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-864641
|
[
"Cl",
"Ho"
] |
[
67,
67,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.280474990606308,
0.280474990606308,
0
],
[
0.7195249795913696,
0.7195249795913696,
0
],
[
0.7804750204086304,
0.21952499449253082,
0.5
],
[
0.21952499449253082,
0.7804750204086304,
0.5
]
] |
{
"a": 6.871106147766113,
"b": 6.871106147766113,
"c": 3.45947003364563,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
HoCl2
|
hard_negative
| false
| null | 0
| 0.114694
| -2.051263
| true
|
[
"halide",
"metallic"
] | null |
mp-864647
|
[
"N",
"Hf"
] |
[
72,
72,
72,
72,
7,
7
] | 6
| 2
|
[
[
0.2955363690853119,
0.2955363690853119,
0
],
[
0.7044636011123657,
0.7044636011123657,
0
],
[
0.2044636309146881,
0.7955363988876343,
0.5
],
[
0.7955363988876343,
0.2044636309146881,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.313124179840088,
"b": 5.313124179840088,
"c": 3.242098331451416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Hf2N
|
hard_negative
| false
| null | 0
| 0
| -1.407824
| true
|
[
"metallic"
] | null |
mp-864757
|
[
"N",
"Yb"
] |
[
70,
70,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.883418083190918,
0.883418083190918,
0
],
[
0.11658191680908203,
0.11658191680908203,
0
],
[
0.38341808319091797,
0.616581916809082,
0.5
],
[
0.616581916809082,
0.38341808319091797,
0.5
]
] |
{
"a": 3.9958856105804443,
"b": 3.9958856105804443,
"c": 4.5524516105651855,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YbN2
|
hard_negative
| false
| null | 0
| 0
| -1.044708
| true
|
[
"metallic"
] | null |
mp-864918
|
[
"N",
"Np"
] |
[
93,
93,
7,
7,
7,
7
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8180209994316101,
0.8180209994316101,
0
],
[
0.1819790005683899,
0.1819790005683899,
0
],
[
0.3180209994316101,
0.6819790005683899,
0.5
],
[
0.6819790005683899,
0.3180209994316101,
0.5
]
] |
{
"a": 4.907319068908691,
"b": 4.907319068908691,
"c": 3.4798760414123535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
NpN2
|
hard_negative
| false
| null | 0
| 0.124247
| -1.243068
| true
|
[
"metallic"
] | null |
mp-864986
|
[
"Br",
"Dy"
] |
[
66,
66,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2818959951400757,
0.2818959951400757,
0
],
[
0.7181040048599243,
0.7181040048599243,
0
],
[
0.7818959951400757,
0.21810400485992432,
0.5
],
[
0.21810400485992432,
0.7818959951400757,
0.5
]
] |
{
"a": 7.28517484664917,
"b": 7.28517484664917,
"c": 3.6463570594787598,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
DyBr2
|
hard_negative
| false
| null | 0
| 0.123911
| -1.876315
| true
|
[
"halide",
"metallic"
] | null |
mp-865305
|
[
"O",
"U"
] |
[
92,
92,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3089419901371002,
0.3089419901371002,
0
],
[
0.6910579800605774,
0.6910579800605774,
0
],
[
0.8089420199394226,
0.1910579949617386,
0.5
],
[
0.1910579949617386,
0.8089420199394226,
0.5
]
] |
{
"a": 5.138505935668945,
"b": 5.138505935668945,
"c": 3.590106964111328,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
UO2
|
hard_negative
| false
| null | 0
| 0.125823
| -3.624621
| true
|
[
"oxide",
"metallic"
] | null |
mp-865534
|
[
"Br",
"Y"
] |
[
39,
39,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2827869951725006,
0.2827869951725006,
0
],
[
0.717212975025177,
0.717212975025177,
0
],
[
0.782787024974823,
0.2172130048274994,
0.5
],
[
0.2172130048274994,
0.782787024974823,
0.5
]
] |
{
"a": 7.295379161834717,
"b": 7.295379161834717,
"c": 3.6884090900421143,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YBr2
|
hard_negative
| false
| null | 0
| 0.158909
| -1.890311
| true
|
[
"halide",
"metallic"
] | null |
mp-865716
|
[
"Cl",
"Yb"
] |
[
70,
70,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.27949878573417664,
0.27949878573417664,
0
],
[
0.7205012440681458,
0.7205012440681458,
0
],
[
0.7794987559318542,
0.22050121426582336,
0.5
],
[
0.22050121426582336,
0.7794987559318542,
0.5
]
] |
{
"a": 6.7190752029418945,
"b": 6.7190752029418945,
"c": 3.3788812160491943,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YbCl2
|
general_inorganic
| false
| null | 5.3995
| 0.185847
| -2.024525
| false
|
[
"halide"
] | null |
mp-865934
|
[
"F",
"Yb"
] |
[
70,
70,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.31731751561164856,
0.31731751561164856,
0
],
[
0.6826825141906738,
0.6826825141906738,
0
],
[
0.8173174858093262,
0.18268248438835144,
0.5
],
[
0.18268248438835144,
0.8173174858093262,
0.5
]
] |
{
"a": 4.878521919250488,
"b": 4.878521919250488,
"c": 3.8657243251800537,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YbF2
|
general_inorganic
| false
| null | 6.7331
| 0.520962
| -3.500656
| false
|
[
"halide"
] | null |
mp-867134
|
[
"Cl",
"Sm"
] |
[
62,
62,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2791919708251953,
0.2791919708251953,
0
],
[
0.7208080291748047,
0.7208080291748047,
0
],
[
0.2208080291748047,
0.7791919708251953,
0.5
],
[
0.7791919708251953,
0.2208080291748047,
0.5
]
] |
{
"a": 7.036192417144775,
"b": 7.036192417144775,
"c": 3.502253532409668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SmCl2
|
hard_negative
| false
| null | 0
| 0.124627
| -2.166716
| true
|
[
"halide",
"metallic"
] | null |
mp-867166
|
[
"O",
"Pu"
] |
[
94,
94,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8110114932060242,
0.8110114932060242,
0
],
[
0.18898852169513702,
0.18898852169513702,
0
],
[
0.31101149320602417,
0.6889885067939758,
0.5
],
[
0.6889885067939758,
0.31101149320602417,
0.5
]
] |
{
"a": 5.053282260894775,
"b": 5.053282260894775,
"c": 3.5905091762542725,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PuO2
|
hard_negative
| false
| null | 0
| 0.10503
| -3.388037
| true
|
[
"oxide",
"metallic"
] | null |
mp-867259
|
[
"Cl",
"Rh"
] |
[
45,
45,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.302619993686676,
0.302619993686676,
0
],
[
0.697380006313324,
0.697380006313324,
0
],
[
0.802619993686676,
0.19738000631332397,
0.5
],
[
0.19738000631332397,
0.802619993686676,
0.5
]
] |
{
"a": 5.689972877502441,
"b": 5.689972877502441,
"c": 3.7283670902252197,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
RhCl2
|
hard_negative
| false
| null | 0
| 0.194944
| -0.502509
| true
|
[
"halide",
"metallic"
] | null |
mp-867358
|
[
"Cl",
"Pu"
] |
[
94,
94,
17,
17,
17,
17
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7815588712692261,
0.7815588712692261,
0
],
[
0.21844109892845154,
0.21844109892845154,
0
],
[
0.7184411287307739,
0.28155890107154846,
0.5
],
[
0.28155890107154846,
0.7184411287307739,
0.5
]
] |
{
"a": 7.0610527992248535,
"b": 7.0610527992248535,
