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-567604
|
[
"Ge",
"Br"
] |
[
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 20
| 2
|
[
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0.928541898727417,
0.8584268689155579
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0.571458101272583,
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0.6415731310844421
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0.07145810127258301,
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0.9329023361206055,
0.6886724829673767
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0.1886724829673767
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0.8113275170326233
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0.19272947311401367,
0.3852037489414215,
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],
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0.4282434582710266,
0.06709767878055573,
0.3113275170326233
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0.9223514795303345,
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0.470537006855011
],
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0.6147962212562561,
0.9139572978019714
],
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0.19272947311401367,
0.11479625105857849,
0.5860427021980286
],
[
0.07764852046966553,
0.5818456411361694,
0.6989529728889465
],
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0.9223514795303345,
0.08184567093849182,
0.8010470271110535
],
[
0.07764852046966553,
0.9181543588638306,
0.19895298779010773
],
[
0.6984369158744812,
0.08670397102832794,
0.02946300059556961
],
[
0.6984369158744812,
0.41329604387283325,
0.529462993144989
]
] |
{
"a": 10.426301002502441,
"b": 6.883937358856201,
"c": 10.625528335571289,
"alpha": 90,
"beta": 102.77220916748047,
"gamma": 90
}
| 14
|
GeBr4
|
general_inorganic
| false
| null | 2.9329
| 0.000976
| -1.061007
| false
|
[
"halide"
] | null |
mp-567789
|
[
"In",
"I"
] |
[
49,
49,
49,
49,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 16
| 2
|
[
[
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0.9987885355949402,
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],
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0.7946040630340576,
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0.2053959220647812,
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0.7946040630340576,
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],
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0.21740968525409698
],
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0.665738046169281,
0.7373095154762268,
0.7825903296470642
],
[
0.99932461977005,
0.7318134307861328,
0.6201096773147583
],
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0.6641485691070557,
0.26451173424720764,
0.05319875106215477
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0.99932461977005,
0.7681865692138672,
0.12010969966650009
],
[
0.33585143089294434,
0.73548823595047,
0.9468012452125549
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0.3342619836330414,
0.23730948567390442,
0.7174096703529358
],
[
0.6641485691070557,
0.23548826575279236,
0.5531987547874451
],
[
0.0006753699854016304,
0.2318134605884552,
0.8798903226852417
]
] |
{
"a": 10.026154518127441,
"b": 6.313365936279297,
"c": 12.417168617248535,
"alpha": 90,
"beta": 107.53129577636719,
"gamma": 90
}
| 14
|
InI3
|
general_inorganic
| false
| null | 2.2833
| 0
| -0.781013
| false
|
[
"halide"
] | null |
mp-567998
|
[
"Cl",
"I"
] |
[
53,
53,
53,
53,
53,
53,
53,
53,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0.36156803369522095,
0.07056193053722382,
0.2855489253997803
],
[
0.861568033695221,
0.4294380843639374,
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0.8931079506874084,
0.14163433015346527,
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0.13843196630477905,
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0.18139727413654327
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0.638431966304779,
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0.7144510746002197
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0.39310795068740845,
0.3583656847476959,
0.8186027407646179
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0.6068920493125916,
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0.18139727413654327
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0.845462441444397,
0.22765031456947327,
0.45531797409057617
],
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0.34546247124671936,
0.27234968543052673,
0.45531797409057617
],
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0.15453752875328064,
0.7723497152328491,
0.5446820259094238
],
[
0.3817574977874756,
0.8319005966186523,
0.09190482646226883
],
[
0.6182425022125244,
0.16809940338134766,
0.9080951809883118
],
[
0.11824250966310501,
0.33190059661865234,
0.9080951809883118
],
[
0.654537558555603,
0.7276502847671509,
0.5446820259094238
],
[
0.8817574977874756,
0.6680994033813477,
0.09190482646226883
]
] |
{
"a": 11.8623685836792,
"b": 4.418178081512451,
"c": 12.565495491027832,
"alpha": 90,
"beta": 114.50006866455078,
"gamma": 90
}
| 14
|
ICl
|
general_inorganic
| false
| null | 1.8522
| 0
| -0.464541
| false
|
[
"halide"
] | null |
mp-568080
|
[
"P",
"Ce"
] |
[
58,
58,
58,
58,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.9194618463516235,
0.31711840629577637,
0.14008070528507233
],
[
0.08053816109895706,
0.6828815937042236,
0.8599193096160889
],
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0.08053816109895706,
0.8171184062957764,
0.35991930961608887
],
[
0.9194618463516235,
0.18288159370422363,
0.6400806903839111
],
[
0.4681043028831482,
0.8378245234489441,
0.6647635102272034
],
[
0.5318956971168518,
0.1621754765510559,
0.33523648977279663
],
[
0.30683693289756775,
0.378484308719635,
0.45265182852745056
],
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0.6931630373001099,
0.878484308719635,
0.047348178923130035
],
[
0.4681043028831482,
0.6621754765510559,
0.16476352512836456
],
[
0.30683693289756775,
0.12151569128036499,
0.9526517987251282
],
[
0.6931630373001099,
0.621515691280365,
0.5473482012748718
],
[
0.5318956971168518,
0.3378245234489441,
0.8352364897727966
]
] |
{
"a": 4.080183506011963,
"b": 6.565821170806885,
"c": 10.143865585327148,
"alpha": 90,
"beta": 105.93402099609375,
"gamma": 90
}
| 14
|
CeP2
|
hard_negative
| false
| null | 0
| 0.002965
| -1.19435
| true
|
[
"metallic"
] | null |
mp-568483
|
[
"Cl",
"Nb"
] |
[
41,
41,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 24
| 2
|
[
[
0.7823013663291931,
0.8611944317817688,
0.33669984340667725
],
[
0.2176986187696457,
0.3611944615840912,
0.16330017149448395
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0.7823013663291931,
0.6388055682182312,
0.8366998434066772
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0.2176986187696457,
0.13880555331707,
0.6633001565933228
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0.4339678883552551,
0.6202863454818726,
0.5726902484893799
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0.17714054882526398,
0.8906435370445251,
0.6359632611274719
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0.9976397752761841,
0.6226393580436707,
0.7715869545936584
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0.002360220067203045,
