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-568404
|
[
"Li",
"Al"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13,
13,
13,
13,
13
] | 26
| 2
|
[
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0.21462857723236084
],
[
0.8495894074440002,
0,
0.7853714227676392
]
] |
{
"a": 18.66939353942871,
"b": 4.448272705078125,
"c": 5.362807750701904,
"alpha": 90,
"beta": 105.57276916503906,
"gamma": 90
}
| 12
|
Li9Al4
|
hard_negative
| true
| 18
| 0
| 0
| -0.168604
| true
|
[
"li",
"metallic"
] | null |
mp-568746
|
[
"Pd",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46
] | 12
| 2
|
[
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]
] |
{
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"c": 5.753219127655029,
"alpha": 90,
"beta": 103.86951446533203,
"gamma": 90
}
| 12
|
Bi2Pd
|
hard_negative
| false
| null | 0
| 0.001186
| -0.198453
| true
|
[
"metallic"
] | null |
mp-568758
|
[
"Br",
"Bi"
] |
[
83,
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83,
83,
83,
83,
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83,
83,
83,
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35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 32
| 2
|
[
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0.6412685513496399,
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] |
{
"a": 14.018017768859863,
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"c": 20.75387191772461,
"alpha": 90,
"beta": 107.70912170410156,
"gamma": 90
}
| 12
|
BiBr
|
general_inorganic
| false
| null | 0.7864
| 0.038713
| -0.742962
| false
|
[
"halide"
] | null |
mp-569141
|
[
"Te",
"Lu"
] |
[
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 90
| 2
|
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] |
{
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"c": 20.956003189086914,
"alpha": 90,
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"gamma": 90
}
| 12
|
Lu11Te4
|
hard_negative
| false
| null | 0
| 0
| -0.732502
| true
|
[
"metallic"
] | null |
mp-569318
|
[
"Ni",
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[
0.8647230267524719,
0.6706609725952148,
0.5943639874458313
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[
0.13527700304985046,
0.32933899760246277,
0.4056360125541687
],
[
0,
0.665166974067688,
0
]
] |
{
"a": 4.877427577972412,
"b": 8.43733024597168,
"c": 10.12971305847168,
"alpha": 90,
"beta": 99.2791748046875,
"gamma": 90
}
| 12
|
PuNi4
|
hard_negative
| false
| null | 0
| 0.009271
| -0.118165
| true
|
[
"metallic"
] | null |
mp-569410
|
[
"P",
"Cl"
] |
[
15,
15,
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36
| 2
|
[
[
0.7654718160629272,
0.5,
0.7881423234939575
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[
0.7345281839370728,
0,
0.2118576467037201
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[
0.5,
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0.5
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0.26547181606292725,
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0.7881423234939575
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0.23452818393707275,
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0.5
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0.8382595181465149,
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0.9588737487792969,
0.6821142435073853,
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0.6488546133041382,
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0.8532217144966125,
0.6911970376968384,
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0.6617404818534851,
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0.5621512532234192
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0.5411262512207031,
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0.9588737487792969,
0.31788578629493713,
0.30506446957588196
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0.7965609431266785,
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0.06817618757486343
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0.6467782855033875,
0.8088029623031616,
0.15943187475204468
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0.8511453866958618,
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0.45770546793937683
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0.5411262512207031,
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0.8532217144966125,
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0.5,
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0
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[
0.6467782855033875,
0.19119703769683838,
0.15943187475204468
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0.3382594883441925,
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0.4378487765789032
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0.4588737487792969,
0.18211421370506287,
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0.1488545835018158,
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0.5422945022583008
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0.35322171449661255,
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0.04112625867128372,
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0.4588737487792969,
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0.29656094312667847,
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0.14677830040454865,
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0.9318237900733948
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[
0.3511454164981842,
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0.45770546793937683
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[
0.04112625867128372,
0.31788578629493713,
0.6949355006217957
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[
0.35322171449661255,
0.8088029623031616,
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[
0,
0,
0
],
[
0.14677830040454865,
0.6911970376968384,
0.15943187475204468
]
] |
{
"a": 14.855907440185547,
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"c": 9.050060272216797,
"alpha": 90,
"beta": 122.5982437133789,
"gamma": 90
}
| 12
|
PCl5
|
general_inorganic
| false
| null | 1.7516
| 0
| -0.650811
| false
|
[
"halide"
] | null |
mp-569766
|
[
"Te",
"I"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
0.6207008957862854,
0.5,
0.821342945098877
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[
0.7603351473808289,
0,
0.846145749092102
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[
0.23966485261917114,
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0.15385426580905914
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[