"c": 3.6946330070495605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PuCl2
|
hard_negative
| false
| null | 0
| 0
| -2.152299
| true
|
[
"halide",
"metallic"
] | null |
mp-867500
|
[
"I",
"Pu"
] |
[
94,
94,
53,
53,
53,
53
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7877664566040039,
0.7877664566040039,
0
],
[
0.2122335135936737,
0.2122335135936737,
0
],
[
0.2877664864063263,
0.7122335433959961,
0.5
],
[
0.7122335433959961,
0.2877664864063263,
0.5
]
] |
{
"a": 7.887077331542969,
"b": 7.887077331542969,
"c": 4.232397556304932,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PuI2
|
hard_negative
| false
| null | 0
| 0.017157
| -1.11721
| true
|
[
"halide",
"metallic"
] | null |
mp-973953
|
[
"Cl",
"Nd"
] |
[
60,
60,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2802110016345978,
0.2802110016345978,
0
],
[
0.7197890281677246,
0.7197890281677246,
0
],
[
0.7802109718322754,
0.21978899836540222,
0.5
],
[
0.21978899836540222,
0.7802109718322754,
0.5
]
] |
{
"a": 7.161318778991699,
"b": 7.161318778991699,
"c": 3.594449996948242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
NdCl2
|
hard_negative
| false
| null | 0
| 0.087846
| -2.210737
| true
|
[
"halide",
"metallic"
] | null |
mp-974603
|
[
"F",
"Hg"
] |
[
80,
80,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3060082793235779,
0.3060082793235779,
0
],
[
0.6939917206764221,
0.6939917206764221,
0
],
[
0.19399172067642212,
0.8060082793235779,
0.5
],
[
0.8060082793235779,
0.19399172067642212,
0.5
]
] |
{
"a": 5.1678690910339355,
"b": 5.1678690910339355,
"c": 3.7593603134155273,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
HgF2
|
general_inorganic
| false
| null | 0.3963
| 0.059157
| -1.513354
| false
|
[
"halide"
] | null |
mp-976802
|
[
"F",
"K"
] |
[
19,
19,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8617891073226929,
0.8617891073226929,
0
],
[
0.13821090757846832,
0.13821090757846832,
0
],
[
0.6382108926773071,
0.36178910732269287,
0.5
],
[
0.36178910732269287,
0.6382108926773071,
0.5
]
] |
{
"a": 4.9474287033081055,
"b": 4.9474287033081055,
"c": 4.940907955169678,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
KF2
|
general_inorganic
| false
| null | 1.4456
| 0
| -2.117461
| false
|
[
"halide"
] | null |
mp-978985
|
[
"Br",
"Sn"
] |
[
50,
50,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2986551821231842,
0.2986551821231842,
0
],
[
0.7013447880744934,
0.7013447880744934,
0
],
[
0.2013448029756546,
0.7986552119255066,
0.5
],
[
0.7986552119255066,
0.2013448029756546,
0.5
]
] |
{
"a": 7.046982288360596,
"b": 7.046982288360596,
"c": 4.425917148590088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SnBr2
|
general_inorganic
| false
| null | 1.656
| 0.040465
| -1.132881
| false
|
[
"halide"
] | null |
mp-980938
|
[
"Al",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.7031089663505554,
0.7031089663505554,
0
],
[
0.29689106345176697,
0.29689106345176697,
0
],
[
0.7968910336494446,
0.20310895144939423,
0.5
],
[
0.20310895144939423,
0.7968910336494446,
0.5
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.6513532400131226,
0.6513532400131226,
0.5
],
[
0.34864673018455505,
0.34864673018455505,
0.5
],
[
0.8486467599868774,
0.15135325491428375,
0
],
[
0.15135325491428375,
0.8486467599868774,
0
],
[
0.8827713131904602,
0.8827713131904602,
0.3077106773853302
],
[
0.11722871661186218,
0.11722871661186218,
0.3077106773853302
],
[
0.6172286868095398,
0.3827712833881378,
0.1922893077135086
],
[
0.3827712833881378,
0.6172286868095398,
0.1922893077135086
],
[
0.11722871661186218,
0.11722871661186218,
0.6922892928123474
],
[
0.8827713131904602,
0.8827713131904602,
0.6922892928123474
],
[
0.6172286868095398,
0.3827712833881378,
0.8077107071876526
],
[
0.3827712833881378,
0.6172286868095398,
0.8077107071876526
]
] |
{
"a": 8.237933158874512,
"b": 8.237933158874512,
"c": 7.650735378265381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Tb3Al2
|
hard_negative
| false
| null | 0
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mp-982635
|
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Tm3Al2
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mp-982734
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WN2
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hard_negative
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mp-996
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| 136
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OsO2
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hard_negative
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mp-1018721
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[
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HfO2
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mp-1103625
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| 137
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Np2Se5
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hard_negative
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mp-1198150
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| 137
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Bi2Se3
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mp-1372
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| 137
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Cd3As2
|
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mp-15700
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| 137
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Zn3As2
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mp-2048
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| 137
|
TlTe
|
hard_negative
| false
| null | 0
| 0
| -0.469588
| true
|
[
"metallic"
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mp-2071
|
[
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{
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| 137
|
Zn3P2
|
general_inorganic
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| 0
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mp-23192
|
[
"I",
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[
80,
80,
53,
53,
53,
53
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[
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| 137
|
HgI2
|
general_inorganic
| false
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[
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mp-2441
|
[
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{
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| 137
|
Cd3P2
|
hard_negative
| false
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| 0
| -0.123178
| false
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mp-2574