0.37736064195632935,
0.22841304540634155
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0.4339678883552551,
0.8797136545181274,
0.0726902186870575
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0.5660321116447449,
0.12028632313013077,
0.9273097515106201
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0.38161715865135193,
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0.6183828115463257,
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0.17662295699119568,
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0.8228594660758972,
0.10935644805431366,
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0.38161715865135193,
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0.17662295699119568,
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0.9976397752761841,
0.8773606419563293,
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0.8228594660758972,
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0.8640367388725281
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0.17714054882526398,
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0.8233770132064819,
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0.6183828115463257,
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0.5660321116447449,
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0.4273097813129425
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[
0.8233770132064819,
0.8567518591880798,
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]
] |
{
"a": 8.056660652160645,
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"c": 11.49537467956543,
"alpha": 90,
"beta": 134.52099609375,
"gamma": 90
}
| 14
|
NbCl5
|
general_inorganic
| false
| null | 2.2907
| 0.000738
| -1.370137
| false
|
[
"halide"
] | null |
mp-568593
|
[
"Se",
"Pd"
] |
[
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46,
46,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 90
| 2
|
[
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| 14
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Pd34Se11
|
hard_negative
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[
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mp-568862
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| 14
|
OsN2
|
hard_negative
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| 0.285417
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[
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mp-569224
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[
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| 14
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SbI3
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general_inorganic
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[
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mp-569405
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| 14
|
B3H5
|
general_inorganic
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mp-569655
|
[
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| 14
|
BN
|
general_inorganic
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mp-570205
|
[
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[
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| 14
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PrSe2
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mp-570421
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| 14
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Rb3As7
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mp-570707
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NdSe2
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mp-570796
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{
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"alpha": 90,
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"gamma": 90
}
| 14
|
SbCl5
|
general_inorganic
| false
| null | 1.5374
| 0
| -0.733045
| false
|
[
"halide"
] | null |
mp-570900
|
[
"K",
"Sn"
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[
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| 2
|
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[
0.25258201360702515,
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] |
{
"a": 14.466340065002441,
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"alpha": 90,
"beta": 95.11186218261719,
"gamma": 90
}
| 14
|
K4Sn9
|
general_inorganic
| false
| null | 1.2502
| 0
| -0.216401
| false
| null | null |
mp-570989
|
[
"Cl",
"U"
] |
[
92,
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17,
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17,
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17
] | 24
| 2
|
[
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0.4029967486858368,
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0.5970032215118408,
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[
0.8128211498260498,
0.13824108242988586,
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] |
{
"a": 8.236954689025879,
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"c": 11.81017017364502,
"alpha": 90,
"beta": 133.34934997558594,
"gamma": 90
}
| 14
|
UCl5
|
hard_negative
| false
| null | 0
| 0
| -1.850678
| true
|
[
"halide",
"metallic"
] | null |
mp-571011
|
[
"I",
"Cs"
] |
[
55,
55,
55,
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20
| 2
|
[
[
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0.27381616830825806,
0.3744513988494873,
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[
0.9414480328559875,
0.602222204208374,
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] |
{
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"alpha": 90,
"beta": 113.89511108398438,
"gamma": 90
}
| 14
|
CsI4
|
general_inorganic
| false
| null | 1.7836
| 0
| -0.97577
| false
|
[
"halide"
] | null |
mp-571264
|
[
"Ca",
"Au"
] |
[
20,
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20,
20,
20,
20,
20,
20,
20,
79,
79,
79,
79,
79,
79,
79,
79
] | 18
| 2
|
[
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0.56855708360672,
0.1789282113313675,
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0.25261929631233215,
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0.8709260821342468,
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[
0.12907391786575317,
0.6305527091026306,
0.012541510164737701
]
] |
{
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"c": 8.04944133758545,
"alpha": 90,
"beta": 109.18246459960938,
"gamma": 90
}
| 14
|
Ca5Au4
|
hard_negative
| false
| null | 0
| 0
| -0.800555
| true
|
[
"metallic"
] | null |
mp-571540
|
[
"Cl",
"Zn"
] |
[
30,
30,
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30,
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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 36
| 2
|
[
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0.7612211108207703,
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0.45313766598701477,
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[
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[
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[
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[
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0.6330241560935974
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[
0.026215359568595886,
0.4990357458591461,
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] |