0.3792991042137146,
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0.17865708470344543
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[
0.120700903236866,
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0.821342945098877
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[
0.26033514738082886,
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0.846145749092102
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0.7396648526191711,
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0.15385426580905914
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0.8792991042137146,
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0.17865708470344543
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0.5264320373535156,
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0.19274982810020447
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[
0.32868656516075134,
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0.42939555644989014
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[
0.6713134050369263,
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0.5706044435501099
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[
0.47356799244880676,
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0.8072501420974731
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[
0.026432020589709282,
0.5,
0.19274982810020447
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[
0.8286865949630737,
0.5,
0.42939555644989014
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[
0.17131343483924866,
0.5,
0.5706044435501099
],
[
0.9735679626464844,
0.5,
0.8072501420974731
]
] |
{
"a": 15.984879493713379,
"b": 4.241311550140381,
"c": 12.58432674407959,
"alpha": 90,
"beta": 129.2825469970703,
"gamma": 90
}
| 12
|
TeI
|
general_inorganic
| false
| null | 0.7871
| 0
| -0.271386
| false
|
[
"halide"
] | null |
mp-569867
|
[
"P",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32
| 2
|
[
[
0.042700499296188354,
0,
0.7404468059539795
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[
0.7067404389381409,
0,
0.7768647074699402
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[
0.29325953125953674,
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0.223135307431221
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0.2595531940460205
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0.20674045383930206,
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0.7932595610618591,
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0.45729950070381165,
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0.2595531940460205
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0.32797691226005554,
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0.8394964933395386
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0.6515054702758789,
0.25211286544799805,
0.4866751730442047
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0.41475769877433777,
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0.6337806582450867
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0.6720230579376221,
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0.16050352156162262
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0.3484945595264435,
0.747887134552002,
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0.5852422714233398,
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0.36621934175491333
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[
0.4027732312679291,
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0.9762469530105591
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[
0.6515054702758789,
0.747887134552002,
0.4866751730442047
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0.5972267389297485,
0.7636405825614929,
0.02375303953886032
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0.4027732312679291,
0.2363593876361847,
0.9762469530105591
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[
0.09722675383090973,
0.7363594174385071,
0.02375303953886032
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[
0.8484945297241211,
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0.5133247971534729
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[
0.8279769420623779,
0.5,
0.8394964933395386
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[
0.1515054553747177,
0.752112865447998,
0.4866751730442047
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0.9147577285766602,
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0.6337806582450867
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[
0.17202307283878326,
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0.16050352156162262
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[
0.8484945297241211,
0.24788711965084076,
0.5133247971534729
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[
0.08524230122566223,
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0.36621934175491333
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[
0.9027732610702515,
0.2636406123638153,
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[
0.1515054553747177,
0.24788711965084076,
0.4866751730442047
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[
0.09722675383090973,
0.2636406123638153,
0.02375303953886032
],
[
0.9027732610702515,
0.7363594174385071,
0.9762469530105591
]
] |
{
"a": 11.535598754882812,
"b": 7.437016010284424,
"c": 8.616545677185059,
"alpha": 90,
"beta": 103.87181854248047,
"gamma": 90
}
| 12
|
SrP3
|
general_inorganic
| false
| null | 0.378
| 0
| -0.754675
| false
| null | null |
mp-570219
|
[
"Br",
"In"
] |
[
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 16
| 2
|
[
[
0.5,
0.666595458984375,
0
],
[
0.5,
0.3334045708179474,
0
],
[
0,
0.1665954291820526,
0
],
[
0,
0.833404541015625,
0
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[
0.7756654620170593,
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0.7624359130859375
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[
0.7516488432884216,
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0.22433455288410187,
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0.2375640869140625
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0.24835114181041718,
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0.7639420032501221
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0.7516488432884216,
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0.23605798184871674
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0.24835114181041718,
0.8245263695716858,
0.7639420032501221
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[
0.27566543221473694,
