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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{ "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
[ [ 0.2053959220647812, 0.9987885355949402, 0.05030852183699608 ], [ 0.7946040630340576, 0.0012114399578422308, 0.9496914744377136 ], [ 0.2053959220647812, 0.5012114644050598, 0.5503085255622864 ], [ 0.7946040630340576, 0.4987885653972626, 0.4496914744377136 ], [ 0.665738046169281, 0.7626904845237732, 0.2825902998447418 ], [ 0.0006753699854016304, 0.2681865394115448, 0.3798902928829193 ], [ 0.33585143089294434, 0.76451176404953, 0.44680124521255493 ], [ 0.3342619836330414, 0.2626905143260956, 0.21740968525409698 ], [ 0.665738046169281, 0.7373095154762268, 0.7825903296470642 ], [ 0.99932461977005, 0.7318134307861328, 0.6201096773147583 ], [ 0.6641485691070557, 0.26451173424720764, 0.05319875106215477 ], [ 0.99932461977005, 0.7681865692138672, 0.12010969966650009 ], [ 0.33585143089294434, 0.73548823595047, 0.9468012452125549 ], [ 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, 0.2855489253997803 ], [ 0.8931079506874084, 0.14163433015346527, 0.8186027407646179 ], [ 0.13843196630477905, 0.570561945438385, 0.7144510746002197 ], [ 0.10689205676317215, 0.8583656549453735, 0.18139727413654327 ], [ 0.638431966304779, 0.929438054561615, 0.7144510746002197 ], [ 0.39310795068740845, 0.3583656847476959, 0.8186027407646179 ], [ 0.6068920493125916, 0.6416343450546265, 0.18139727413654327 ], [ 0.845462441444397, 0.22765031456947327, 0.45531797409057617 ], [ 0.34546247124671936, 0.27234968543052673, 0.45531797409057617 ], [ 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 ], [ 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 ], [ 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 ], [ 0.7823013663291931, 0.6388055682182312, 0.8366998434066772 ], [ 0.2176986187696457, 0.13880555331707, 0.6633001565933228 ], [ 0.4339678883552551, 0.6202863454818726, 0.5726902484893799 ], [ 0.17714054882526398, 0.8906435370445251, 0.6359632611274719 ], [ 0.9976397752761841, 0.6226393580436707, 0.7715869545936584 ], [ 0.002360220067203045, 0.37736064195632935, 0.22841304540634155 ], [ 0.4339678883552551, 0.8797136545181274, 0.0726902186870575 ], [ 0.5660321116447449, 0.12028632313013077, 0.9273097515106201 ], [ 0.38161715865135193, 0.38181352615356445, 0.059762321412563324 ], [ 0.6183828115463257, 0.8818135261535645, 0.4402376711368561 ], [ 0.17662295699119568, 0.3567518889904022, 0.6306661367416382 ], [ 0.8228594660758972, 0.10935644805431366, 0.3640367388725281 ], [ 0.38161715865135193, 0.11818648129701614, 0.5597622990608215 ], [ 0.002360220067203045, 0.12263935059309006, 0.7284130454063416 ], [ 0.17662295699119568, 0.14324812591075897, 0.13066616654396057 ], [ 0.9976397752761841, 0.8773606419563293, 0.27158695459365845 ], [ 0.8228594660758972, 0.39064353704452515, 0.8640367388725281 ], [ 0.17714054882526398, 0.6093564629554749, 0.13596326112747192 ], [ 0.8233770132064819, 0.6432481408119202, 0.36933383345603943 ], [ 0.6183828115463257, 0.6181864738464355, 0.9402377009391785 ], [ 0.5660321116447449, 0.37971368432044983, 0.4273097813129425 ], [ 0.8233770132064819, 0.8567518591880798, 0.8693338632583618 ] ]