{
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"c": 13.80070972442627,
"alpha": 90,
"beta": 117.34403228759766,
"gamma": 90
}
| 14
|
ZnCl2
|
general_inorganic
| false
| null | 4.326
| 0.001241
| -1.289771
| false
|
[
"halide"
] | null |
mp-572670
|
[
"B",
"S"
] |
[
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| 14
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Dy12Co7
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hard_negative
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[
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mp-574070
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| 14
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Cs4Pb9
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general_inorganic
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mp-574086
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| 14
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SiBr4
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[
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mp-581212
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[
0.0055281901732087135,
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] |
{
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"c": 15.130363464355469,
"alpha": 90,
"beta": 116.1654281616211,
"gamma": 90
}
| 14
|
Cu2S
|
general_inorganic
| false
| null | 0.3475
| 0.012638
| -0.199436
| false
|
[
"sulfide"
] | null |
mp-581942
|
[
"Cu",
"Ce"
] |
[
58,
58,
58,
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29,
29,
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29,
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29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 28
| 2
|
[
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0.25996649265289307,
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[
0.7511278986930847,
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] |
{
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"alpha": 90,
"beta": 91.58814239501953,
"gamma": 90
}
| 14
|
CeCu6
|
hard_negative
| false
| null | 0
| 0
| -0.106328
| true
|
[
"metallic"
] | null |
mp-618
|
[
"Se",
"Pd"
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
34,
34,
34,
34
] | 18
| 2
|
[
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0.07992032170295715,
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0.7953165173530579,
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0.9696213006973267,
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0.7953165173530579,
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[
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[
0.772834062576294,
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] |
{
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"alpha": 90,
"beta": 93.58132934570312,
"gamma": 90
}
| 14
|
Pd7Se2
|
hard_negative
| false
| null | 0
| 0.018292
| -0.167579
| true
|
[
"metallic"
] | null |
mp-619461
|
[
"O",
"W"
] |
[
74,
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74,
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74,
74,
74,
74,
8,
8,
8,
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8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
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0.4885669946670532,
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[
0.7535589933395386,
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] |
{
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"alpha": 90,
"beta": 90.18312072753906,
"gamma": 90
}
| 14
|
WO3
|
general_inorganic
| false
| null | 1.3708
| 0.0071
| -2.183761
| false
|
[
"oxide"
] | null |
mp-619575
|
[
"F",
"Cl"
] |
[
17,
17,
17,
17,
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17,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
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9
] | 32
| 2
|
[
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[
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] |
{
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"alpha": 90,
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}
| 14
|
ClF3
|
general_inorganic
| false
| null | 2.5175
| 0
| -0.618293
| false
|
[
"halide"
] | null |
mp-628742
|
[
"Sb",
"Cs"
] |
[
55,
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51,
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51
] | 52
| 2
|
[
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{
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}
| 14
|
Cs5Sb8
|
general_inorganic
| false
| null | 0.5845
| 0
| -0.486486
| false
| null | null |
mp-630528
|
[
"S",
"In"
] |
[
49,
49,
49,
49,
16,
16,
16,
16
] | 8
| 2
|
[
[
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0.8906220197677612,
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0.9968000054359436,
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{
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"gamma": 90
}
| 14
|
InS
|
general_inorganic
| false
| null | 0.4359
| 0.027838
| -0.655519
| false
|
[
"sulfide"
] | null |
mp-634117
|
[
"H",
"B"
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[
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1,
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1,
1,
1,
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1,
1,
1,
1,
1
] | 16
| 2
|
[
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{
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}
| 14
|
BH3
|
general_inorganic
| false
| null | 5.3252
| 0.012223
| -0.044936
| false
| null | null |
mp-636675
|
[
"Ga",
"I"
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[
31,
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31,
31,
31,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 20
| 2
|
[
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{
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}
| 14
|
Ga2I3
|
general_inorganic
| false
| null | 2.2709
| 0
| -0.658623
| false
|
[
"halide"
] | null |
mp-637209
|
[
"N",
"As"
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[
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7,
7,
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] | 40
| 2
|
[
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[
0.7195199728012085,
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] |
{
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"alpha": 90,
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}
| 14
|
AsN9
|
general_inorganic
| false
| null | 3.1971
| 0.645078
| 0.645078
| false
| null | null |
mp-641
|
[
"S",
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] |
[
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33,
33,
33,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
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[
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[
0.3974904417991638,
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] |
{
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"alpha": 90,
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}
| 14
|
As2S3
|
general_inorganic
| false
| null | 2.0989
| 0.000061
| -0.156449
| false
|
[
"sulfide"
] | null |
mp-647589
|
[
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| 14
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La6Ge11
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mp-651155