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0.7624359130859375
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[
0.251648873090744,
0.3245263993740082,
0.23605798184871674
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[
0.7243345379829407,
0.5,
0.2375640869140625
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[
0.7483511567115784,
0.6754736304283142,
0.7639420032501221
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[
0.251648873090744,
0.6754736304283142,
0.23605798184871674
],
[
0.7483511567115784,
0.3245263993740082,
0.7639420032501221
]
] |
{
"a": 6.8112616539001465,
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"c": 6.907731056213379,
"alpha": 90,
"beta": 108.4817886352539,
"gamma": 90
}
| 12
|
InBr3
|
general_inorganic
| false
| null | 2.489
| 0
| -1.239028
| false
|
[
"halide"
] | null |
mp-570325
|
[
"Se",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34
] | 16
| 2
|
[
[
0.9668829441070557,
0,
0.7111174464225769
],
[
0.5331170558929443,
0.5,
0.2888825833797455
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[
0.6497799158096313,
0,
0.013614130206406116
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[
0.8502200841903687,
0.5,
0.9863858819007874
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[
0.4668829143047333,
0.5,
0.7111174464225769
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[
0.03311707824468613,
0,
0.2888825833797455
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[
0.14977990090847015,
0.5,
0.013614130206406116
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[
0.35022011399269104,
0,
0.9863858819007874
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[
0.601532518863678,
0,
0.7242803573608398
],
[
0.8323289752006531,
0.5,
0.6985553503036499
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[
0.6676710247993469,
0,
0.3014446198940277
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[
0.898467481136322,
0.5,
0.27571964263916016
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[
0.10153251141309738,
0.5,
0.7242803573608398
],
[
0.3323289752006531,
0,
0.6985553503036499
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[
0.16767102479934692,
0.5,
0.3014446198940277
],
[
0.398467481136322,
0,
0.27571964263916016
]
] |
{
"a": 12.586103439331055,
"b": 3.7230639457702637,
"c": 8.61906623840332,
"alpha": 90,
"beta": 102.216552734375,
"gamma": 90
}
| 12
|
AuSe
|
hard_negative
| false
| null | 0
| 0.003812
| -0.136407
| true
|
[
"metallic"
] | null |
mp-570562
|
[
"Te",
"Pt"
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
78,
78,
78,
78,
78,
78,
78,
78
] | 20
| 2
|
[
[
0.7654839754104614,
0,
0.2707439959049225
],
[
0.5361620187759399,
0.5,
0.1111920028924942
],
[
0.6488040089607239,
0.5,
0.4270870089530945
],
[
0.7345160245895386,
0.5,
0.7292559742927551
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[
0.9638379812240601,
0,
0.888808012008667
],
[
0.8511959910392761,
0,
0.5729129910469055
],
[
0.2654840052127838,
0.5,
0.2707439959049225
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[
0.03616200014948845,
0,
0.1111920028924942
],
[
0.14880399405956268,
0,
0.4270870089530945
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[
0.2345159947872162,
0,
0.7292559742927551
],
[
0.46383801102638245,
0.5,
0.888808012008667
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[
0.3511959910392761,
0.5,
0.5729129910469055
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[
0.9576830267906189,
0.5,
0.34988000988960266
],
[
0.5423169732093811,
0,
0.6501200199127197
],
[
0.6529579758644104,
0,
0.9579349756240845
],
[
0.8470420241355896,
0.5,
0.04206499829888344
],
[
0.4576829969882965,
0,
0.34988000988960266
],
[
0.04231699928641319,
0.5,
0.6501200199127197
],
[
0.1529580056667328,
0.5,
0.9579349756240845
],
[
0.3470419943332672,
0,
0.04206499829888344
]
] |
{
"a": 7.032254219055176,
"b": 4.057712078094482,
"c": 17.729894638061523,
"alpha": 90,
"beta": 97.33820343017578,
"gamma": 90
}
| 12
|
Te3Pt2
|
hard_negative
| false
| null | 0
| 0.004561
| -0.432371
| true
|
[
"metallic"
] | null |
mp-570629
|
[
"Ru",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 28
| 2
|
[
[
0.7501378059387207,
0.8650132417678833,
0.8419001698493958
],
[
0.3525973856449127,
0,
0.7288821339607239
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[
0.2498621642589569,
0.1349867433309555,
0.15809983015060425
],
[
0.2498621642589569,
0.8650132417678833,
0.15809983015060425
],
[
0.5,
0.3361343741416931,
0.5
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[
0.6474025845527649,
0,
0.2711178660392761
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[
0.5,
0.6638656258583069,
0.5
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[
0.7501378059387207,
0.1349867433309555,
0.8419001698493958
],
[
0.2501378357410431,
0.3650132417678833,
0.8419001698493958
],
[
0.8525974154472351,
0.5,
0.7288821339607239
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[
0.7498621940612793,
0.6349867582321167,
0.15809983015060425
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[
0.7498621940612793,
0.3650132417678833,
0.15809983015060425
],
[
0,
0.8361343741416931,
0.5
],
[
0.14740261435508728,
0.5,
0.2711178660392761
],
[
0,
0.16386564075946808,
0.5
],
[
0.2501378357410431,
0.6349867582321167,
0.8419001698493958
],
[
0.6280028223991394,
0.7981573939323425,
0.25165408849716187
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[
0.9878326654434204,
0,
0.741949737071991
],
[
0.6280028223991394,
0.20184262096881866,
0.25165408849716187
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[
0.3719971776008606,
0.7981573939323425,
0.7483459115028381
],
[
0.012167340144515038,
0,
0.25805026292800903
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[
0.3719971776008606,
0.20184262096881866,
0.7483459115028381
],
[
0.1280028373003006,
0.29815739393234253,
0.25165408849716187
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[
0.4878326654434204,
0.5,
0.741949737071991
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[
0.1280028373003006,
0.7018426060676575,
0.25165408849716187
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[
0.8719971776008606,
0.29815739393234253,
0.7483459115028381
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[
0.5121673345565796,
0.5,
0.25805026292800903
],
[
0.8719971776008606,
0.7018426060676575,
0.7483459115028381
]
] |
{
"a": 8.602869033813477,
"b": 13.263675689697266,
"c": 5.924753189086914,
"alpha": 90,
"beta": 114.95745849609375,
"gamma": 90
}
| 12
|
Ce4Ru3
|
hard_negative
| false
| null | 0
| 0
| -0.371324
| true
|
[
"metallic"
] | null |
mp-570920
|
[
