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-558374
|
[
"O",
"Si"
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8,
8,
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8,
8,
8,
8,
8,
8,
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8,
8,
8
] | 72
| 2
|
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{
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}
| 205
|
SiO2
|
general_inorganic
| false
| null | 5.6839
| 0.039755
| -3.233076
| false
|
[
"oxide",
"silicate"
] | null |
mp-562
|
[
"Sb",
"Pt"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78
] | 12
| 2
|
[
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0.5
],
[
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0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
Sb2Pt
|
hard_negative
| false
| null | 0
| 0
| -0.541804
| true
|
[
"metallic"
] | null |
mp-567273
|
[
"I",
"Hf"
] |
[
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53,
53,
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53,
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53,
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] | 40
| 2
|
[
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{
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}
| 205
|
HfI4
|
general_inorganic
| false
| null | 3.2954
| 0.030013
| -1.186596
| false
|
[
"halide"
] | null |
mp-569814
|
[
"Ti",
"Br"
] |
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] | 40
| 2
|
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{
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}
| 205
|
TiBr4
|
general_inorganic
| false
| null | 2.4977
| 0
| -1.658769
| false
|
[
"halide"
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mp-570285
|
[
"Si",
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{
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| 205
|
SiBr4
|
general_inorganic
| false
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| -1.260954
| false
|
[
"halide"
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mp-571246
|
[
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| 205
|
GeBr4
|
general_inorganic
| false
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| false
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[
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mp-614
|
[
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[
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{
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| 205
|
NaO2
|
hard_negative
| false
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| 0.020709
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| true
|
[
"oxide",
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mp-635441
|
[
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| 205
|
SiI4
|
general_inorganic
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[
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mp-680506
|
[
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0.7492250204086304,
0.5200210213661194,
0.5119670033454895
],
[
0.250775009393692,
0.479979008436203,
0.4880329966545105
],
[
0.9880329966545105,
0.24922500550746918,
0.5200210213661194
],
[
0.5200210213661194,
0.9880329966545105,
0.24922500550746918
],
[
0.2379249930381775,
0.7620750069618225,
0.2620750069618225
],
[
0.7507749795913696,
0.020021000877022743,
0.5119670033454895
],
[
0.4880329966545105,
0.24922500550746918,
0.9799789786338806
],
[
0.250775009393692,
0.020021000877022743,
0.9880329966545105
],
[
0.9880329966545105,
0.250775009393692,
0.020021000877022743
]
] |
{
"a": 11.484830856323242,
"b": 11.484830856323242,
"c": 11.484830856323242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
PtCl4
|
hard_negative
| false
| null | 0
| 0.288357
| -0.113976
| true
|
[
"halide",
"metallic"
] | null |
mp-697
|
[
"O",
"Sn"
] |
[
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.33890199661254883,
0.16109800338745117,
0.8389019966125488
],
[
0.16109800338745117,
0.8389019966125488,
0.33890199661254883
],
[
0.8389019966125488,
0.33890199661254883,
0.16109800338745117
],
[
0.6610980033874512,
0.6610980033874512,
0.6610980033874512
],
[
0.33890199661254883,
0.33890199661254883,
0.33890199661254883
],
[
0.16109800338745117,
0.6610980033874512,
0.8389019966125488
],
[
0.8389019966125488,
0.16109800338745117,
0.6610980033874512
],
[
0.6610980033874512,
0.8389019966125488,
0.16109800338745117
]
] |
{
"a": 5.17525577545166,
"b": 5.17525577545166,
"c": 5.17525577545166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
SnO2
|
general_inorganic
| false
| null | 0.5858
| 0.100553
| -2.006929
| false
|
[
"oxide"
] | null |
mp-7139