|
[
"O",
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[
40,
40,
8,
8,
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| 137
|
ZrO2
|
general_inorganic
| false
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| 0.027125
| -3.786493
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[
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mp-28212
|
[
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| 137
|
Nb4O5
|
hard_negative
| false
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| 0.023646
| -2.467337
| true
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[
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mp-510751
|
[
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[
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0.7140550017356873,
0.10967200249433517
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[
0,
0.28594499826431274,
0.10967200249433517
],
[
0,
0.7857580184936523,
0.39739400148391724
],
[
0,
0.21424199640750885,
0.39739400148391724
],
[
0.21424199640750885,
0,
0.6026059985160828
],
[
0.21405500173568726,
0.5,
0.6096720099449158
]
] |
{
"a": 5.748392105102539,
"b": 5.748392105102539,
"c": 12.651573181152344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 137
|
CuO
|
hard_negative
| false
| null | 0
| 0.179534
| -0.763261
| true
|
[
"oxide",
"metallic"
] | null |
mp-567279
|
[
"Cl",
"Zn"
] |
[
30,
30,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.12313664704561234
],
[
0,
0.5,
0.37686336040496826
],
[
0,
0.5,
0.8768633604049683
],
[
0.5,
0,
0.6231366395950317
]
] |
{
"a": 3.685382604598999,
"b": 3.685382604598999,
"c": 10.88669490814209,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 137
|
ZnCl2
|
general_inorganic
| false
| null | 3.8828
| 0.001596
| -1.289415
| false
|
[
"halide"
] | null |
mp-567944
|
[
"B",
"Cl"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0,
0.9028159976005554,
0.39837199449539185
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[
0.4028159976005554,
0.5,
0.8983719944953918
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0.5971840023994446,
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0.8983719944953918
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0.09718400239944458,
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0.6016280055046082
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0.9028159976005554,
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0.6016280055046082
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[
0,
0.09718400239944458,
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[
0.5,
0.4028159976005554,
0.10162799805402756
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[
0.5,
0.5971840023994446,
0.10162799805402756
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[
0.2588370144367218,
0,
0.7720639705657959
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[
0.5,
0.7588369846343994,
0.2720640003681183
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[
0.5,
0.2411630004644394,
0.2720640003681183
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[
0.7588369846343994,
0.5,
0.7279360294342041
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0.2411630004644394,
0.5,
0.7279360294342041
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[
0.7411630153656006,
0,
0.7720639705657959
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[
0,
0.2588370144367218,
0.2279359996318817
],
[
0,
0.7411630153656006,
0.2279359996318817
]
] |
{
"a": 8.690726280212402,
"b": 8.690726280212402,
"c": 5.8800458908081055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 137
|
BCl
|
general_inorganic
| false
| null | 3.3203
| 0.281124
| -0.413984
| false
|
[
"halide"
] | null |
mp-568742
|
[
"I",
"Hg"
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 24
| 2
|
[
[
0.2511882781982422,
0.5,
0.875311553478241
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[
0.5,
0.7488117218017578,
0.12468841671943665
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[
0.7511882781982422,
0,
0.624688446521759
],
[
0.5,
0.2511882781982422,
0.12468841671943665
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0.7488117218017578,
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0.875311553478241
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0,
0.7511882781982422,
0.37531158328056335
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0,
0.248811736702919,
0.37531158328056335
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[
0.248811736702919,
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0.624688446521759
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[
0,
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0.761674702167511
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0.5,
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0.26121044158935547
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[
0.2389860600233078,
0.761013925075531,
0
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[
0.738986074924469,
0.2610139548778534,
0.5
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[
0,
0,
0.238325297832489
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[
0.2610139548778534,
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0.5
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[
0.2610139548778534,
0.738986074924469,
0.5
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[
0.5,
0,
0.7612104415893555
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[
0.5,
0.5,
0.261674702167511
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[
0.738986074924469,
0.738986074924469,
0.5
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[
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[
0,
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0.23878954350948334
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[
0.2389860600233078,
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0
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[
0.761013925075531,
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0
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[
0.761013925075531,
0.2389860600233078,
0
],
[
0,
0.5,
0.7387895584106445
]
] |
{
"a": 8.991209030151367,
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"c": 12.706446647644043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 137
|
HgI2
|
general_inorganic
| false
| null | 1.3751
| 0.000725
| -0.563892
| false
|
[
"halide"
] | null |
mp-776104
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.24914999306201935,
0.24914999306201935,
0.5