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{
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}
| 14
|
TeI4
|
general_inorganic
| false
| null | 1.7649
| 0.002459
| -0.422684
| false
|
[
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] | null |
mp-669426
|
[
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| 14
|
SiO2
|
general_inorganic
| false
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| 0.007127
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[
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mp-669547
|
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| 14
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Re2Si
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hard_negative
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mp-685128
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| 14
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Fe7S8
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hard_negative
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[
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mp-687150
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[
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UO4
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hard_negative
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mp-706664
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I3O8
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mp-731362
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| 14
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WO5
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mp-734582
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| 14
|
CS3
|
general_inorganic
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[
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mp-736227
|
[
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| 14
|
CN
|
general_inorganic
| false
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| 1.142626
| 1.142626
| false
| null | null |
mp-753574
|
[
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[
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| 2
|
[
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}
| 14
|
MnF4
|
general_inorganic
| false
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| 0.06074
| -2.335793
| false
|
[
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mp-754531
|
[
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[
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| 2
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[
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| 14
|
Al2O3
|
general_inorganic
| false
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| 0.107274
| -3.319277
| false
|
[
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mp-755
|
[
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[
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| 2
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"beta": 116.92957305908203,
"gamma": 90
}
| 14
|
CoSb2
|
hard_negative
| false
| null | 0
| 0.030629
| -0.100824
| true
|
[
"metallic"
] | null |
mp-755040
|
[
"O",
"Cu"
] |
[
29,
29,
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29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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[
0.63372802734375,
0.7961440086364746,
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{
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"alpha": 90,
"beta": 112.09654998779297,
"gamma": 90
}
| 14
|
Cu2O3
|
hard_negative
| false
| null | 0
| 0.064851
| -0.787027
| true
|
[
"oxide",
"metallic"
] | null |
mp-755211
|
[
"O",
"Cr"
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[
24,
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24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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8
] | 16
| 2
|
[
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0.5692560076713562
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[
0.29964500665664673,
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{
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}
| 14
|
CrO3
|
general_inorganic
| false
| null | 1.914
| 0.077664
| -1.479712
| false
|
[
"oxide"
] | null |
mp-755459
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
8,
8
] | 6
| 2
|
[
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0.7848020195960999,
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{
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"gamma": 90
}
| 14
|
Rb2O
|
general_inorganic
| false
| null | 0.3067
| 0.018086
| -1.115082
| false
|
[
"oxide"
] | null |
mp-759987
|
[
"F",
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| 2
|
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| 14
|
Mn2F7
|
general_inorganic
| false
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| 0.064024
| -2.496197
| false
|
[
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mp-760030
|
[
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| 14
|
V5F11
|
general_inorganic
| false
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| 0.075468
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[
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mp-760250
|
[
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{
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}
| 14
|
VF5
|
general_inorganic
| false
| null | 3.0136
| 0.006889
| -2.834136
| false
|
[
"halide"
] | null |
mp-769096
|
[
"P",
"Mn"
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[
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| 2
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{
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"alpha": 90,
"beta": 102.0591812133789,
"gamma": 90
}
| 14
|
MnP4
|
hard_negative
| false
| null | 0
| 0.052899
| -0.30658
| true
|
[
"metallic"
] | null |
mp-769108
|
[
"P",
"Ni"
] |
[
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| 2
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[
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[
0.9216639995574951,
0.2723950147628784,
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 14
|
NiP4
|
hard_negative
| false
| null | 0
| 0.078342
| -0.172407
| true
|
[
"metallic"
] | null |
mp-7715
|
[
"F",
"Ag"
] |
[
47,
47,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
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[
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[
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0.30269402265548706
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[
0.7661495208740234,
0.20661407709121704,
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] |
{
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"c": 5.815255165100098,
"alpha": 90,
"beta": 127.38236999511719,
"gamma": 90
}
| 14
|
AgF2
|
hard_negative
| false
| null | 0
| 0.034467
| -1.277155
| true
|
[
"halide",
"metallic"
] | null |
mp-771699
|
[
"O",
"Sb"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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0.5271270275115967,
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0.6492720246315002,
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0.8295480012893677
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[
0.9922209978103638,