{ "a": 8.056660652160645, "b": 10.370099067687988, "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" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
90
2
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{ "a": 12.278480529785156, "b": 5.610714912414551, "c": 23.175851821899414, "alpha": 90, "beta": 111.80868530273438, "gamma": 90 }
14
Pd34Se11
hard_negative
false
null
0
0.01853
-0.185383
true
[ "metallic" ]
null
mp-568862
[ "N", "Os" ]
[ 76, 76, 76, 76, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
2
[ [ 0.2348330020904541, 0.5008029937744141, 0.72462397813797 ], [ 0.7651669979095459, 0.49919700622558594, 0.27537599205970764 ], [ 0.7651669979095459, 0.0008030000026337802, 0.77537602186203 ], [ 0.2348330020904541, 0.9991970062255859, 0.22462399303913116 ], [ 0.8079860210418701, 0.596705973148346, 0.6929979920387268 ], [ 0.8079860210418701, 0.903294026851654, 0.192998006939888 ], [ 0.3213070034980774, 0.9056180119514465, 0.6758520007133484 ], [ 0.3213070034980774, 0.5943819880485535, 0.1758520007133484 ], [ 0.6786929965019226, 0.09438200294971466, 0.3241479992866516 ], [ 0.6786929965019226, 0.40561801195144653, 0.8241479992866516 ], [ 0.19201399385929108, 0.09670600295066833, 0.8070020079612732 ], [ 0.19201399385929108, 0.40329399704933167, 0.3070020079612732 ] ]
{ "a": 4.9439592361450195, "b": 4.936013221740723, "c": 4.976204872131348, "alpha": 90, "beta": 112.90785217285156, "gamma": 90 }
14
OsN2
hard_negative
false
null
0
0.285417
0.285417
true
[ "metallic" ]
null
mp-569224
[ "Sb", "I" ]
[ 51, 51, 51, 51, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
2
[ [ 0.9533336162567139, 0.6658587455749512, 0.32521697878837585 ], [ 0.9533336162567139, 0.8341412544250488, 0.8252170085906982 ], [ 0.04666636884212494, 0.16585874557495117, 0.17478300631046295 ], [ 0.04666636884212494, 0.33414125442504883, 0.6747829914093018 ], [ 0.7775554656982422, 0.44930359721183777, 0.29966118931770325 ], [ 0.6712639331817627, 0.7466993927955627, 0.551440417766571 ], [ 0.6712639331817627, 0.7533006072044373, 0.05144041031599045 ], [ 0.2119866907596588, 0.8993988633155823, 0.6809406280517578 ], [ 0.7880133390426636, 0.10060112178325653, 0.3190593719482422 ], [ 0.2119866907596588, 0.6006011366844177, 0.1809406280517578 ], [ 0.22244450449943542, 0.5506963729858398, 0.7003387808799744 ], [ 0.7775554656982422, 0.050696391612291336, 0.7996612191200256 ], [ 0.22244450449943542, 0.9493036270141602, 0.20033879578113556 ], [ 0.7880133390426636, 0.39939889311790466, 0.8190593719482422 ], [ 0.3287360370159149, 0.24669936299324036, 0.948559582233429 ], [ 0.3287360370159149, 0.25330063700675964, 0.44855958223342896 ] ]
{ "a": 7.587889194488525, "b": 11.495959281921387, "c": 8.86186695098877, "alpha": 90, "beta": 109.83051300048828, "gamma": 90 }
14
SbI3
general_inorganic
false
null
2.2057
0.027547
-0.615905
false
[ "halide" ]
null
mp-569405
[ "H", "B" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
96
2
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{ "a": 11.466329574584961, "b": 7.126046180725098, "c": 13.650181770324707, "alpha": 90, "beta": 124.42337036132812, "gamma": 90 }
14
B3H5
