",
"Tl"
] | [
72,
81
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
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0
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] | {
"a": 3.231572389602661,
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"c": 5.193432807922363,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HfTl | hard_negative | false | null | 0 | 0.134907 | 0.111812 | true | [
"metallic"
] | null |
mp-1184763 | [
"Zr",
"Gd"
] | [
64,
40
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 3.3939075469970703,
"b": 3.3939075469970703,
"c": 5.446174144744873,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | GdZr | hard_negative | false | null | 0 | 0.117716 | 0.117716 | true | [
"metallic"
] | null |
mp-1184885 | [
"Zr",
"Ho"
] | [
67,
40
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.4055120944976807,
"b": 3.4055120944976807,
"c": 5.360745906829834,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HoZr | hard_negative | false | null | 0 | 0.08993 | 0.08993 | true | [
"metallic"
] | null |
mp-1184927 | [
"Ho",
"Np"
] | [
67,
93
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 3.2948358058929443,
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"c": 5.81447696685791,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | HoNp | hard_negative | false | null | 0 | 0.887393 | 0.887393 | true | [
"metallic"
] | null |
mp-1185036 | [
"K",
"Nd"
] | [
19,
60
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
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[
0,
0,
0
]
] | {
"a": 3.723005533218384,
"b": 3.723005533218384,
"c": 7.246039867401123,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KNd | hard_negative | false | null | 0 | 0.438823 | 0.438823 | true | [
"metallic"
] | null |
mp-1185049 | [
"K",
"Pm"
] | [
19,
61
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] | {
"a": 3.7100536823272705,
"b": 3.7100536823272705,
"c": 7.238882064819336,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KPm | hard_negative | false | null | 0 | 0.456299 | 0.456299 | true | [
"metallic"
] | null |
mp-1185056 | [
"K",
"Sm"
] | [
19,
62
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 3.6844120025634766,
"b": 3.6844120025634766,
"c": 7.173445224761963,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KSm | hard_negative | false | null | 0 | 0.469137 | 0.469137 | true | [
"metallic"
] | null |
mp-1185083 | [
"K",
"Y"
] | [
19,
39
] | 2 | 2 | [
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0
]
] | {
"a": 3.669884204864502,
"b": 3.669884204864502,
"c": 7.167265892028809,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KY | hard_negative | false | null | 0 | 0.499549 | 0.499549 | true | [
"metallic"
] | null |
mp-1185153 | [
"K",
"Pt"
] | [
19,
78
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 3.000847339630127,
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"c": 5.345578193664551,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | KPt | hard_negative | false | null | 0 | 0.273504 | 0.250319 | true | [
"metallic"
] | null |
mp-1185249 | [
"Li",
"U"
] | [
3,
92
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 2.84556245803833,
"b": 2.84556245803833,
"c": 5.626598834991455,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiU | hard_negative | true | 1 | 0 | 0.34036 | 0.34036 | true | [
"li",
"metallic"
] | null |
mp-1185250 | [
"Mg",
"Er"
] | [
68,
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... | 150 | 2 | [
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0
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[
0.0026292800903320312,
... | {
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"alpha": 90,
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"gamma": 120
} | 187 | ErMg149 | general_inorganic | false | null | 0.2856 | 0.005109 | 0.004227 | false | null | null |
mp-1185271 | [
"Li",
"Pa"
] | [
3,
91
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
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0
]
] | {
"a": 3.0379669666290283,
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"c": 5.675084590911865,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LiPa | hard_negative | true | 1 | 0 | 0.279126 | 0.279126 | true | [
"li",
"metallic"
] | null |
mp-1185299 | [
"Mg",
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] | [
63,
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... | 150 | 2 | [
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[
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0
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[
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... | {
"a": 15.992431640625,
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"c": 15.667740821838379,
"alpha": 90,
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"gamma": 120
} | 187 | EuMg149 | hard_negative | false | null | 0.023 | 0.007279 | 0.005561 | false | null | null |
mp-1185402 | [
"Li",
"Mn"
] | [
3,
25
] | 2 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
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[
0.3333333432674408,
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0
]
] | {
"a": 2.547811985015869,
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"c": 4.65582275390625,
"alpha": 90,
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"gamma": 120
} | 187 | LiMn | hard_negative | true | 1 | 0 | 0.376647 | 0.376647 | true | [
"li",
"metallic"