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.11622700095176697,
0.38377299904823303,
0.6162269711494446
],
[
0.38377299904823303,
0.6162269711494446,
0.11622700095176697
],
[
0.6162269711494446,
0.11622700095176697,
0.38377299904823303
],
[
0.8837730288505554,
0.8837730288505554,
0.8837730288505554
],
[
0.11622700095176697,
0.11622700095176697,
0.11622700095176697
],
[
0.38377299904823303,
0.8837730288505554,
0.6162269711494446
],
[
0.6162269711494446,
0.38377299904823303,
0.8837730288505554
],
[
0.8837730288505554,
0.6162269711494446,
0.38377299904823303
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 5.946560859680176,
"b": 5.946560859680176,
"c": 5.946560859680176,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
N2O
|
general_inorganic
| false
| null | 3.3297
| 1.666056
| 1.323213
| false
|
[
"oxide"
] | null |
mp-730
|
[
"P",
"Pt"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
78,
78,
78,
78
] | 12
| 2
|
[
[
0.39023905992507935,
0.39023905992507935,
0.39023905992507935
],
[
0.10976093262434006,
0.6097609400749207,
0.8902390599250793
],
[
0.8902390599250793,
0.10976093262434006,
0.6097609400749207
],
[
0.6097609400749207,
0.8902390599250793,
0.10976093262434006
],
[
0.6097609400749207,
0.6097609400749207,
0.6097609400749207
],
[
0.8902390599250793,
0.39023905992507935,
0.10976093262434006
],
[
0.10976093262434006,
0.8902390599250793,
0.39023905992507935
],
[
0.39023905992507935,
0.10976093262434006,
0.8902390599250793
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 5.72261381149292,
"b": 5.72261381149292,
"c": 5.72261381149292,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
P2Pt
|
general_inorganic
| false
| null | 1.0186
| 0
| -0.789593
| false
| null | null |
mp-738
|
[
"Sb",
"Au"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79
] | 12
| 2
|
[
[
0.37644094228744507,
0.12355907261371613,
0.8764409422874451
],
[
0.12355907261371613,
0.8764409422874451,
0.37644094228744507
],
[
0.8764409422874451,
0.37644094228744507,
0.12355907261371613
],
[
0.6235590577125549,
0.6235590577125549,
0.6235590577125549
],
[
0.37644094228744507,
0.37644094228744507,
0.37644094228744507
],
[
0.12355907261371613,
0.6235590577125549,
0.8764409422874451
],
[
0.8764409422874451,
0.12355907261371613,
0.6235590577125549
],
[
0.6235590577125549,
0.8764409422874451,
0.12355907261371613
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 6.735690593719482,
"b": 6.735690593719482,
"c": 6.735690593719482,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
Sb2Au
|
hard_negative
| false
| null | 0
| 0
| -0.068975
| true
|
[
"metallic"
] | null |
mp-754
|
[
"Rh",
"Te"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
45,
45,
45,
45
] | 12
| 2
|
[
[
0.36903655529022217,
0.36903655529022217,
0.36903655529022217
],
[
0.13096342980861664,
0.6309634447097778,
0.8690365552902222
],
[
0.8690365552902222,
0.13096342980861664,
0.6309634447097778
],
[
0.6309634447097778,
0.8690365552902222,
0.13096342980861664
],
[
0.6309634447097778,
0.6309634447097778,
0.6309634447097778
],
[
0.8690365552902222,
0.36903655529022217,
0.13096342980861664
],
[
0.13096342980861664,
0.8690365552902222,
0.36903655529022217
],
[
0.36903655529022217,
0.13096342980861664,
0.8690365552902222
],
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
]
] |
{
"a": 6.501351833343506,
"b": 6.501351833343506,
"c": 6.501351833343506,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
Te2Rh
|
hard_negative
| false
| null | 0
| 0.00043
| -0.439411
| true
|
[
"metallic"
] | null |
mp-8484
|
[
"O",
"Zn"
] |
[
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.41258299350738525,
0.08741699904203415,
0.9125829935073853
],
[
0.08741699904203415,
0.9125829935073853,
0.41258299350738525
],
[
0.9125829935073853,
0.41258299350738525,
0.08741699904203415
],
[
0.5874170064926147,
0.5874170064926147,
0.5874170064926147
],
[
0.41258299350738525,
0.41258299350738525,
0.41258299350738525
],
[
0.08741699904203415,
0.5874170064926147,
0.9125829935073853
],
[
0.9125829935073853,
0.08741699904203415,
0.5874170064926147
],
[
0.5874170064926147,
0.9125829935073853,
0.08741699904203415
]
] |
{
"a": 4.957326889038086,
"b": 4.957326889038086,
"c": 4.957326889038086,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
ZnO2
|
general_inorganic
| false
| null | 2.1576
| 0.135489
| -1.058444
| false
|
[
"oxide"
] | null |
mp-8909
|
[
"O",
"Ru"
] |
[
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.35092559456825256,
0.14907440543174744,
0.850925624370575
],
[
0.14907440543174744,
0.850925624370575,
0.35092559456825256
],
[
0.850925624370575,
0.35092559456825256,
0.14907440543174744
],
[
0.649074375629425,