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[
0.24914999306201935,
0.7508500218391418,
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0.9639859795570374
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0.5,
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0.5,
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0
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0.25084999203681946,
0
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[
0.2671700119972229,
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0.7264900207519531
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[
0.5,
0.7671700119972229,
0.22649000585079193
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[
0.5,
0.2328300029039383,
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[
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0.7264900207519531
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[
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0.7328299880027771,
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[
0.2328300029039383,
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] |
{
"a": 9.363861083984375,
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"c": 6.665703773498535,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 137
|
K2O
|
general_inorganic
| false
| null | 1.169
| 0.051067
| -1.182811
| false
|
[
"oxide"
] | null |
mp-1091
|
[
"Sm",
"Au"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
79,
79,
79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 56
| 2
|
[
[
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[
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0.8250976800918579,
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0.8250976800918579,
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0.3739601671695709,
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[
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[
0.43049708008766174,
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0.5695029497146606,
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[
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[
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[
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[
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[
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[
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[
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[
0.2634681165218353,
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[
0.7634681463241577,
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[
0.23653186857700348,
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[
0.5695029497146606,
0.7365318536758423,
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[
0.43049708008766174,
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[
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[
0.5,
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[
0,
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[
0,
0.5,
0.18712185323238373
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[
0.25,
0.75,
0.75
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[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.25
],
[
0.75,
0.25,
0.75
]
] |
{
"a": 10.488462448120117,
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"c": 9.843250274658203,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 138
|
SmAu6
|
hard_negative
| false
| null | 0
| 0
| -0.42189
| true
|
[
"metallic"
] | null |
mp-1120780
|
[
"Cl",
"Au"
] |
[
79,
79,
79,
79,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.25
],
[
0.25,
0.25,
0.25
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[
0.75,
0.25,
0.75
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[
0.5,
0,
0.9037868976593018
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[
0.5,
0,
0.40378689765930176
],
[
0,
0.5,
0.09621310234069824
],
[
0,
0.5,
0.5962131023406982
]
] |
{
"a": 4.272362232208252,
"b": 4.272362232208252,
"c": 11.558450698852539,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 138
|
AuCl
|
general_inorganic
| false
| null | 1.9497
| 0.010199
| -0.254003
| false
|
[
"halide"
] | null |
mp-1189845
|
[
"B",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
5,
5,
5,
5,
5,
5,
5,
5
] | 16
| 2
|
[
[
0.3708620071411133,
0.8708620071411133,
0.6193109750747681
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[
0.6291379928588867,
0.8708620071411133,
0.11931099742650986
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0.3708620071411133,
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0.6291379928588867,
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0.8806890249252319
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0.8806890249252319
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[
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[
0.6783159971237183,
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0.6156430244445801
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[
0.32168400287628174,
0.17831599712371826,
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[
0.6783159971237183,
0.17831599712371826,
0.11564300209283829
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[
0.17831599712371826,
0.6783159971237183,
0.3843570053577423
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[
0.8216840028762817,
0.6783159971237183,
0.8843569755554199
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[
0.17831599712371826,
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0.8843569755554199
],
[
0.8216840028762817,
0.32168400287628174,
0.3843570053577423
]
] |
{
"a": 6.6929240226745605,
"b": 6.6929240226745605,
"c": 3.9001400470733643,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 138
|
FeB
|
hard_negative
| false
| null | 0
| 0.356722
| -0.031225
| true
|
[
"metallic"
] | null |
mp-1199277
|
[
"Dy",
"Au"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
79,
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79,
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79,
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79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 56
| 2
|
[
[
0.323368638753891,
0.8233686685562134,
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[
0.323368638753891,
0.176631361246109,
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[
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[
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[
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| 138
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VO3