] | null |
mp-1185504 | [
"Te",
"Lu"
] | [
71,
52
] | 2 | 2 | [
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] | {
"a": 4.00517463684082,
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"c": 3.9682958126068115,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | LuTe | hard_negative | false | null | 0 | 0 | -1.340312 | true | [
"metallic"
] | null |
mp-1185513 | [
"Mg",
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] | [
72,
12,
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... | 150 | 2 | [
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0
],
[
0.001306809950619936,
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0
],
[
0.5997721552848816... | {
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"alpha": 90,
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"gamma": 120
} | 187 | HfMg149 | general_inorganic | false | null | 0.1369 | 0.010514 | 0.010514 | false | null | null |
mp-1185534 | [
"Mg",
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] | [
67,
12,
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... | 150 | 2 | [
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[
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[
0.06794901937246323,
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0
],
[
0.6693641543388367,
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0
],
... | {
"a": 16.02507209777832,
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"alpha": 90,
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"gamma": 120
} | 187 | HoMg149 | general_inorganic | false | null | 0.2799 | 0.005417 | 0.004386 | false | null | null |
mp-1185549 | [
"Mg",
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] | [
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... | 150 | 2 | [
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[
0.7995842099189758,
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],
[
0.6004597544670105,
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0... | {
"a": 15.907907485961914,
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"c": 15.604007720947266,
"alpha": 90,
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"gamma": 120
} | 187 | Mg149Br | hard_negative | false | null | 0.0021 | 0.018897 | 0.00036 | false | [
"halide"
] | null |
mp-1185555 | [
"Mg",
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] | [
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... | 150 | 2 | [
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[
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0
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[
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0
],
[
0.9982196688652039,
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... | {
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"alpha": 90,
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"gamma": 120
} | 187 | Mg149Ru | hard_negative | false | null | 0.0654 | 0.00822 | 0.006134 | false | null | null |
mp-1185556 | [
"H",
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] | [
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... | 150 | 2 | [
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0
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[
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],
[
0.9992130994796753,
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0
],
[
0.3990722596645355,
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... | {
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"alpha": 90,
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"gamma": 120
} | 187 | Mg149H | hard_negative | false | null | 0 | 0.017919 | 0.015092 | true | [
"metallic"
] | null |
mp-1185557 | [
"Mg",
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] | [
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... | 150 | 2 | [
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0
],
[
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],
... | {
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"alpha": 90,
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} | 187 | Mg149Bi | general_inorganic | false | null | 0.2936 | 0.005513 | 0.002535 | false | null | null |
mp-1185562 | [
"Cs",
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] | [
55,
64
] | 2 | 2 | [
[
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0,
0.5
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[
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} | 187 | CsGd | hard_negative | false | null | 0 | 0.631922 | 0.631922 | true | [
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mp-1185565 | [
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} | 187 | Mg149Mo | general_inorganic | false | null | 0.1504 | 0.015991 | 0.015991 | false | null | null |
mp-1185567 | [
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} | 187 | CsCe | hard_negative | false | null | 0 | 0.836977 | 0.836977 | true | [
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mp-1185568 | [
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} | 187 | Mg149Pt | hard_negative | false | null | 0.018 | 0.00812 | -0.00686 | false | null | null |
mp-1185570 | [
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} | 187 | Mg149Pb | general_inorganic | false | null | 0.383 | 0.001795 | 0.001068 | false | null | null |
mp-1185573 | [
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... | 150 | 2 | [