"Fe",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
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| 2
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{
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| 12
|
Ga5Fe6
|
hard_negative
| false
| null | 0
| 0.031207
| -0.146218
| true
|
[
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mp-571060
|
[
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| 12
|
In9Pt13
|
hard_negative
| false
| null | 0
| 0.049124
| -0.535437
| true
|
[
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mp-571247
|
[
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| 12
|
Al3Mo
|
hard_negative
| false
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| 0
| -0.363495
| true
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[
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mp-571256
|
[
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{
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"c": 6.189085960388184,
"alpha": 90,
"beta": 96.00431060791016,
"gamma": 90
}
| 12
|
MoCl5
|
hard_negative
| false
| null | 0
| 0.00019
| -0.935718
| true
|
[
"halide",
"metallic"
] | null |
mp-571258
|
[
"I",
"Er"
] |
[
68,
68,
68,
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68,
68,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 26
| 2
|
[
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{
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"gamma": 90
}
| 12
|
Er6I7
|
hard_negative
| false
| null | 0
| 0.082768
| -1.085636
| true
|
[
"halide",
"metallic"
] | null |
mp-571377
|
[
"Cl",
"Ti"
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[
22,
22,
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22,
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 48
| 2
|
[
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{
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}
| 12
|
TiCl3
|
hard_negative
| false
| null | 0
| 0.025327
| -1.781855
| true
|
[
"halide",
"metallic"
] | null |
mp-573
|
[
"Ni",
"Se"
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[
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34
] | 14
| 2
|
[
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0.8650473356246948,
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] |
{
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"alpha": 90,
"beta": 119.98692321777344,
"gamma": 90
}
| 12
|
Ni3Se4
|
hard_negative
| false
| null | 0
| 0.045997
| -0.31333
| true
|
[
"metallic"
] | null |
mp-573810
|
[
"Te",
"U"
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[
92,
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92,
92,
92,
92,
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52,
52,
52,
52,
52,
52,
52,
52,
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| 2
|
[
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
U2Te5
|
hard_negative
| false
| null | 0
| 0.045638
| -0.896093
| true
|
[
"metallic"
] | null |
mp-580931
|
[
"Mg",
"Zn"
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[
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12,
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30,
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30,
30,
30,
30,
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30,
30,
30,
30,
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] | 48
| 2
|
[
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{
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}
| 12
|
MgZn5
|
hard_negative
| false
| null | 0
| 0.03014
| -0.037179
| true
|
[
"metallic"
] | null |
mp-583168
|
[
"Na",
"Sn"
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[
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
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] | 48
| 2
|
[
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NaSn2
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Bi4I
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| 12
|
SiO2
|
general_inorganic
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[
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mp-618813
|
[
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| 12
|
Gd2Br3
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general_inorganic
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mp-632413
|
[
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| 12
|
CoCl2
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hard_negative
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[
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mp-634867
|
[
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| 12
|
TiF3
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hard_negative
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[
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mp-636946
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| 12
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Fe6Ge5
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mp-637631
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| 12
|
Tm15S22
|
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[
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mp-638253
|
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| 12
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EuIn4
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hard_negative
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[
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mp-641509
|
[
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| 12
|
In9Ni13
|
hard_negative
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mp-642644
|
[
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| 12
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V2H
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hard_negative
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mp-643084
|
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| 12
|
Gd2O3
|
general_inorganic
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mp-643542
|
[
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| 12
|
CaGe2
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hard_negative
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mp-644514
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| 12
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MnO2
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mp-646039
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| 12
|
In7Cu10
|
hard_negative
| false
| null | 0
| 0
| -0.043822
| true
|
[
"metallic"
] | null |
mp-647924
|
[
"O",
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| 2