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mp-27725
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| 138
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AuI
|
general_inorganic
| false
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[
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mp-505366
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[
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[
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| 138
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AuBr
|
general_inorganic
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[
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mp-600109
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[
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{
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}
| 138
|
SiO2
|
general_inorganic
| false
| null | 5.5665
| 0.030307
| -3.242524
| false
|
[
"oxide",
"silicate"
] | null |
mp-616575
|
[
"B",
"Mn"
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[
25,
25,
25,
25,
25,
25,
25,
25,
5,
5,
5,
5,
5,
5,
5,
5
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| 2
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[
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[
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] |
{
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}
| 138
|
MnB
|
hard_negative
| false
| null | 0
| 0.499735
| -0.028448
| true
|
[
"metallic"
] | null |
mp-1007664
|
[
"Pd",
"In"
] |
[
49,
49,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
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[
0.5,
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0.75
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[
0,
0.5,
0.75
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[
0,
0,
0.5
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] |
{
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"alpha": 90,
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}
| 139
|
InPd3
|
hard_negative
| false
| null | 0
| 0.005576
| -0.486647
| true
|
[
"metallic"
] | null |
mp-1007855
|
[
"Fe",
"Ni"
] |
[
26,
26,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0,
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0.5,
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[
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0,
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0.5
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 139
|
FeNi3
|
hard_negative
| false
| null | 0
| 0.017033
| -0.072727
| true
|
[
"metallic"
] | null |
mp-1007862
|
[
"Fe",
"Ni"
] |
[
26,
26,
26,
26,
26,
26,
28,
28
] | 8
| 2
|
[
[
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[
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[
0.5,
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[
0,
0.5,
0.75
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[
0,
0,
0
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[
0.5,
0.5,
0.5
]
] |
{
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"alpha": 90,
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"gamma": 90
}
| 139
|
Fe3Ni
|
hard_negative
| false
| null | 0
| 0.076376
| 0.042764
| true
|
[
"metallic"
] | null |
mp-1007923
|
[
"Cr",
"Ni"
] |
[
24,
24,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0,
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0
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[
0.5,
0.5,
0.5
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[
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0.5,
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0,
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0.5
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[
0.5,
0,
0.75
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[
0,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 139
|
CrNi3
|
hard_negative
| false
| null | 0
| 0.040154
| 0.040154
| true
|
[
"metallic"
] | null |
mp-1008284
|
[
"Cr",
"Ni"
] |
[
24,
24,
24,
24,
24,
24,
28,
28
] | 8
| 2
|
[
[
0.5,
0.5,
0
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[
0,
0.5,
0.25
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[
0.5,
0,
0.25
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[
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0.5
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[
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[
0,
0.5,
0.75
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[
0,
0,
0
],
[
0.5,
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]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cr3Ni
|
hard_negative
| false
| null | 0
| 0.190397
| 0.190397
| true
|
[
"metallic"
] | null |
mp-1008601
|
[
"Zr",
"Ag"
] |
[
40,
40,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
0.5,
0.5,
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[
0,
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0.32750770449638367
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[
0,
0,
0.6724923253059387
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[
0.5,
0.5,
0.8275076746940613
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrAg2
|
hard_negative
| false
| null | 0.0013
| 0.040338
| -0.04556
| false
| null | null |
mp-1008617
|
[
"Ag",
"Yb"
] |
[
70,
70,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
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[
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[
0,
0,
0.6692650318145752
],
[
0.5,
0.5,
0.8307349681854248
]
] |
{
"a": 3.644084930419922,
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"c": 9.10359001159668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YbAg2
|
hard_negative
| false
| null | 0
| 0
| -0.359085
| true
|
[
"metallic"
] | null |
mp-1008682
|
[
"S",
"Ti"
] |
[
22,
22,
16,
16,
16,
16
] | 6
| 2
|
[
[
0.5,
0.5,
0
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[
0,
0,
0.5
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[
0.5,
0.5,
0.363103985786438
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[
0,
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0.13689599931240082
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[
0,
0,
0.863103985786438
],
[
0.5,
0.5,
0.636896014213562
]
] |
{
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"c": 9.558788299560547,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiS2
|
hard_negative
| false
| null | 0
| 0.444168
| -1.163346
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1008806
|
[
"C",
"Re"
] |
[
75,
75,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16652899980545044