general_inorganic
false
null
3.7409
0.011613
-0.074125
false
null
null
mp-569655
[ "B", "N" ]
[ 5, 5, 5, 5, 7, 7, 7, 7 ]
8
2
[ [ 0.4997290074825287, 0.35776299238204956, 0.3579710125923157 ], [ 0.5002710223197937, 0.6422370076179504, 0.6420289874076843 ], [ 0.5002710223197937, 0.8577629923820496, 0.14202900230884552 ], [ 0.4997290074825287, 0.14223699271678925, 0.8579710125923157 ], [ 0.4989660084247589, 0.34345299005508423, 0.6564409732818604 ], [ 0.4989660084247589, 0.15654699504375458, 0.15644100308418274 ], [ 0.5010340213775635, 0.6565470099449158, 0.34355899691581726 ], [ 0.5010340213775635, 0.8434529900550842, 0.8435590267181396 ] ]
{ "a": 3.9270501136779785, "b": 4.938592910766602, "c": 4.941503524780273, "alpha": 90, "beta": 111.95793914794922, "gamma": 90 }
14
BN
general_inorganic
false
null
3.8479
0.321168
-1.091811
false
null
null
mp-570205
[ "Se", "Pr" ]
[ 59, 59, 59, 59, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
[ [ 0.626799464225769, 0.2796073257923126, 0.27507317066192627 ], [ 0.37320053577423096, 0.7203927040100098, 0.7249268293380737 ], [ 0.873200535774231, 0.7796072959899902, 0.7249268293380737 ], [ 0.12679946422576904, 0.22039267420768738, 0.27507317066192627 ], [ 0.8829433917999268, 0.32171836495399475, 0.9976947903633118 ], [ 0.8747910857200623, 0.757043182849884, 0.36786678433418274 ], [ 0.38294339179992676, 0.17828163504600525, 0.9976947903633118 ], [ 0.6170566082000732, 0.8217183351516724, 0.0023051800671964884 ], [ 0.6252089142799377, 0.25704318284988403, 0.6321332454681396 ], [ 0.11705660820007324, 0.6782816648483276, 0.0023051800671964884 ], [ 0.37479108572006226, 0.742956817150116, 0.36786678433418274 ], [ 0.12520891427993774, 0.24295683205127716, 0.6321332454681396 ] ]
{ "a": 8.479056358337402, "b": 4.226650714874268, "c": 8.58371353149414, "alpha": 90, "beta": 90.14299011230469, "gamma": 90 }
14
PrSe2
hard_negative
false
null
0
0
-1.89063
true
[ "metallic" ]
null
mp-570421
[ "B", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
28
2
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{ "a": 7.20659875869751, "b": 7.222746849060059, "c": 7.251997947692871, "alpha": 90, "beta": 101.73575592041016, "gamma": 90 }
14
Sm2B5
hard_negative
false
null
0
0
-0.622048
true
[ "metallic" ]
null
mp-570539
[ "As", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
80
2
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{ "a": 7.797220230102539, "b": 13.397769927978516, "c": 27.573104858398438, "alpha": 90, "beta": 91.82431030273438, "gamma": 90 }
14
Rb3As7
general_inorganic
false
null
1.6278
0.003115
-0.353632
false
null
null
mp-570707
[ "Se", "Nd" ]
[ 60, 60, 60, 60, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
[ [ 0.6267417669296265, 0.2791212797164917, 0.27489644289016724 ], [ 0.37325823307037354, 0.7208787202835083, 0.7251035571098328 ], [ 0.12674176692962646, 0.2208787202835083, 0.27489644289016724 ], [ 0.8732582330703735, 0.7791212797164917, 0.7251035571098328 ], [ 0.3826153874397278, 0.180216982960701, 0.997740626335144 ], [ 0.8747896552085876, 0.7565704584121704, 0.3680528998374939 ], [ 0.12521031498908997, 0.2434295415878296, 0.6319471001625061 ], [ 0.6252103447914124, 0.2565704584121704, 0.6319471001625061 ], [ 0.11738459765911102, 0.6802169680595398, 0.002259389963001013 ], [ 0.37478968501091003, 0.7434295415878296, 0.3680528998374939 ], [ 0.6173846125602722, 0.8197830319404602, 0.002259389963001013 ], [ 0.8826153874397278, 0.3197830021381378, 0.997740626335144 ] ]