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] |
{
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"c": 10.282023429870605,
"alpha": 90,
"beta": 115.81604766845703,
"gamma": 90
}
| 14
|
Sb2O5
|
general_inorganic
| false
| null | 1.1811
| 0.079062
| -1.668972
| false
|
[
"oxide"
] | null |
mp-775
|
[
"Si",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
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68,
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14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36
| 2
|
[
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[
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[
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[
0.9547070264816284,
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] |
{
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"c": 14.457154273986816,
"alpha": 90,
"beta": 93.48175048828125,
"gamma": 90
}
| 14
|
Er5Si4
|
hard_negative
| false
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V5O12
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mp-7943
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3,
3,
3,
3,
3,
3,
3,
33,
33,
33,
33,
33,
33,
33,
33
] | 16
| 2
|
[
[
0.23014263808727264,
0.16717451810836792,
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0.7698573470115662,
0.6671745181083679,
0.9493322968482971
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0.7110793590545654,
0.33344510197639465,
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0.6961520314216614,
0.5773505568504333,
0.19953936338424683
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[
0.3038479685783386,
0.07735054939985275,
0.3004606366157532
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] |
{
"a": 5.814478397369385,
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"c": 10.755321502685547,
"alpha": 90,
"beta": 118.07349395751953,
"gamma": 90
}
| 14
|
LiAs
|
general_inorganic
| true
| 8
| 0.3285
| 0
| -0.588209
| false
|
[
"li"
] | null |
mp-845
|
[
"Cu",
"Sn"
] |
[
29,
29,
29,
29,
29,
29,
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50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 36
| 2
|
[
[
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0.44235703349113464,
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0.18754029273986816,
0.2550334930419922,
0.8103152513504028
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0.31245970726013184,
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0.315666139125824,
0.7241290211677551,
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0.18433384597301483,
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0.684333860874176,
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0.815666139125824,
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0.4327905774116516,
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0.06720942258834839,
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0.5672094225883484,
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0.9327905774116516,
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0.9376263618469238,
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0.80912846326828
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0.5623736381530762,
0.5905359983444214,
0.19087155163288116
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0.06237361952662468,
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0.4376263916492462,
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0.28521785140037537,
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0.21478214859962463,
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0.714782178401947,
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0.06423819810152054,
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0.5642381906509399,
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0.9357618093490601,
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0.5769191980361938,
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0.9230808019638062,
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0.32382652163505554
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0.42308080196380615,
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[
0.6692965626716614,
0.09227079898118973,
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0.8307034373283386,
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0.33070340752601624,
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0.45700740814208984
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[
0.16929657757282257,
0.40772920846939087,
0.5429925918579102
]
] |
{
"a": 9.805798530578613,
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"c": 9.848994255065918,
"alpha": 90,
"beta": 117.66485595703125,
"gamma": 90
}
| 14
|
Cu5Sn4
|
hard_negative
| false
| null | 0
| 0.024354
| 0.024354
| true
|
[
"metallic"
] | null |
mp-909
|
[
"As",
"Se"
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20
| 2
|
[
[
0.6196524500846863,
0.8026170134544373,
0.7366278171539307
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[
0.3803475499153137,
0.30261701345443726,
0.7633721828460693
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[
0.3803475499153137,
0.19738300144672394,
0.26337218284606934
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[
0.6196524500846863,
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0.8911466598510742,
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0.10885333269834518,
0.1780996471643448,
0.9849364161491394
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0.10885333269834518,
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0.8911466598510742,
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0.131092831492424,
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0.5991004705429077
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0.8689071536064148,
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0.4008995294570923
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0.131092831492424,
0.6242523193359375,
0.09910047799348831
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0.6856985688209534,
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0.6558236479759216
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0.31430140137672424,
0.09961725771427155,
0.8441763520240784
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[
0.31430140137672424,
0.40038272738456726,
0.344176322221756
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[
0.6856985688209534,
0.9003827571868896,
0.15582366287708282
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[
0.45136603713035583,
0.7064144015312195,
0.8804304599761963
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[
0.5486339330673218,
0.20641441643238068,
0.6195695400238037
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0.5486339330673218,
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0.11956954002380371
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[
0.45136603713035583,
0.7935855984687805,
0.3804304599761963
]
] |
{
"a": 4.4906840324401855,
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"c": 12.829282760620117,
"alpha": 90,
"beta": 110.02550506591797,
"gamma": 90
}
| 14
|
As2Se3
|
general_inorganic
| false
| null | 1.4466
| 0
| -0.139483
| false
| null | null |
mp-927
|
[
"P",
"Cu"