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[
0,
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0.33347100019454956
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[
0,
0,
0.6665289998054504
],
[
0.5,
0.5,
0.8334710001945496
]
] |
{
"a": 2.7808539867401123,
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"c": 6.73767614364624,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ReC2
|
hard_negative
| false
| null | 0
| 1.530159
| 1.503487
| true
|
[
"metallic"
] | null |
mp-1008860
|
[
"S",
"Nb"
] |
[
41,
41,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.11059299856424332
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[
0,
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0.3894070088863373
],
[
0,
0,
0.6105930209159851
],
[
0.5,
0.5,
0.8894069790840149
]
] |
{
"a": 3.0656919479370117,
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"c": 13.385798454284668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
NbS2
|
hard_negative
| false
| null | 0
| 0.26912
| -1.079421
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1009071
|
[
"C",
"Ir"
] |
[
77,
77,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.12175100296735764
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[
0,
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0.37824898958206177
],
[
0,
0,
0.6217510104179382
],
[
0.5,
0.5,
0.8782489895820618
]
] |
{
"a": 3.4319241046905518,
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"c": 5.388432025909424,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
IrC2
|
hard_negative
| false
| null | 0
| 1.45495
| 1.45495
| true
|
[
"metallic"
] | null |
mp-1009238
|
[
"Hf",
"Tl"
] |
[
72,
72,
72,
72,
81,
81
] | 6
| 2
|
[
[
0.5,
0.5,
0.3327828049659729
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[
0,
0,
0.1672171950340271
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[
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[
0.5,
0.5,
0.6672171950340271
],
[
0.5,
0.5,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.5211329460144043,
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"c": 10.67539119720459,
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"beta": 90,
"gamma": 90
}
| 139
|
Hf2Tl
|
hard_negative
| false
| null | 0
| 0
| -0.030792
| true
|
[
"metallic"
] | null |
mp-1009657
|
[
"N",
"Ca"
] |
[
20,
20,
7,
7,
7,
7
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.10492286831140518
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[
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[
0,
0,
0.604922890663147
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[
0.5,
0.5,
0.895077109336853
]
] |
{
"a": 3.5795726776123047,
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"c": 5.969604969024658,
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"beta": 90,
"gamma": 90
}
| 139
|
CaN2
|
hard_negative
| false
| null | 0
| 0
| -0.639266
| true
|
[
"metallic"
] | null |
mp-1009827
|
[
"Si",
"Ba"
] |
[
56,
56,
14,
14,
14,
14
] | 6
| 2
|
[
[
0,
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0
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[
0.5,
0.5,
0.5
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[
0.5,
0.5,
0.12189900130033493
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[
0,
0,
0.3781009912490845
],
[
0,
0,
0.6218990087509155
],
[
0.5,
0.5,
0.8781009912490845
]
] |
{
"a": 4.862681865692139,
"b": 4.862681865692139,
"c": 8.885729789733887,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
BaSi2
|
hard_negative
| false
| null | 0
| 0.479094
| 0.166201
| true
|
[
"metallic"
] | null |
mp-1009834
|
[
"Al",
"Ru"
] |
[
13,
13,
13,
13,
44,
44
] | 6
| 2
|
[
[
0.5,
0.5,
0.1592021882534027
],
[
0,
0,
0.3407978117465973
],
[
0,
0,
0.6592021584510803
],
[
0.5,
0.5,
0.8407978415489197
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.1208431720733643,
"b": 3.1208431720733643,
"c": 8.443611145019531,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Al2Ru
|
hard_negative
| false
| null | 0
| 0.019734
| -0.761367
| true
|
[
"metallic"
] | null |
mp-10106
|
[
"Ca",
"As"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
33,
33,
33,
33
] | 12
| 2
|
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.820793628692627
],
[
0,
0,
0.679206371307373
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0,
0.32079362869262695
],
[
0.5,
0.5,
0.17920638620853424
],
[
0.5,
0.5,
0.6342649459838867
],
[
0,
0,
0.8657350540161133
],
[
0,
0,
0.1342649608850479
],
[
0.5,
0.5,
0.3657350540161133
]
] |
{
"a": 4.562312602996826,
"b": 4.562312602996826,
"c": 15.807525634765625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca2As
|
hard_negative
| false
| null | 0
| 0.047129
| -1.110495
| true
|
[
"metallic"
] | null |
mp-1011375
|
[
"Se",
"Ce"
] |
[
58,
58,
34,
34,
34,
34
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.34645500779151917
],
[
0,
0,
0.15354500710964203
],
[
0,
0,
0.8464549779891968
],
[
0.5,
0.5,
0.6535450220108032
]
] |
{
"a": 3.837225914001465,
"b": 3.837225914001465,
"c": 9.439231872558594,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.166589
| -1.772539
| true
|
[
"metallic"
] | null |
mp-1014229
|
[
"Ti",
"Zn"
] |
[
22,
22,
22,
22,
30,
30
] | 6
| 2
|
[
[
0,
0,
0.6637399792671204
],
[
0.5,
0.5,
0.8362600207328796
],
[
0.5,
0.5,
0.16373997926712036
],
[
0,
0,
0.33626002073287964
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0210254192352295,
"b": 3.0210254192352295,
"c": 10.584342002868652,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Zn
|
hard_negative
| false
| null | 0
| 0
| -0.156693
| true
|
[
"metallic"
] | null |
mp-1014231
|
[
"Zn",
"Hf"
] |
[
72,
72,
72,
72,
30,
30
] | 6
| 2
|
[
[
0.5,
0.5,
0.15863576531410217
],
[
0,
0,
0.3413642346858978
],
[
0,
0,
0.6586357355117798
],
[
0.5,
0.5,
0.8413642644882202
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2244603633880615,
"b": 3.2244603633880615,
"c": 11.203306198120117,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Zn
|
hard_negative
| false
| null | 0
| 0
| -0.202638
| true
|
[
"metallic"
] | null |
mp-1014303
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
7,
7,
7,
7
] | 10
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.15315400063991547
],
[
0,
0,
0.3468460142612457
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[
0.5,
0.5,
0.5
],
[
0,
0,
0.6531540155410767
],
[
0.5,
0.5,
0.8468459844589233
],
[
0.5,
0.5,
0.3316510021686554
],
[
0,
0,
0.1683489978313446
],
[
0,
0,
0.831650972366333
],
[
0.5,
0.5,
0.668349027633667
]
] |
{
"a": 2.8653578758239746,
"b": 2.8653578758239746,
"c": 11.53534984588623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cr3N2