0.649074375629425,
0.649074375629425
],
[
0.35092559456825256,
0.35092559456825256,
0.35092559456825256
],
[
0.14907440543174744,
0.649074375629425,
0.850925624370575
],
[
0.850925624370575,
0.14907440543174744,
0.649074375629425
],
[
0.649074375629425,
0.850925624370575,
0.14907440543174744
]
] |
{
"a": 4.842252731323242,
"b": 4.842252731323242,
"c": 4.842252731323242,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
RuO2
|
hard_negative
| false
| null | 0
| 0.064839
| -1.392823
| true
|
[
"oxide",
"metallic"
] | null |
mp-971632
|
[
"P",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
15,
15,
15,
15,
15,
15,
15,
15
] | 16
| 2
|
[
[
0.34123098850250244,
0.34123098850250244,
0.34123098850250244
],
[
0.15876899659633636,
0.6587690114974976,
0.8412309885025024
],
[
0.8412309885025024,
0.15876899659633636,
0.6587690114974976
],
[
0.6587690114974976,
0.8412309885025024,
0.15876899659633636
],
[
0.6587690114974976,
0.6587690114974976,
0.6587690114974976
],
[
0.8412309885025024,
0.34123098850250244,
0.15876899659633636
],
[
0.15876899659633636,
0.8412309885025024,
0.34123098850250244
],
[
0.34123098850250244,
0.15876899659633636,
0.8412309885025024
],
[
0.14103500545024872,
0.14103500545024872,
0.14103500545024872
],
[
0.3589650094509125,
0.8589649796485901,
0.6410350203514099
],
[
0.6410350203514099,
0.3589650094509125,
0.8589649796485901
],
[
0.8589649796485901,
0.6410350203514099,
0.3589650094509125
],
[
0.8589649796485901,
0.8589649796485901,
0.8589649796485901
],
[
0.6410350203514099,
0.14103500545024872,
0.3589650094509125
],
[
0.3589650094509125,
0.6410350203514099,
0.14103500545024872
],
[
0.14103500545024872,
0.3589650094509125,
0.6410350203514099
]
] |
{
"a": 6.743508815765381,
"b": 6.743508815765381,
"c": 6.743508815765381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
GaP
|
general_inorganic
| false
| null | 0.2108
| 0.169533
| -0.339383
| false
| null | null |
mp-983
|
[
"Se",
"Rh"
] |
[
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.3772727847099304,
0.12272720038890839,
0.8772727847099304
],
[
0.12272720038890839,
0.8772727847099304,
0.3772727847099304
],
[
0.8772727847099304,
0.3772727847099304,
0.12272720038890839
],
[
0.6227272152900696,
0.6227272152900696,
0.6227272152900696
],
[
0.3772727847099304,
0.3772727847099304,
0.3772727847099304
],
[
0.12272720038890839,
0.6227272152900696,
0.8772727847099304
],
[
0.8772727847099304,
0.12272720038890839,
0.6227272152900696
],
[
0.6227272152900696,
0.8772727847099304,
0.12272720038890839
]
] |
{
"a": 6.050324440002441,
"b": 6.050324440002441,
"c": 6.050324440002441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
RhSe2
|
hard_negative
| false
| null | 0
| 0.061116
| -0.455144
| true
|
[
"metallic"
] | null |
mp-988945
|
[
"Al",
"As"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.341499000787735,
0.341499000787735,
0.341499000787735
],
[
0.15850099921226501,
0.6585010290145874,
0.8414989709854126
],
[
0.8414989709854126,
0.15850099921226501,
0.6585010290145874
],
[
0.6585010290145874,
0.8414989709854126,
0.15850099921226501
],
[
0.6585010290145874,
0.6585010290145874,
0.6585010290145874
],
[
0.8414989709854126,
0.341499000787735,
0.15850099921226501
],
[
0.15850099921226501,
0.8414989709854126,
0.341499000787735
],
[
0.341499000787735,
0.15850099921226501,
0.8414989709854126
],
[
0.14120200276374817,
0.14120200276374817,
0.14120200276374817
],
[
0.35879799723625183,
0.8587980270385742,
0.6412019729614258
],
[
0.6412019729614258,
0.35879799723625183,
0.8587980270385742
],
[
0.8587980270385742,
0.6412019729614258,
0.35879799723625183
],
[
0.8587980270385742,
0.8587980270385742,
0.8587980270385742
],
[
0.6412019729614258,
0.14120200276374817,
0.35879799723625183
],
[
0.35879799723625183,
0.6412019729614258,
0.14120200276374817
],
[
0.14120200276374817,
0.35879799723625183,
0.6412019729614258
]
] |
{
"a": 7.0225300788879395,
"b": 7.0225300788879395,
"c": 7.0225300788879395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
AlAs
|
general_inorganic
| false
| null | 1.1898
| 0.149797
| -0.477245
| false
| null | null |
mp-998916
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
],
[
0.4369930028915405,
0.06300699710845947,
0.9369930028915405
],
[
0.06300699710845947,
0.9369930028915405,
0.4369930028915405
],
[
0.9369930028915405,
0.4369930028915405,
0.06300699710845947
],
[
0.5630069971084595,
0.5630069971084595,
0.5630069971084595
],
[
0.4369930028915405,
0.4369930028915405,
0.4369930028915405
],
[
0.06300699710845947,
0.5630069971084595,
0.9369930028915405
],
[
0.9369930028915405,
0.06300699710845947,
0.5630069971084595
],
[
0.5630069971084595,
0.9369930028915405,
0.06300699710845947