] |
[
29,
29,
29,
29,
15,
15,
15,
15,
15,
15,
15,
15
] | 12
| 2
|
[
[
0.14418375492095947,
0.9595114588737488,
0.9184588193893433
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[
0.8558162450790405,
0.4595114588737488,
0.5815411806106567
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0.8558162450790405,
0.04048854857683182,
0.08154118061065674
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[
0.14418375492095947,
0.5404885411262512,
0.41845881938934326
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[
0.4070914387702942,
0.6160685420036316,
0.08040031790733337
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[
0.5929085612297058,
0.11606854200363159,
0.4195996820926666
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[
0.5929085612297058,
0.3839314579963684,
0.9195996522903442
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[
0.4070914387702942,
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0.5804003477096558
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[
0.24590003490447998,
0.21964384615421295,
0.6997191309928894
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[
0.75409996509552,
0.7196438312530518,
0.8002808690071106
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[
0.75409996509552,
0.7803561687469482,
0.300280898809433
],
[
0.24590003490447998,
0.28035616874694824,
0.1997191160917282
]
] |
{
"a": 5.76654577255249,
"b": 4.783375263214111,
"c": 7.499302387237549,
"alpha": 90,
"beta": 112.62588500976562,
"gamma": 90
}
| 14
|
CuP2
|
general_inorganic
| false
| null | 0.8679
| 0
| -0.15631
| false
| null | null |
mp-9530
|
[
"C",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 22
| 2
|
[
[
0.36704909801483154,
0.9446098804473877,
0.7396708726882935
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[
0.6329509019851685,
0.4446098804473877,
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0.945020318031311,
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0.945020318031311,
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0.05497967079281807,
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[
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0.5
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[
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[
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0.46795687079429626,
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[
0.37984681129455566,
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[
0.6201531887054443,
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0.2671224772930145,
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0.7328774929046631,
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[
0.2671224772930145,
0.10472401231527328,
0.5494216680526733
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[
0.37984681129455566,
0.3035484850406647,
0.04700994864106178
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[
0.6201531887054443,
0.8035485148429871,
0.4529900550842285
]
] |
{
"a": 3.710041046142578,
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"c": 6.467050552368164,
"alpha": 90,
"beta": 104.63582611083984,
"gamma": 90
}
| 14
|
Y4C7
|
hard_negative
| false
| null | 0
| 0.004165
| -0.258571
| true
|
[
"metallic"
] | null |
mp-9588
|
[
"Li",
"P"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
15,
15,
15,
15,
15,
15,
15,
15
] | 16
| 2
|
[
[
0.2165411412715912,
0.6126714944839478,
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[
0.7834588885307312,
0.11267151683568954,
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0.7834588885307312,
0.38732847571372986,
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0.2165411412715912,
0.8873285055160522,
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0.2288181334733963,
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0.7711818814277649,
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0.7711818814277649,
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0.2288181334733963,
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0.316287636756897,
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0.683712363243103,
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0.316287636756897,
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0.3062871992588043,
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[
0.6937127709388733,
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[
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0.8870505094528198
],
[
0.3062871992588043,
0.6578032970428467,
0.6129494905471802
]
] |
{
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"c": 10.222063064575195,
"alpha": 90,
"beta": 117.9317398071289,
"gamma": 90
}
| 14
|
LiP
|
electrolyte_relevant
| true
| 8
| 0.8095
| 0
| -0.616667
| false
|
[
"li",
"electrolyte_candidate"
] | null |
mp-974434
|
[
"F",
"Ru"
] |
[
44,
44,
9,
9,
9,
9,
9,
9,
9,
9
] | 10
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
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0.5
],
[
0.6180567145347595,
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0.8751922249794006
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[
0.1480526626110077,
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[
0.8519473075866699,
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[
0.3819432556629181,
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0.6248077750205994
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[
0.6180567145347595,
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[
0.1480526626110077,
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[
0.8519473075866699,
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0.619546115398407
],
[
0.3819432556629181,
0.6671972870826721,
0.12480778992176056
]
] |
{
"a": 5.37187385559082,
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"c": 5.3825907707214355,
"alpha": 90,
"beta": 117.59137725830078,
"gamma": 90
}
| 14
|
RuF4
|
general_inorganic
| false
| null | 0.1813
| 0
| -1.884284
| false
|
[
"halide"
] | null |
mp-978114
|
[
"O",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 22
| 2
|
[
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[
0.34500598907470703,
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[
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[
0.20948554575443268,
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] |
{
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"b": 4.894279479980469,
"c": 13.845551490783691,
"alpha": 90,
"beta": 91.76296997070312,
"gamma": 90
}
| 14
|
Sn5O6
|
general_inorganic
| false
| null | 1.7702
| 0
| -1.762199
| false
|
[
"oxide"
] | null |
mp-995198
|
[
"C",
"O"
] |
[
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.09312500059604645,
0.85692298412323,
0.8158400058746338
],
[
0.9068750143051147,
0.35692301392555237,
0.6841599941253662
],
[
0.9068750143051147,
0.14307700097560883,
0.1841599941253662
],
[
0.09312500059604645,
0.64307701587677,
0.3158400058746338
],
[
0.24369099736213684,
0.7575510144233704,
0.9201300144195557
],
[
0.7563089728355408,
0.25755101442337036,
0.5798699855804443
],
[
0.7563089728355408,
0.24244900047779083,
0.07987000048160553
],
[
0.24369099736213684,
0.7424489855766296,
0.42013001441955566
],
[
0.9297890067100525,
0.6957780122756958,
0.7046800255775452
],
[
0.0702110007405281,
0.1957779973745346,