|
hard_negative
| false
| null | 0
| 0.087926
| -0.511424
| true
|
[
"metallic"
] | null |
mp-1017511
|
[
"Cr",
"Fe"
] |
[
24,
24,
24,
24,
24,
24,
26,
26
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0,
0,
0.5
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.386134386062622,
"b": 3.386134386062622,
"c": 8.072114944458008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cr3Fe
|
hard_negative
| false
| null | 0
| 0.270225
| 0.270225
| true
|
[
"metallic"
] | null |
mp-1018102
|
[
"Zr",
"Pd"
] |
[
40,
40,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16236616671085358
],
[
0,
0,
0.3376338481903076
],
[
0,
0,
0.6623661518096924
],
[
0.5,
0.5,
0.8376338481903076
]
] |
{
"a": 3.451090097427368,
"b": 3.451090097427368,
"c": 8.670477867126465,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrPd2
|
hard_negative
| false
| null | 0
| 0.011876
| -0.791982
| true
|
[
"metallic"
] | null |
mp-1018103
|
[
"Zr",
"Au"
] |
[
40,
40,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16831812262535095
],
[
0,
0,
0.33168187737464905
],
[
0,
0,
0.6683181524276733
],
[
0.5,
0.5,
0.8316818475723267
]
] |
{
"a": 3.5704426765441895,
"b": 3.5704426765441895,
"c": 8.830940246582031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ZrAu2
|
hard_negative
| false
| null | 0
| 0
| -0.651382
| true
|
[
"metallic"
] | null |
mp-1018104
|
[
"Zr",
"Cd"
] |
[
40,
40,
40,
40,
48,
48
] | 6
| 2
|
[
[
0.5,
0.5,
0.1688680350780487
],
[
0,
0,
0.3311319649219513
],
[
0,
0,
0.6688680648803711
],
[
0.5,
0.5,
0.8311319351196289
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0905275344848633,
"b": 3.0905275344848633,
"c": 13.999685287475586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Cd
|
hard_negative
| false
| null | 0
| 0
| -0.136046
| true
|
[
"metallic"
] | null |
mp-1018105
|
[
"Zn",
"Zr"
] |
[
40,
40,
40,
40,
30,
30
] | 6
| 2
|
[
[
0.5,
0.5,
0.1561378687620163
],
[
0,
0,
0.3438621163368225
],
[
0,
0,
0.6561378836631775
],
[
0.5,
0.5,
0.8438621163368225
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.2873008251190186,
"b": 3.2873008251190186,
"c": 11.339508056640625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Zr2Zn
|
hard_negative
| false
| null | 0
| 0.016275
| -0.201094
| true
|
[
"metallic"
] | null |
mp-1018113
|
[
"Y",
"Au"
] |
[
39,
39,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16514672338962555
],
[
0,
0,
0.33485326170921326
],
[
0,
0,
0.6651467084884644
],
[
0.5,
0.5,
0.8348532915115356
]
] |
{
"a": 3.722816228866577,
"b": 3.722816228866577,
"c": 9.03123950958252,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
YAu2
|
hard_negative
| false
| null | 0
| 0
| -0.933109
| true
|
[
"metallic"
] | null |
mp-1018121
|
[
"Ti",
"Pd"
] |
[
22,
22,
46,
46,
46,
46
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.15686500072479248
],
[
0,
0,
0.3431349992752075
],
[
0,
0,
0.6568650007247925
],
[
0.5,
0.5,
0.8431349992752075
]
] |
{
"a": 3.2747960090637207,
"b": 3.2747960090637207,
"c": 8.776466369628906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiPd2
|
hard_negative
| false
| null | 0
| 0.001281
| -0.648081
| true
|
[
"metallic"
] | null |
mp-1018123
|
[
"Ti",
"Au"
] |
[
22,
22,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16438336670398712
],
[
0,
0,
0.3356166481971741
],
[
0,
0,
0.6643833518028259
],
[
0.5,
0.5,
0.8356166481971741
]
] |
{
"a": 3.437274694442749,
"b": 3.437274694442749,
"c": 8.578817367553711,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
TiAu2
|
hard_negative
| false
| null | 0
| 0
| -0.483343
| true
|
[
"metallic"
] | null |
mp-1018124
|
[
"Ti",
"Rh"
] |
[
22,
22,
22,
22,
45,
45
] | 6
| 2
|
[
[
0.5,
0.5,
0.1615789383649826
],
[
0,
0,
0.3384210467338562
],
[
0,
0,
0.6615789532661438
],
[
0.5,
0.5,
0.8384210467338562
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.051990270614624,
"b": 3.051990270614624,
"c": 9.815936088562012,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ti2Rh
|
hard_negative
| false
| null | 0
| 0
| -0.625763
| true
|
[
"metallic"
] | null |
mp-1018128
|
[
"Sc",
"Ag"
] |
[
21,
21,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0.6666427850723267
],
[
0.5,
0.5,
0.8333572149276733
],
[
0.5,
0.5,
0.16664281487464905
],
[
0,
0,
0.33335718512535095
]
] |
{
"a": 3.5382583141326904,
"b": 3.5382583141326904,
"c": 8.92641830444336,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScAg2
|
hard_negative
| false
| null | 0
| 0
| -0.290682
| true
|
[
"metallic"
] | null |
mp-1018130
|
[
"C",
"Pa"
] |
[
91,
91,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.11195290833711624
],
[
0,
0,
0.38804709911346436
],
[
0,
0,
0.6119529008865356
],
[
0.5,
0.5,
0.8880470991134644
]
] |
{
"a": 3.621162176132202,
"b": 3.621162176132202,
"c": 6.09201717376709,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
PaC2
|
hard_negative
| false
| null | 0
| 0.008208
| -0.386212
| true
|
[
"metallic"
] | null |
mp-1018131
|
[
"Ag",
"Lu"
] |
[
71,
71,
47,
47,
47,
47
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16838966310024261
],
[
0,
0,
0.3316103518009186
],
[
0,
0,
0.6683896780014038
],
[
0.5,
0.5,
0.8316103219985962
]
] |
{
"a": 3.6378672122955322,
"b": 3.6378672122955322,
"c": 9.054933547973633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LuAg2
|
hard_negative
| false
| null | 0
| 0
| -0.351868
| true
|
[
"metallic"
] | null |
mp-1018148
|
[
"Sc",
"Au"
] |
[
21,
21,
79,
79,
79,
79
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.6631085276603699
],
[
0.5,
0.5,
0.8368914723396301
],
[
0.5,
0.5,
0.16310852766036987
],
[
0,
0,
0.3368914723396301
]
] |
{
"a": 3.544187307357788,
"b": 3.544187307357788,
"c": 8.777009963989258,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScAu2
|
hard_negative
| false
| null | 0
| 0
| -0.879586
| true
|
[
"metallic"
] | null |
mp-1018149
|
[
"Sc",
"Cu"
] |
[
21,
21,
29,
29,
29,
29
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.17384456098079681
],
[
0,
0,
0.326155424118042
],
[
0,
0,
0.673844575881958
],
[
0.5,
0.5,
0.826155424118042
]
] |
{
"a": 3.275864601135254,
"b": 3.275864601135254,
"c": 8.32582950592041,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
ScCu2
|
hard_negative
| false
| null | 0
| 0
| -0.236416
| true
|
[
"metallic"
] | null |
mp-1018152
|
[
"Lu",
"Au"
] |
[
71,
71,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16394200921058655
],
[
0,
0,
0.33605799078941345
],
[
0,
0,
0.6639420390129089
],
[
0.5,
0.5,
0.8360579609870911
]
] |
{
"a": 3.644937753677368,
"b": 3.644937753677368,
"c": 8.897412300109863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
LuAu2
|
hard_negative
| false