]
] |
{
"a": 6.203761100769043,
"b": 6.203761100769043,
"c": 6.203761100769043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 205
|
KO2
|
hard_negative
| false
| null | 0
| 0.062356
| -0.935084
| true
|
[
"oxide",
"metallic"
] | null |
mp-1045
|
[
"O",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
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| 206
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Be3N2
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{
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| 206
|
SiO2
|
general_inorganic
| false
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| false
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[
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mp-555740
|
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{
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| 206
|
SiO2
|
general_inorganic
| false
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[
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mp-565814
|
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{
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| 206
|
Fe2O3
|
general_inorganic
| false
| null | 1.3902
| 0.071299
| -1.635792
| false
|
[
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mp-567841
|
[
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| 206
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Pu2O3
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| 206
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| 206
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| 206
|
Sr3N2
|
general_inorganic
| false
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| 0.03106
| -0.639651
| false
| null | null |
mp-27721
|
[
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[
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33,
33,
33,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
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[
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| 208
|
AsH3
|
hard_negative
| false
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| 0.726922
| 0.726922
| true
|
[
"metallic"
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mp-1008902
|
[
"Sb",
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[
71,
71,
51,
51,
51,
51
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|
[
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0
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| 21
|
LuSb2
|
hard_negative
| false
| null | 0
| 0.42455
| -0.397594
| true
|
[
"metallic"
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mp-1018112
|
[
"Y",
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[
39,
39,
51,
51,
51,
51
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[
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| 21
|
YSb2
|
hard_negative
| false
| null | 0
| 0.495592
| -0.428645
| true
|
[
"metallic"
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mp-1018120
|
[
"Sb",
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[
69,
69,
51,
51,
51,
51
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|
[
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0
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| 21
|
TmSb2
|
hard_negative
| false
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| 0.4577
| -0.403848
| true
|
[
"metallic"
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mp-1018127
|
[
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[
65,
65,
51,
51,
51,
51
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| 21
|
TbSb2
|
hard_negative
| false
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| 0.554671
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[
"metallic"
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mp-1018158
|
[
"Sb",
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[
66,
66,
51,
51,
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51
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| 21
|
DySb2
|
hard_negative
| false
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| 0.544174
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| true
|
[
"metallic"
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mp-1018159
|
[
"Sb",
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[
68,
68,
51,
51,
51,
51
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[
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| 21
|
ErSb2
|
hard_negative
| false
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| 0.467873
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| true
|
[
"metallic"
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mp-1080639