0.7953199744224548
],
[
0.0702110007405281,
0.3042219877243042,
0.2953200042247772
],
[
0.9297890067100525,
0.8042219877243042,
0.20467999577522278
]
] |
{
"a": 3.7024130821228027,
"b": 4.097630977630615,
"c": 10.035604476928711,
"alpha": 90,
"beta": 97.61678314208984,
"gamma": 90
}
| 14
|
CO2
|
general_inorganic
| false
| null | 4.2235
| 0.318597
| -1.450126
| false
|
[
"oxide"
] | null |
mp-1025039
|
[
"S",
"Pb"
] |
[
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16
] | 12
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6190319657325745,
0.11903197318315506,
0
],
[
0.8809680342674255,
0.38096803426742554,
0.5
],
[
0.8809680342674255,
0.6190319657325745,
0
],
[
0.6190319657325745,
0.8809680342674255,
0.5
],
[
0.11903197318315506,
0.6190319657325745,
0.5
],
[
0.38096803426742554,
0.8809680342674255,
0
],
[
0.38096803426742554,
0.11903197318315506,
0.5
],
[
0.11903197318315506,
0.38096803426742554,
0
]
] |
{
"a": 6.1499342918396,
"b": 6.1499342918396,
"c": 7.553196907043457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
PbS2
|
hard_negative
| false
| null | 0.083
| 0
| -0.621933
| false
|
[
"sulfide"
] | null |
mp-1025149
|
[
"B",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
5,
5,
5,
5
] | 12
| 2
|
[
[
0.6643999814987183,
0.16439999639987946,
0
],
[
0.8356000185012817,
0.33559998869895935,
0.5
],
[
0.33559998869895935,
0.16439999639987946,
0.5
],
[
0.16439999639987946,
0.33559998869895935,
0
],
[
0.16439999639987946,
0.6643999814987183,
0.5
],
[
0.33559998869895935,
0.8356000185012817,
0
],
[
0.8356000185012817,
0.6643999814987183,
0
],
[
0.6643999814987183,
0.8356000185012817,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 5.658137798309326,
"b": 5.658137798309326,
"c": 4.73652982711792,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ti2B
|
hard_negative
| false
| null | 0
| 0.160301
| -0.424708
| true
|
[
"metallic"
] | null |
mp-1032
|
[
"B",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
5,
5,
5,
5
] | 12
| 2
|
[
[
0.16671448945999146,
0.33328551054000854,
0
],
[
0.8332855105400085,
0.33328551054000854,
0.5
],
[
0.33328551054000854,
0.16671448945999146,
0.5
],
[
0.6667144894599915,
0.16671448945999146,
0
],
[
0.6667144894599915,
0.8332855105400085,
0.5
],
[
0.33328551054000854,
0.8332855105400085,
0
],
[
0.8332855105400085,
0.6667144894599915,
0
],
[
0.16671448945999146,
0.6667144894599915,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 5.795236587524414,
"b": 5.795236587524414,
"c": 4.866522312164307,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ta2B
|
hard_negative
| false
| null | 0
| 0.03365
| -0.568235
| true
|
[
"metallic"
] | null |
mp-1034
|
[
"Cu",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.6611385345458984,
0.16113854944705963,
0
],
[
0.6611385345458984,
0.8388614654541016,
0.5
],
[
0.33886146545410156,
0.16113854944705963,
0.5
],
[
0.33886146545410156,
0.8388614654541016,
0
],
[
0.16113854944705963,
0.6611385345458984,
0.5
],
[
0.16113854944705963,
0.33886146545410156,
0
],
[
0.8388614654541016,
0.6611385345458984,
0
],
[
0.8388614654541016,
0.33886146545410156,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 7.308797836303711,
"b": 7.308797836303711,
"c": 5.745735168457031,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Th2Cu
|
hard_negative
| false
| null | 0
| 0.005114
| -0.095567
| true
|
[
"metallic"
] | null |
mp-1052023
|
[
"Mg",
"Cu"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.3320782780647278,
0.16792172193527222,
0.5
],
[
0.6679217219352722,
0.8320782780647278,
0.5
],
[
0.3320782780647278,
0.8320782780647278,
0
],
[
0.6679217219352722,
0.16792172193527222,
0
],
[
0.8320782780647278,
0.6679217219352722,
0
],
[
0.16792172193527222,
0.3320782780647278,
0
],
[
0.8320782780647278,
0.3320782780647278,
0.5
],
[
0.16792172193527222,
0.6679217219352722,
0.5
],
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
]
] |
{
"a": 6.396740436553955,
"b": 6.396740436553955,
"c": 5.189833164215088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Mg2Cu
|
hard_negative
| false
| null | 0
| 0.009202
| -0.078278
| true
|
[
"metallic"
] | null |
mp-1072181
|
[
"Fe",
"Sb"
] |
[
26,
26,
26,
26,
51,
51,
51,
51,
51,
51,
51,
51
] | 12
| 2
|
[
[
0,
0,
0.25
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0.5,
0.5,
0.25
],
[
0.16439150273799896,
0.6643915176391602,
0
],
[
0.33560851216316223,
0.8356084823608398,
0.5
],
[
0.33560851216316223,
0.16439150273799896,
0
],
[
0.16439150273799896,
0.33560851216316223,
0.5
],
[
0.6643915176391602,
0.16439150273799896,
0.5
],
[
0.8356084823608398,
0.33560851216316223,
0
],
[
0.8356084823608398,
0.6643915176391602,
0.5
],
[
0.6643915176391602,
0.8356084823608398,
0
]
] |
{
"a": 6.505859851837158,
"b": 6.505859851837158,
"c": 5.698145866394043,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
FeSb2
|
hard_negative
| false
| null | 0
| 0.191451
| 0.035447
| true
|
[
"metallic"
] | null |
mp-1072256
|
[
"Ge",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32
] | 12
| 2
|
[
[
0.6492850184440613,
0.14928500354290009,
0.5
],
[
0.3507150113582611,
0.8507149815559387,
0.5
],
[
0.3507150113582611,
0.14928500354290009,
0
],
[
0.6492850184440613,
0.8507149815559387,
0
],
[
0.14928500354290009,
0.6492850184440613,
0
],
[
0.8507149815559387,
0.3507150113582611,
0
],
[
0.8507149815559387,
0.6492850184440613,
0.5
],
[
0.14928500354290009,
0.3507150113582611,
0.5
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 7.037529945373535,
"b": 7.037529945373535,
"c": 5.1438798904418945,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Hf2Ge
|
hard_negative
| false
| null | 0
| 0.627488
| -0.093564
| true
|
[
"metallic"
] | null |
mp-1072518
|
[
"Cu",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29
] | 12
| 2
|
[
[
0.6528704762458801,
0.15287050604820251,
0
],
[
0.3471294939517975,
0.8471295237541199,
0
],
[
0.3471294939517975,
0.15287050604820251,
0.5
],
[
0.6528704762458801,
0.8471295237541199,
0.5
],
[
0.15287050604820251,
0.6528704762458801,
0.5
],
[
0.8471295237541199,
0.3471294939517975,
0.5
],
[
0.8471295237541199,
0.6528704762458801,
0
],
[
0.15287050604820251,
0.3471294939517975,
0
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.186538219451904,
"b": 7.186538219451904,
"c": 5.100940227508545,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
In2Cu
|
hard_negative
| false
| null | 0
| 0.139243
| 0.11441
| true
|
[
"metallic"
] | null |
mp-1076974
|
[
"Tl",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
81,
81,
81,
81
] | 12
| 2
|
[
[
0.6518926024436951,
0.15189263224601746,
0
],
[
0.34810736775398254,
0.8481073975563049,
0
],
[
0.34810736775398254,
0.15189263224601746,
0.5
],
[
0.6518926024436951,
0.8481073975563049,
0.5
],
[
0.15189263224601746,
0.6518926024436951,
0.5
],
[
0.8481073975563049,
0.34810736775398254,
0.5
],
[
0.8481073975563049,
0.6518926024436951,
0
],
[
0.15189263224601746,
0.34810736775398254,
0
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 7.8049798011779785,
"b": 7.8049798011779785,
"c": 6.170928478240967,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Th2Tl
|
hard_negative
| false
| null | 0
| 0.000456
| -0.172076
| true
|
[
"metallic"
] | null |
mp-1077157
|
[
"C",
"Ir"
] |
[
77,
77,
77,
77,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0.6128035187721252,
0.11280349642038345,
0
],
[
0.8871964812278748,