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| 12
|
Eu2O3
|
hard_negative
| false
| null | 0
| 0.011705
| -3.433468
| true
|
[
"oxide",
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mp-654801
|
[
"O",
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[
29,
29,
8,
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| 12
|
CuO2
|
hard_negative
| false
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| 0.309637
| -0.400261
| false
|
[
"oxide"
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mp-655547
|
[
"O",
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| 12
|
Pb2O3
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hard_negative
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[
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mp-662804
|
[
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| 12
|
Sm10Pd21
|
hard_negative
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| 0
| -0.875452
| true
|
[
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mp-676024
|
[
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| 12
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| 12
|
V23Se40
|
hard_negative
| false
| null | 0
| 0.03251
| -0.869185
| true
|
[
"metallic"
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mp-690772
|
[
"S",
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{
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| 12
|
V5S8
|
hard_negative
| false
| null | 0
| 0.037621
| -1.247409
| true
|
[
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mp-6950
|
[
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| 2
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{
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| 12
|
BaSb3
|
hard_negative
| false
| null | 0
| 0.090126
| -0.547406
| true
|
[
"metallic"
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mp-696673
|
[
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{
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| 12
|
Cr7Se8
|
hard_negative
| false
| null | 0
| 0.064717
| -0.655663
| true
|
[
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mp-7048
|
[
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0.43309488892555237
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[
0.6734907627105713,
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{
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"alpha": 90,
"beta": 104.06324768066406,
"gamma": 90
}
| 12
|
Al2O3
|
general_inorganic
| false
| null | 4.4553
| 0.01716
| -3.409391
| false
|
[
"oxide"
] | null |
mp-714883
|
[
"O",
"Mo"
] |
[
42,
42,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
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[
0.5,
0.5,
0
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[
0.7353900074958801,
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0.7902209758758545
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0.20977899432182312
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[
0.7646099925041199,
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{
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"alpha": 90,
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"gamma": 90
}
| 12
|
MoO2
|
general_inorganic
| false
| null | 0.9817
| 0.209948
| -1.811608
| false
|
[
"oxide"
] | null |
mp-714944
|
[
"O",
"V"
] |
[
23,
23,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
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0.7989199757575989
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0.2383289933204651,
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0.20107999444007874
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{
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"alpha": 90,
"beta": 107.9162826538086,
"gamma": 90
}
| 12
|
VO2
|
general_inorganic
| false
| null | 1.0677
| 0.180323
| -2.342145
| false
|
[
"oxide"
] | null |
mp-715614
|
[
"O",
"Fe"
] |
[
26,
26,
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26,
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26,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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0.49451199173927307
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{
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"gamma": 90
}
| 12
|
Fe3O4
|
hard_negative
| false
| null | 0
| 0.465722
| -1.17692
| true
|
[
"oxide",
"metallic"
] | null |
mp-720166
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 14
| 2
|
[
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[
0.3059439957141876,
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0.36951398849487305
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] |
{
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}
| 12
|
V2O5
|
general_inorganic
| false
| null | 1.3794
| 0.127544
| -2.161478
| false
|
[
"oxide"
] | null |
mp-726184
|
[
"S",
"Pb"
] |
[
82,
82,
82,
82,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.767573356628418,
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0.08622603118419647
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0.23242662847042084,
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0.9137739539146423
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0.07484348863363266
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[
0.23399491608142853,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 12
|
PbS
|
general_inorganic
| false
| null | 1.7194
| 0.058973
| -0.725077
| false
|
[
"sulfide"
] | null |
mp-7281
|
[
"Ni",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
28,
28,
28,
28,
28,
28,
28,
28
] | 20
| 2
|
[
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0.35529693961143494,
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0.6362019777297974
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0.14470307528972626,
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0.36379802227020264
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{
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}
| 12
|
Dy3Ni2
|
hard_negative
| false
| null | 0
| 0
| -0.35884
| true
|
[
"metallic"
] | null |
mp-7291
|
[
"P",
"Cr"
] |
[
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
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{
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}
| 12
|
CrP2
|
hard_negative
| false
| null | 0
| 0.001483
| -0.326076
| true
|
[
"metallic"
] | null |
mp-731864
|
[
"O",
"Si"
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[
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] | 76
| 2
|
[