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} | 187 | Mg149Au | general_inorganic | false | null | 0.5613 | 0.006376 | -0.004093 | false | null | null |
mp-1185578 | [
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} | 187 | Mg149S | hard_negative | false | null | 0 | 0.020655 | -0.001504 | true | [
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mp-1185579 | [
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} | 187 | Mg149Hg | general_inorganic | false | null | 0.5682 | 0.002841 | -0.00068 | false | null | null |
mp-1185580 | [
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} | 187 | Mg149Pd | hard_negative | false | null | 0.0141 | 0.006379 | -0.004254 | false | null | null |
mp-1185581 | [
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} | 187 | Mg149Cd | hard_negative | false | null | 0 | 0.002508 | 0.001151 | true | [
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mp-1185582 | [
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} | 187 | Mg149Rh | hard_negative | false | null | 0.0442 | 0.008089 | -0.001472 | false | null | null |
mp-1185583 | [
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} | 187 | Mg149Re | general_inorganic | false | null | 0.1108 | 0.015689 | 0.015689 | false | null | null |
mp-1185584 | [
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... | 150 | 2 | [
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} | 187 | Mg149Cl | hard_negative | false | null | 0 | 0.019864 | -0.002691 | true | [
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mp-1185585 | [
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} | 187 | Mg149Cr | hard_negative | false | null | 0.0245 | 0.010655 | 0.010655 | false | null | null |
mp-1185586 | [
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... | 150 | 2 | [
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} | 187 | Mg149Be | general_inorganic | false | null | 0.5261 | 0.011579 | 0.011579 | false | null | null |
mp-1185589 | [
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... | 150 | 2 | [
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[... | {
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} | 187 | Mg149Nb | general_inorganic | false | null | 0.1185 | 0.013537 | 0.013537 | false | null | null |
mp-1185590 | [
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... | 150 | 2 | [
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} | 187 | Mg149I | hard_negative | false | null | 0.0025 | 0.018919 | 0.005881 | false | [
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mp-1185591 | [
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... | 150 | 2 | [
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} | 187 | Mg149Ag | general_inorganic | false | null | 0.5665 | 0.004165 | 0.001092 | false | null | null |
mp-1185592 | [
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} | 187 | Mg149Fe | hard_negative | false | null | 0.0779 | 0.015587 | 0.015587 | false | null | null |
mp-1185593 | [
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} | 187 | Mg149P | hard_negative | false | null | 0.0003 | 0.016018 | 0.005223 | false | null | null |
mp-1185594 | [
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} | 187 | Mg149In | general_inorganic | false | null | 0.5296 | 0.002013 | 0.000033 | false | null | null |
mp-1185595 | [
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} | 187 | LuMg149 | general_inorganic | false | null | 0.3255 | 0.004377 | 0.003969 | false | null | null |
mp-1185596 | [
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} | 187 | Mg149Al | general_inorganic | false | null | 0.5011 | 0.002905 | 0.002754 | false | null | null |
mp-1185597 | [
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} | 187 | Mg149Ga | general_inorganic | false | null | 0.4779 | 0.003427 | 0.000926 | false | null | null |
mp-1185599 | [
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} | 187 | Mg149Ni | hard_negative | false | null | 0.0151 | 0.008655 | 0.005594 | false | null | null |
mp-1185627 | [
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} | 187 | Mg149Mn | general_inorganic | false | null | 0.1095 | 0.018153 | 0.018153 | false | null | null |
mp-1185628 | [
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} | 187 | Mg149Sb | general_inorganic | false | null | 0.2668 | 0.00721 | 0.000074 | false | null | null |
mp-1185631 | [
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} | 187 | Mg149Sc | general_inorganic | false | null | 0.2496 | 0.00423 | 0.00379 | false | null | null |
mp-1185632 | [
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} | 187 | Mg149Se | general_inorganic | false | null | 0.1711 | 0.016726 | -0.002932 | false | null | null |
mp-1185634 | [
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} | 187 | Mg149Si | general_inorganic | false | null | 0.3404 | 0.008034 | 0.005862 | false | null | null |
mp-1185635 | [
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... | 150 | 2 | [
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} | 187 | Mg149Tl | general_inorganic | false | null | 0.4888 | 0.001808 | 0.001435 | false | null | null |
mp-1185636 | [
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} | 187 | Mg149Tc | hard_negative | false | null | 0.0973 | 0.011314 | 0.011314 | false | null | null |
mp-1185637 | [
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} | 187 | Mg149Sn | general_inorganic | false | null | 0.4181 | 0.002876 | -0.000466 | false | null | null |