0.38719651103019714,
0.5
],
[
0.38719651103019714,
0.11280349642038345,
0.5
],
[
0.11280349642038345,
0.38719651103019714,
0
],
[
0.11280349642038345,
0.6128035187721252,
0.5
],
[
0.38719651103019714,
0.8871964812278748,
0
],
[
0.8871964812278748,
0.6128035187721252,
0
],
[
0.6128035187721252,
0.8871964812278748,
0.5
]
] |
{
"a": 4.5628437995910645,
"b": 4.5628437995910645,
"c": 5.252126216888428,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
IrC2
|
hard_negative
| false
| null | 0
| 1.416549
| 1.416549
| true
|
[
"metallic"
] | null |
mp-1077297
|
[
"Zr",
"Ir"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
77,
77,
77,
77
] | 12
| 2
|
[
[
0.6739740371704102,
0.17397406697273254,
0
],
[
0.8260259628295898,
0.32602593302726746,
0.5
],
[
0.32602593302726746,
0.17397406697273254,
0.5
],
[
0.17397406697273254,
0.32602593302726746,
0
],
[
0.17397406697273254,
0.6739740371704102,
0.5
],
[
0.32602593302726746,
0.8260259628295898,
0
],
[
0.8260259628295898,
0.6739740371704102,
0
],
[
0.6739740371704102,
0.8260259628295898,
0.5
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.50177526473999,
"b": 6.50177526473999,
"c": 5.793674945831299,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Zr2Ir
|
hard_negative
| false
| null | 0
| 0.010654
| -0.761581
| true
|
[
"metallic"
] | null |
mp-1078656
|
[
"K",
"Mn"
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
25,
25,
25,
25
] | 16
| 2
|
[
[
0.19333550333976746,
0.6933354735374451,
0
],
[
0.30666449666023254,
0.8066645264625549,
0.5
],
[
0.30666449666023254,
0.19333550333976746,
0
],
[
0.6933354735374451,
0.8066645264625549,
0
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0.6933354735374451,
0.19333550333976746,
0.5
],
[
0.8066645264625549,
0.30666449666023254,
0
],
[
0.8066645264625549,
0.6933354735374451,
0.5
],
[
0.19333550333976746,
0.30666449666023254,
0.5
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
]
] |
{
"a": 8.177763938903809,
"b": 8.177763938903809,
"c": 12.622026443481445,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
K3Mn
|
hard_negative
| false
| null | 0
| 0.65177
| 0.65177
| true
|
[
"metallic"
] | null |
mp-1079083
|
[
"Si",
"Pd"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] | 16
| 2
|
[
[
0.3892050087451935,
0.8892049789428711,
0
],
[
0.6107950210571289,
0.11079499870538712,
0
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[
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{
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| 140
|
SiPd
|
hard_negative
| false
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| 0.132817
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| true
|
[
"metallic"
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mp-1080172
|
[
"N",
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[
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22,
7,
7,
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| 140
|
TiN2
|
hard_negative
| false
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[
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mp-1080448
|
[
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| 140
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AlPt3
|
hard_negative
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[
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mp-1080631
|
[
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{
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| 140
|
CeSe2
|
general_inorganic
| false
| null | 0.9838
| 0.526905
| -1.412223
| false
| null | null |
mp-1094140
|
[
"Mn",
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[
25,
25,
25,
25,
32,
32,
32,
32,
32,
32,
32,
32
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{
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| 140
|
MnGe2
|
hard_negative
| false
| null | 0
| 0.047492
| -0.034348
| true
|
[
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mp-1095094
|
[
"Sn",
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50,
53,
53,
53,
53,
53,
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{
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| 140
|
SnI3
|
hard_negative
| false
| null | 0
| 0.144051
| -0.558575
| true
|
[
"halide",
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] | null |
mp-1095578
|
[
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0,
0.75
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 6.281425476074219,
"b": 6.281425476074219,
"c": 9.577728271484375,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
Ga5Ni
|
hard_negative
| false
| null | 0
| 0.021044
| -0.155533
| true
|
[
"metallic"
] | null |
mp-10961
|
[
"Si",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 32
| 2
|
[
[
0.8214847445487976,
0.6785152554512024,
0.3525630831718445
],
[
0.6785152554512024,
0.1785152554512024,
0.3525630831718445
],
[
0.3214847445487976,
0.8214847445487976,
0.3525630831718445
],
[
0.8214847445487976,
0.3214847445487976,
0.1474369317293167
],
[
0.1785152554512024,
0.3214847445487976,
0.3525630831718445
],
[
0.6785152554512024,
0.8214847445487976,
0.1474369317293167
],
[
0.3214847445487976,
0.1785152554512024,
0.1474369317293167
],
[
0.1785152554512024,
0.6785152554512024,
0.1474369317293167
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.3214847445487976,
0.1785152554512024,
0.8525630831718445
],
[
0.1785152554512024,
0.6785152554512024,
0.8525630831718445
],
[
0.8214847445487976,
0.3214847445487976,
0.8525630831718445
],
[
0.3214847445487976,
0.8214847445487976,
0.6474369168281555
],
[
0.6785152554512024,
0.8214847445487976,
0.8525630831718445
],
[
0.1785152554512024,
0.3214847445487976,
0.6474369168281555
],
[
0.8214847445487976,
0.6785152554512024,
0.6474369168281555
],
[
0.6785152554512024,
0.1785152554512024,
0.6474369168281555
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.6122939586639404,
0.11229397356510162,
0
],
[
0.3877060115337372,
0.11229397356510162,
0.5
],
[
0.6122939586639404,
0.8877060413360596,
0.5
],
[
0.3877060115337372,
0.8877060413360596,
0
],
[
0.5,
0.5,
0.25
],
[
0,
0,
0.25
],
[
0.11229397356510162,
0.6122939586639404,
0.5
],
[
0.8877060413360596,
0.6122939586639404,
0
],
[
0.11229397356510162,
0.3877060115337372,
0
],
[
0.8877060413360596,
0.3877060115337372,
0.5
],
[
0,
0,
0.75
],
[
0.5,
0.5,
0.75
]
] |
{
"a": 8.034491539001465,
"b": 8.034491539001465,
"c": 13.990849494934082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
La5Si3
|
hard_negative
| false
| null | 0
| 0
| -0.679021
| true
|
[
"metallic"
] | null |
mp-1097011
|
[
"N",
"I"
] |
[
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0.25
],
[
0.5,
0.5,
0.25
],
[
0.5,
0.5,
0.75
],
[
0,
0,
0.75
],
[
0.580620527267456,
0.08062049746513367,
0.5
],
[
0.919379472732544,
0.41937950253486633,
0
],
[
0.41937950253486633,
0.08062049746513367,
0
],
[
0.580620527267456,
0.919379472732544,
0
],
[
0.08062049746513367,
0.580620527267456,
0
],
[
0.41937950253486633,
0.919379472732544,
0.5
],
[
0.919379472732544,
0.580620527267456,
0.5
],
[
0.08062049746513367,
0.41937950253486633,
0.5
]
] |
{
"a": 4.877098083496094,
"b": 4.877098083496094,
"c": 12.546724319458008,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 140
|
IN2
|
hard_negative
| false
| null | 0
| 0.009824
| -0.208766
| true
|
[
"halide",
"metallic"
] | null |
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