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| 12
|
Si6O13
|
hard_negative
| false
| null | 0.0088
| 0.199692
| -2.900885
| false
|
[
"oxide",
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mp-753593
|
[
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| 12
|
Ti10O13
|
hard_negative
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[
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mp-754698
|
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| 12
|
NbO2
|
hard_negative
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[
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mp-754800
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| 12
|
Ni3O4
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hard_negative
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[
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mp-754806
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| 12
|
Ni5O6
|
hard_negative
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[
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mp-755411
|
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| 12
|
VO2
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general_inorganic
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mp-755769
|
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ZrO2
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| 12
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MnF3
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B8O
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NbAs2
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V12O29
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| 12
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Mn15O32
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hard_negative
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mp-777698
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| 12
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V2O3
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mp-7808
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BaP3
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| 12
|
VO3
|
hard_negative
| false
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| 0.339527
| -1.663367
| false
|
[
"oxide"
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mp-850032
|
[
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| 12
|
Fe3S4
|
hard_negative
| false
| null | 0
| 0.176444
| -0.619583
| true
|
[
"sulfide",
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mp-863316
|
[
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| 12
|
FeO3
|
general_inorganic
| false
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| 0.540372
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[
"oxide"
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mp-9305
|
[
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| 12
|
Mn4As3
|
hard_negative
| false
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| 0.054723
| -0.17248
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[
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mp-9548
|
[
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| 12
|
GeAs
|
general_inorganic
| false
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| 0
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mp-964
|
[
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| 12
|
Cr3S4
|
hard_negative
| false
| null | 0
| 0.000504
| -0.94557
| true
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[
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mp-971673
|
[
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| 12
|
BiS2
|
general_inorganic
| false
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| 0.018466
| -0.327047
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[
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mp-975
|
[
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0.4107924699783325,
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0.19117052853107452
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0.271802693605423,
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0.271802693605423,
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[
0.6087129712104797,
0.13789056241512299,
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] |
{
"a": 13.67715835571289,
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"alpha": 90,
"beta": 95.4134292602539,
"gamma": 90
}
| 12
|
SF6
|
general_inorganic
| false
| null | 5.9124
| 0
| -1.853383
| false
|
[
"sulfide",
"halide"
] | null |
mp-976262
|
[
"Li",
"Mg"
] |
[
3,
3,
3,
3,
3,
3,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0.6575217843055725,
0.5,
0.8491050004959106
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0,
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0
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[
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0.8491050004959106
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0
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0.15089501440525055
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0.6744227409362793,
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0.3131827116012573
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0.5
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0.6868172883987427
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0.1744227558374405,
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[
0.5,
0,
0.5
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[
0.3255772292613983,
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{
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"c": 7.156593322753906,
"alpha": 90,
"beta": 108.91368865966797,
"gamma": 90
}
| 12
|
LiMg
|
hard_negative
| true
| 6
| 0
| 0.011206
| -0.041007
| true
|
[
"li",
"metallic"
] | null |
mp-980663
|
[
"Mg",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
12,
12,
12,
12
] | 12
| 2
|
[
[
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0.9178649187088013
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0.5847259759902954
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[
0.3130949139595032,
0.5,
0.4152739942073822
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] |
{
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"alpha": 90,
"beta": 112.22832489013672,
"gamma": 90
}
| 12
|
Yb2Mg
|
hard_negative
| false
| null | 0
| 0.043397
| -0.018553
| true
|
[
"metallic"
] | null |
mp-981252
|
[
"Mg",
"Y"
] |
[
39,
39,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 12
| 2
|
[
[
0,