|
[
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V20As11
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] | null |
mp-1218972
|
[
"Sn",
"Sb"
] |
[
50,
50,
50,
50,
50,
50,
51,
51
] | 8
| 2
|
[
[
0,
0,
0.5
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[
0.25,
0.25,
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[
0.75,
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0.5,
0.5
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0.75,
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0.75,
0.2520916759967804
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[
0.5,
0,
0
],
[
0,
0.5,
0
]
] |
{
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"c": 8.396402359008789,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 21
|
Sn3Sb
|
hard_negative
| false
| null | 0
| 0.1218
| 0.1218
| true
|
[
"metallic"
] | null |
mp-1223650
|
[
"In",
"Hg"
] |
[
49,
49,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.5,
0,
0.5
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[
0,
0.5,
0.5
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[
0,
0,
0
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0
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[
0.75,
0.75,
0.7492240071296692
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[
0.75,
0.25,
0.2507759928703308
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] |
{
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"c": 11.379476547241211,
"alpha": 90,
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"gamma": 90
}
| 21
|
InHg3
|
hard_negative
| false
| null | 0
| 0.018781
| 0.013583
| true
|
[
"metallic"
] | null |
mp-1223901
|
[
"In",
"Bi"
] |
[
49,
49,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.5,
0,
0
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[
0,
0.5,
0
],
[
0,
0,
0.5
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0.5,
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0.5
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[
0.75,
0.75,
0.7605500221252441
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[
0.25,
0.75,
0.23944999277591705
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 21
|
InBi3
|
hard_negative
| false
| null | 0
| 0.099948
| 0.064154
| true
|
[
"metallic"
] | null |
mp-24082
|
[
"H",
"Ta"
] |
[
73,
73,
73,
73,
1,
1
] | 6
| 2
|
[
[
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0.25,
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0.75,
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0.7354302406311035
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[
0,
0,
0
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[
0.5,
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0
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] |
{
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"gamma": 90
}
| 21
|
Ta2H
|
hard_negative
| false
| null | 0
| 0
| -0.176831
| true
|
[
"metallic"
] | null |
mp-695817
|
[
"F",
"Sc"
] |
[
21,
21,
9,
9,
9,
9,
9,
9
] | 8
| 2
|
[
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0,
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0
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{
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}
| 21
|
ScF3
|
general_inorganic
| false
| null | 1.8038
| 0.863898
| -3.353968
| false
|
[
"halide"
] | null |
mp-7925
|
[
"Sb",
"Ho"
] |
[
67,
67,
51,
51,
51,
51
] | 6
| 2
|
[
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0
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{
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}
| 21
|
HoSb2
|
hard_negative
| false
| null | 0
| 0.536073
| -0.358926
| true
|
[
"metallic"
] | null |
mp-976920
|
[
"S",
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16,
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{
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| 21
|
Ni9S8
|
hard_negative
| false
| null | 0
| 0
| -0.61098
| true
|
[
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mp-638049
|
[
"O",
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| 210
|
SiO2
|
hard_negative
| false
| null | 0
| 1.744761
| -1.528071
| true
|
[
"oxide",
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mp-558598
|
[
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| 211
|
SiO2
|
hard_negative
| false
| null | 0
| 1.818577
| -1.454255
| true
|
[
"oxide",
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"metallic"
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mp-1102647
|
[
"C",
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[
11,
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| 2