mp-1185638 | [
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12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.797283947467804,
0.001481840037740767,
0
],
[
0.20419791340827942,
0.001481840037740767,
0
],
[
0.4004611074924469,
0.20023055374622345,
0
],
[
0.7997694611549377,
0.20023055374622345,
0
],
[
0.6003127098083496,
0.2006254345178604,
0
... | {
"a": 15.904766082763672,
"b": 15.904766082763672,
"c": 15.573246955871582,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149Te | general_inorganic | false | null | 0.1529 | 0.013478 | -0.00081 | false | null | null |
mp-1185639 | [
"Mg",
"Ti"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.26834648847579956,
0.3335331976413727,
0
],
[
0.06518668681383133,
0.3335331976413727,
0
],
[
0.6670723557472229,
0.5297515392303467,
0
],
[
0.8626791834831238,
0.5297515392303467,
0
],
[
0.26644542813301086,
0.5328908562660217,
0
],
... | {
"a": 15.904491424560547,
"b": 15.904491424560547,
"c": 15.583817481994629,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149Ti | general_inorganic | false | null | 0.2003 | 0.00961 | 0.00961 | false | null | null |
mp-1185640 | [
"Mg",
"Ta"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.8055275678634644,
0.999952495098114,
0
],
[
0.19442492723464966,
0.999952495098114,
0
],
[
0.3979744613170624,
0.00036546000046655536,
0
],
[
0.6023910045623779,
0.00036546000046655536,
0
],
[
0.000047479999921051785,
0.19447241723537445,
... | {
"a": 15.940871238708496,
"b": 15.940871238708496,
"c": 15.623785018920898,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149Ta | general_inorganic | false | null | 0.1461 | 0.016626 | 0.016626 | false | null | null |
mp-1185641 | [
"Mg",
"V"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.9349337816238403,
0.6668497323989868,
0
],
[
0.7319159507751465,
0.6668497323989868,
0
],
[
0.13799096643924713,
0.6669748425483704,
0
],
[
0.5289838910102844,
0.6669748425483704,
0
],
[
0.5289838910102844,
0.8620090484619141,
0
],
... | {
"a": 15.911035537719727,
"b": 15.911035537719727,
"c": 15.591567993164062,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149V | hard_negative | false | null | 0.0807 | 0.011511 | 0.011511 | false | null | null |
mp-1185642 | [
"Mg",
"Zn"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.19706757366657257,
0.000952520000282675,
0
],
[
0.8038849234580994,
0.000952520000282675,
0
],
[
0.19706757366657257,
0.19611506164073944,
0
],
[
0.9990474581718445,
0.19611506164073944,
0
],
[
0.399044394493103,
0.1995221972465515,
0
... | {
"a": 15.961509704589844,
"b": 15.961509704589844,
"c": 15.631200790405273,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149Zn | general_inorganic | false | null | 0.578 | 0.003682 | 0.002266 | false | null | null |
mp-1185655 | [
"Mg",
"Zr"
] | [
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
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 | [
[
0.6014050245285034,
0.00014375000318977982,
0
],
[
0.3987387418746948,
0.00014375000318977982,
0
],
[
0.19729763269424438,
0.19882558286190033,
0
],
[
0.0015279400395229459,
0.19882558286190033,
0
],
[
0.5997901558876038,
0.1995803266763687,
... | {
"a": 15.919815063476562,
"b": 15.919815063476562,
"c": 15.598440170288086,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | Mg149Zr | hard_negative | false | null | 0.0334 | 0.008664 | 0.008664 | false | null | null |
mp-1185885 | [
"Mg",
"Hg"
] | [
12,
80,
80,
80,
80,
80
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8263329863548279
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.17366699874401093
],
[
0,
0,
0.3485189974308014
],
[
0,
0,... | {
"a": 3.7080600261688232,
"b": 3.7080600261688232,
"c": 13.158085823059082,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgHg5 | hard_negative | false | null | 0 | 0.060144 | -0.005599 | true | [
"metallic"
] | null |
mp-1185913 | [
"Mg",
"In"
] | [
12,
12,
49,
49,
49,
49
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.34202054142951965
],
[
0.6666666865348816,
0.3333333432674408,
0.6579794883728027
],
[
0,
0,
0.8212035894393921
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.1787964403629303
],
... | {
"a": 3.365807294845581,
"b": 3.365807294845581,
"c": 15.019987106323242,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgIn2 | hard_negative | false | null | 0 | 0.033977 | -0.016698 | true | [
"metallic"
] | null |
mp-1185966 | [
"Mg",
"Sc"
] | [
12,
21,
21,
21
] | 4 | 2 | [
[
0,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.753680408000946
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24631957709789276
]
] | {
"a": 3.2807328701019287,
"b": 3.2807328701019287,
"c": 10.645121574401855,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgSc3 | hard_negative | false | null | 0 | 0.053782 | 0.032254 | true | [
"metallic"
] | null |
mp-1185999 | [
"Mg",
"Pb"
] | [
12,
12,
82,
82,
82,
82
] | 6 | 2 | [
[
0.6666666865348816,
0.3333333432674408,
0.34141331911087036
],
[
0.6666666865348816,
0.3333333432674408,
0.6585866808891296
],
[
0,
0,
0.8145848512649536
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0,
0,
0.18541516363620758
],
... | {
"a": 3.498784065246582,
"b": 3.498784065246582,
"c": 15.77626895904541,
"alpha": 90,
"beta": 90,
"gamma": 120
} | 187 | MgPb2 | hard_negative | false | null | 0 | 0.036564 | 0.018377 | true | [
"metallic"
] | null |
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