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0.5
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[
0.5,
0,
0.5
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[
0.32400834560394287,
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0.8461312651634216
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0.17599165439605713,
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0.3289647400379181
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0.8240083456039429,
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0.6710352897644043
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0.6725399494171143,
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0
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[
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0,
0.15386871993541718
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[
0.6759916543960571,
0.5,
0.3289647400379181
]
] |
{
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"alpha": 90,
"beta": 107.87029266357422,
"gamma": 90
}
| 12
|
YMg5
|
hard_negative
| false
| null | 0
| 0.052543
| 0.014211
| true
|
[
"metallic"
] | null |
mp-9907
|
[
"As",
"Sr"
] |
[
38,
38,
38,
38,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
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0.33489546179771423
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0.8360651135444641,
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0.6651045680046082
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0.6639348864555359,
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0.33489546179771423
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0.3360650837421417,
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0.6651045680046082
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0.13885334134101868,
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0.21113531291484833
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0.6388533711433411,
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0.8070357441902161
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[
0.3611466586589813,
0.7666828036308289,
0.19296425580978394
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] |
{
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"alpha": 90,
"beta": 112.8096694946289,
"gamma": 90
}
| 12
|
SrAs3
|
hard_negative
| false
| null | 0
| 0
| -0.720469
| true
|
[
"metallic"
] | null |
mp-9923
|
[
"P",
"V"
] |
[
23,
23,
23,
23,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
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0.15653863549232483,
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0.14228510856628418,
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0.8577148914337158,
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0,
0.5969521403312683
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[
0.6005195379257202,
0,
0.4030478596687317
]
] |
{
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"c": 7.155318260192871,
"alpha": 90,
"beta": 119.24739837646484,
"gamma": 90
}
| 12
|
VP2
|
hard_negative
| false
| null | 0
| 0
| -0.632633
| true
|
[
"metallic"
] | null |
mp-998914
|
[
"O",
"K"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.6157175302505493,
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0.3301258981227875
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0.7966220378875732,
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[
0.9079505801200867,
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] |
{
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}
| 12
|
K2O
|
general_inorganic
| false
| null | 0.8801
| 0.04115
| -1.192728
| false
|
[
"oxide"
] | null |
mp-10004
|
[
"P",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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42,
42,
42,
42,
42,
42,
42,
15,
15,
15,
15,
15,
15,
15,
15
] | 32
| 2
|
[
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{
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}
| 121
|
Mo3P
|
hard_negative
| false
| null | 0
| 0
| -0.348592
| true
|
[
"metallic"
] | null |
mp-1080256
|
[
"Se",
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[
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] | 48
| 2
|
[
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| 121
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CeSe2
|
general_inorganic
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mp-1180489
|
[
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| 121
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LiN
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hard_negative
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mp-1180520
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| 121
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LiS
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mp-1188413
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| 121
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Zr3Rh
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mp-1205436
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| 121
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Fe3C
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mp-1209828
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| 121
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PW3
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mp-1215747
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Yb4S7
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mp-1223154
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
La4S7
|
hard_negative
| false
| null | 0
| 0.080275
| -2.228573
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1524458
|
[
"O",
"Os"
] |
[
76,
76,
8,
8,
8,
8,
8,
8,
8,
8
] | 10
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7825745344161987,
0.7825745344161987,
0.8739719986915588
],
[
0.21742549538612366,
0.21742549538612366,
0.8739719986915588
],
[
0.7174254655838013,
0.28257450461387634,
0.6260280013084412
],
[
0.28257450461387634,
0.7174254655838013,
0.6260280013084412
],
[
0.28257450461387634,
0.28257450461387634,
0.37397199869155884
],
[
0.7174254655838013,
0.7174254655838013,
0.37397199869155884
],
[
0.21742549538612366,
0.7825745344161987,
0.12602801620960236
],
[
0.7825745344161987,
0.21742549538612366,
0.12602801620960236
]
] |
{
"a": 4.5387372970581055,
"b": 4.5387372970581055,
"c": 7.9318437576293945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 121
|
OsO4
|
general_inorganic
| false
| null | 3.1633
| 0
| -1.529193
| false
|
[
"oxide"
] | null |
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