| null | 0
| 0
| -0.974849
| true
|
[
"metallic"
] | null |
mp-1018153
|
[
"Hf",
"Au"
] |
[
72,
72,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16735012829303741
],
[
0,
0,
0.3326498866081238
],
[
0,
0,
0.6673501133918762
],
[
0.5,
0.5,
0.8326498866081238
]
] |
{
"a": 3.545710325241089,
"b": 3.545710325241089,
"c": 8.71259593963623,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
HfAu2
|
hard_negative
| false
| null | 0
| 0
| -0.616126
| true
|
[
"metallic"
] | null |
mp-1018154
|
[
"Hf",
"Hg"
] |
[
72,
72,
72,
72,
80,
80
] | 6
| 2
|
[
[
0.5,
0.5,
0.16573481261730194
],
[
0,
0,
0.33426517248153687
],
[
0,
0,
0.6657348275184631
],
[
0.5,
0.5,
0.8342651724815369
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.3300819396972656,
"b": 3.3300819396972656,
"c": 11.603105545043945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Hg
|
hard_negative
| false
| null | 0
| 0
| -0.160965
| true
|
[
"metallic"
] | null |
mp-1018156
|
[
"Cd",
"Hf"
] |
[
72,
72,
72,
72,
48,
48
] | 6
| 2
|
[
[
0.5,
0.5,
0.17204315960407257
],
[
0,
0,
0.3279568552970886
],
[
0,
0,
0.6720431447029114
],
[
0.5,
0.5,
0.8279568552970886
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.0624899864196777,
"b": 3.0624899864196777,
"c": 13.766526222229004,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Hf2Cd
|
hard_negative
| false
| null | 0
| 0
| -0.094708
| true
|
[
"metallic"
] | null |
mp-1018166
|
[
"Al",
"Tc"
] |
[
13,
13,
43,
43,
43,
43
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.16991448402404785
],
[
0,
0,
0.33008551597595215
],
[
0,
0,
0.6699144840240479
],
[
0.5,
0.5,
0.8300855159759521
]
] |
{
"a": 2.975053548812866,
"b": 2.975053548812866,
"c": 9.441863059997559,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AlTc2
|
hard_negative
| false
| null | 0
| 0
| -0.467613
| true
|
[
"metallic"
] | null |
mp-1018177
|
[
"C",
"Eu"
] |
[
63,
63,
6,
6,
6,
6
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.09647166728973389
],
[
0,
0,
0.4035283327102661
],
[
0,
0,
0.5964716672897339
],
[
0.5,
0.5,
0.9035283327102661
]
] |
{
"a": 3.936148166656494,
"b": 3.936148166656494,
"c": 6.559357643127441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
EuC2
|
hard_negative
| false
| null | 0
| 0
| -0.181588
| true
|
[
"metallic"
] | null |
mp-1018178
|
[
"Zn",
"Ba"
] |
[
56,
56,
56,
56,
30,
30
] | 6
| 2
|
[
[
0.5,
0.5,
0.12597936391830444
],
[
0,
0,
0.37402063608169556
],
[
0,
0,
0.6259793639183044
],
[
0.5,
0.5,
0.8740206360816956
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.150898456573486,
"b": 4.150898456573486,
"c": 15.232242584228516,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ba2Zn
|
hard_negative
| false
| null | 0
| 0
| -0.144462
| true
|
[
"metallic"
] | null |
mp-1018179
|
[
"Al",
"Au"
] |
[
13,
13,
79,
79,
79,
79
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.1562727987766266
],
[
0,
0,
0.3437272012233734
],
[
0,
0,
0.6562727689743042
],
[
0.5,
0.5,
0.8437272310256958
]
] |
{
"a": 3.343029022216797,
"b": 3.343029022216797,
"c": 8.798150062561035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
AlAu2
|
hard_negative
| false
| null | 0
| 0.015902
| -0.317412
| true
|
[
"metallic"
] | null |
mp-10201
|
[
"Ge",
"Mo"
] |
[
32,
32,
32,
32,
42,
42
] | 6
| 2
|
[
[
0.5,
0.5,
0.16167429089546204
],
[
0,
0,
0.33832570910453796
],
[
0,
0,
0.6616742610931396
],
[
0.5,
0.5,
0.8383257389068604
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 3.320192813873291,
"b": 3.320192813873291,
"c": 8.186379432678223,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ge2Mo
|
hard_negative
| false
| null | 0
| 0.045288
| -0.105566
| true
|
[
"metallic"
] | null |
mp-1022722
|
[
"O",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
8,
8,
8,
8
] | 10
| 2
|
[
[
0,
0,
0.3392319977283478
],
[
0.5,
0.5,
0.16076800227165222
],
[
0,
0,
0
],
[
0.5,
0.5,
0.8392320275306702
],
[
0,
0,
0.6607679724693298
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 3.9511380195617676,
"b": 3.9511380195617676,
"c": 14.257822036743164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Bi3O2
|
hard_negative
| false
| null | 0
| 0.12657
| -0.967915
| true
|
[
"oxide",
"metallic"
] | null |
mp-1022728
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] |
{
"a": 4.045963764190674,
"b": 4.045963764190674,
"c": 7.347233772277832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Cu3O2
|
hard_negative
| false
| null | 0
| 0.160362
| -0.603459
| true
|
[
"oxide",
"metallic"
] | null |
mp-1038790
|
[
"Mg",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
12,
12
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.751840114593506,
"b": 4.751840114593506,
"c": 9.722448348999023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ce3Mg
|
hard_negative
| false
| null | 0
| 0.093452
| 0.075256
| true
|
[
"metallic"
] | null |
mp-1038916
|
[
"Mg",
"Al"
] |
[
12,
12,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.090942859649658,
"b": 4.090942859649658,
"c": 8.240765571594238,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
MgAl3
|
hard_negative
| false
| null | 0
| 0.025026
| 0.016107
| true
|
[
"metallic"
] | null |
mp-1039229
|
[
"Ca",
"Zn"
] |
[
20,
20,
20,
20,
20,
20,
30,
30
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 5.01811408996582,
"b": 5.01811408996582,
"c": 10.52320384979248,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Ca3Zn
|
hard_negative
| false
| null | 0
| 0.15884
| 0.024939
| true
|
[
"metallic"
] | null |
mp-1039293
|
[
"Mg",
"Cd"
] |
[
12,
12,
12,
12,
12,
12,
48,
48
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.4760050773620605,
"b": 4.4760050773620605,
"c": 8.634148597717285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Mg3Cd
|
hard_negative
| false
| null | 0
| 0.037849
| -0.013019
| true
|
[
"metallic"
] | null |
mp-1039344
|
[
"Sn",
"Bi"
] |
[
50,
50,
50,
50,
50,
50,
83,
83
] | 8
| 2
|
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 4.7025041580200195,
"b": 4.7025041580200195,
"c": 10.566171646118164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
Sn3Bi
|
hard_negative
| false
| null | 0
| 0.107066
| 0.107066
| true
|
[
"metallic"
] | null |
mp-1039347
|
[
"Sn",
"Bi"
] |
[
50,
50,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.25
],
[
0,
0,
0.5
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.75
]
] |
{
"a": 4.701161861419678,
"b": 4.701161861419678,
"c": 11.328089714050293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 139
|
SnBi3
|
hard_negative
| false
| null | 0
| 0.133585
| 0.133585
| true
|
[
"metallic"
] | null |
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