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{
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| 212
|
NaC2
|
hard_negative
| false
| null | 0
| 1.140742
| 1.140742
| true
|
[
"metallic"
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mp-496
|
[
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[
38,
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|
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{
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| 212
|
SrSi2
|
hard_negative
| false
| null | 0
| 0
| -0.407719
| true
|
[
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mp-510746
|
[
"O",
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0.8478500247001648
],
[
0.3743950128555298,
0.7608460187911987,
0.9327419996261597
],
[
0.097850002348423,
0.3332889974117279,
0.1608079969882965
],
[
0.5978500247001648,
0.1667110025882721,
0.8391919732093811
],
[
0.9697949886322021,
0.030205000191926956,
0.5302050113677979
],
[
0.3297559916973114,
0.079755999147892,
0.375
],
[
0.5024319887161255,
0.7962909936904907,
0.04402700066566467
],
[
0.4108079969882965,
0.0832889974117279,
0.6521499752998352
],
[
0.5832890272140503,
0.8478500247001648,
0.5891919732093811
],
[
0.43274199962615967,
0.1256050020456314,
0.23915399610996246
],
[
0.9891539812088013,
0.6243950128555298,
0.6827419996261597
],
[
0.31725800037384033,
0.48915401101112366,
0.8756049871444702
],
[
0.2962909936904907,
0.4559729993343353,
0.4975680112838745
],
[
0.32440099120140076,
0.8244010210037231,
0.6755989789962769
],
[
0.12439499795436859,
0.8172580003738403,
0.010846000164747238
],
[
0.7940269708633423,
0.9537090063095093,
0.7524319887161255
],
[
0.3332889974117279,
0.1608079969882965,
0.097850002348423
],
[
0.06725800037384033,
0.8743950128555298,
0.7391539812088013
],
[
0.625,
0.8297560214996338,
0.4202440083026886
],
[
0.8172580003738403,
0.010846000164747238,
0.12439499795436859
],
[
0.20597299933433533,
0.4537090063095093,
0.7475680112838745
]
] |
{
"a": 16.612281799316406,
"b": 16.612281799316406,
"c": 16.612281799316406,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 212
|
K6Sn25
|
hard_negative
| false
| null | 0.0203
| 0.005425
| -0.140151
| false
| null | null |
mp-7275
|
[
"Si",
"Ba"
] |
[
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14
] | 12
| 2
|
[
[
0.625,
0.375,
0.875
],
[
0.375,
0.875,
0.625
],
[
0.875,
0.625,
0.375
],
[
0.125,
0.125,
0.125
],
[
0.8325859308242798,
0.8325859308242798,
0.8325859308242798
],
[
0.5825859308242798,
0.9174140691757202,
0.08258593827486038
],
[
0.9174140691757202,
0.08258593827486038,
0.5825859308242798
],
[
0.08258593827486038,
0.5825859308242798,
0.9174140691757202
],
[
0.4174140691757202,
0.4174140691757202,
0.4174140691757202
],
[
0.16741405427455902,
0.3325859308242798,
0.6674140691757202
],
[
0.6674140691757202,
0.16741405427455902,
0.3325859308242798
],
[
0.3325859308242798,
0.6674140691757202,
0.16741405427455902
]
] |
{
"a": 6.7601823806762695,
"b": 6.7601823806762695,
"c": 6.7601823806762695,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 212
|
BaSi2
|
hard_negative
| false
| null | 0
| 0.02983
| -0.283063
| true
|
[
"metallic"
] | null |
mp-1180309
|
[
"Al",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.17857080698013306,
0.8214291930198669,
0.32142919301986694
],
[
0.32142919301986694,
0.17857080698013306,
0.8214291930198669
],
[
0.8214291930198669,
0.32142919301986694,
0.17857080698013306
],
[
0.6785708069801331,
0.6785708069801331,
0.6785708069801331
],
[
0.5714291930198669,
0.42857080698013306,
0.9285708069801331
],
[
0.42857080698013306,
0.9285708069801331,
0.5714291930198669
],
[
0.9285708069801331,
0.5714291930198669,
0.42857080698013306
],
[
0.07142920047044754,
0.07142920047044754,
0.07142920047044754
],
[
0.7958791851997375,
0.9541208148002625,
0.375
],
[
0.7041208148002625,
0.04587915912270546,
0.875
],
[
0.20412084460258484,
0.45412084460258484,
0.125
],
[
0.29587915539741516,
0.5458791851997375,
0.625
],
[
0.9541208148002625,
0.375,
0.7958791851997375
],
[
0.04587915912270546,
0.875,
0.7041208148002625
],
[
0.45412084460258484,
0.125,
0.20412084460258484
],
[
0.5458791851997375,
0.625,
0.29587915539741516
],
[
0.375,
0.7958791851997375,
0.9541208148002625
],
[
0.875,
0.7041208148002625,
0.04587915912270546
],
[
0.125,
0.20412084460258484,
0.45412084460258484
],
[
0.625,
0.29587915539741516,
0.5458791851997375
]
] |
{
"a": 6.333471298217773,
"b": 6.333471298217773,
"c": 6.333471298217773,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 213
|
Mn2Al3
|
hard_negative
| false
| null | 0
| 0.028598
| -0.245704
| true
|
[
"metallic"
] | null |
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