{ "a": 8.433156967163086, "b": 4.1982316970825195, "c": 8.523309707641602, "alpha": 90, "beta": 90.15406799316406, "gamma": 90 }
14
NdSe2
hard_negative
false
null
0
0.0005
-1.887452
true
[ "metallic" ]
null
mp-570796
[ "Cl", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
48
2
[ [ 0.8120371103286743, 0.8723683953285217, 0.29662349820137024 ], [ 0.6211624145507812, 0.13180598616600037, 0.8118975162506104 ], [ 0.1879628598690033, 0.37236836552619934, 0.20337651669979095 ], [ 0.37883758544921875, 0.631805956363678, 0.6881024837493896 ], [ 0.37883758544921875, 0.868194043636322, 0.18810249865055084 ], [ 0.8120371103286743, 0.6276316046714783, 0.7966234683990479 ], [ 0.6211624145507812, 0.36819401383399963, 0.31189748644828796 ], [ 0.1879628598690033, 0.12763161957263947, 0.7033765316009521 ], [ 0.03221232071518898, 0.00411535007879138, 0.7466407418251038 ], [ 0.3960752487182617, 0.5221617817878723, 0.8447938561439514 ], [ 0.6039247512817383, 0.4778381884098053, 0.1552061289548874 ], [ 0.21430513262748718, 0.4797382652759552, 0.05728549882769585 ], [ 0.21804580092430115, 0.5126733779907227, 0.5650460124015808 ], [ 0.7815248370170593, 0.2523290514945984, 0.7708410620689392 ], [ 0.4021347761154175, 0.7411527037620544, 0.5418235063552856 ], [ 0.02517453022301197, 0.24567767977714539, 0.5816265940666199 ], [ 0.5921932458877563, 0.5183427333831787, 0.6655483245849609 ], [ 0.40780678391456604, 0.01834270916879177, 0.8344516754150391 ], [ 0.6039247512817383, 0.022161800414323807, 0.6552061438560486 ], [ 0.7856948375701904, 0.5202617049217224, 0.942714512348175 ], [ 0.21847519278526306, 0.7476709485054016, 0.2291589379310608 ], [ 0.7815248370170593, 0.2476709634065628, 0.2708410620689392 ], [ 0.7856948375701904, 0.9797382950782776, 0.44271451234817505 ], [ 0.02517453022301197, 0.2543223202228546, 0.08162661641836166 ], [ 0.21847519278526306, 0.7523290514945984, 0.7291589379310608 ], [ 0.793236494064331, 0.7629651427268982, 0.1400650441646576 ], [ 0.404347687959671, 0.24195227026939392, 0.6817726492881775 ], [ 0.9677876830101013, 0.9958846569061279, 0.25335928797721863 ], [ 0.21430513262748718, 0.020261729136109352, 0.557285487651825 ], [ 0.20676350593566895, 0.2629651129245758, 0.3599349558353424 ], [ 0.9748254418373108, 0.7456777095794678, 0.9183734059333801 ], [ 0.9677876830101013, 0.5041153430938721, 0.7533592581748962 ], [ 0.5956522822380066, 0.7419522404670715, 0.8182273507118225 ], [ 0.21804580092430115, 0.9873266220092773, 0.06504601240158081 ], [ 0.3960752487182617, 0.9778382182121277, 0.3447938561439514 ], [ 0.5978652238845825, 0.24115268886089325, 0.9581764936447144 ], [ 0.9748254418373108, 0.7543222904205322, 0.41837337613105774 ], [ 0.404347687959671, 0.2580477297306061, 0.1817726343870163 ], [ 0.40780678391456604, 0.4816572964191437, 0.3344516456127167 ], [ 0.7819542288780212, 0.48732662200927734, 0.4349539875984192 ], [ 0.5956522822380066, 0.7580477595329285, 0.3182273507118225 ], [ 0.5921932458877563, 0.9816572666168213, 0.16554835438728333 ], [ 0.4021347761154175, 0.7588472962379456, 0.04182351008057594 ], [ 0.03221232071518898, 0.49588465690612793, 0.24664072692394257 ], [ 0.20676350593566895, 0.2370348870754242, 0.85993492603302 ], [ 0.793236494064331, 0.7370348572731018, 0.64006507396698 ], [ 0.7819542288780212, 0.012673369608819485, 0.9349539875984192 ], [ 0.5978652238845825, 0.25884729623794556, 0.45817649364471436 ] ]
{ "a": 9.720367431640625, "b": 12.211834907531738, "c": 12.540895462036133, "alpha": 90, "beta": 108.50678253173828, "gamma": 90 }
14
SbCl5
general_inorganic
false
null
1.5374
0
-0.733045
false
[ "halide" ]
null
mp-570900
[ "K", "Sn" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
52
2
[ [ 0.3879919946193695, 0.02999800071120262, 0.3571870028972626 ], [ 0.4910529851913452, 0.4393259882926941, 0.6156929731369019 ], [ 0.3879919946193695, 0.4700019955635071, 0.8571869730949402 ], [ 0.5089470148086548, 0.5606740117073059, 0.38430699706077576 ], [ 0.9246609807014465, 0.570576012134552, 0.23814000189304352 ], [ 0.07533899694681168, 0.429423987865448, 0.7618600130081177 ], [ 0.6120079755783081, 0.5299980044364929, 0.14281299710273743 ], [ 0.1627420037984848, 0.43502700328826904, 0.4473020136356354 ], [ 0.1627420037984848, 0.06497299671173096, 0.947301983833313 ], [ 0.9246609807014465, 0.929423987865448, 0.7381399869918823 ], [ 0.837257981300354, 0.564972996711731, 0.552698016166687 ], [ 0.5089470148086548, 0.9393259882926941, 0.8843070268630981 ], [ 0.6120079755783081, 0.9700019955635071, 0.6428130269050598 ], [ 0.837257981300354, 0.935027003288269, 0.05269800126552582 ], [ 0.07533899694681168, 0.07057599723339081, 0.2618600130081177 ], [ 0.4910529851913452, 0.06067400053143501, 0.11569300293922424 ], [ 0.9257230162620544, 0.2435470074415207, 0.4079119861125946 ], [ 0.8184729814529419, 0.17510999739170074, 0.24716700613498688 ], [ 0.6719589829444885, 0.8902300000190735, 0.4314649999141693 ], [ 0.7474179863929749, 0.07391300052404404, 0.8567209839820862 ], [ 0.07427699863910675, 0.7435470223426819, 0.0920879989862442 ], [ 0.6719589829444885, 0.6097699999809265, 0.9314650297164917 ], [ 0.2924650013446808, 0.379040002822876, 0.24122700095176697 ], [ 0.3552510142326355, 0.766198992729187, 0.5256590247154236 ], [ 0.7474179863929749, 0.42608699202537537, 0.35672101378440857 ], [ 0.7075350284576416, 0.620959997177124, 0.7587730288505554 ], [ 0.3280409872531891, 0.3902300000190735, 0.06853500008583069 ], [ 0.6447489857673645, 0.233801007270813, 0.4743410050868988 ], [ 0.8255550265312195, 0.06925799697637558, 0.5310770273208618 ], [ 0.9257230162620544, 0.2564530074596405, 0.907912015914917 ], [ 0.3900719881057739, 0.6798340082168579, 0.2018440067768097 ], [ 0.1744450032711029, 0.9307420253753662, 0.46892300248146057 ], [ 0.25258201360702515, 0.5739129781723022, 0.6432790160179138 ], [ 0.07427699863910675, 0.7564529776573181, 0.592087984085083 ], [ 0.1815270036458969, 0.8248900175094604, 0.7528330087661743 ], [ 0.2924650013446808, 0.12095999717712402, 0.7412269711494446 ], [ 0.8774449825286865, 0.8983870148658752, 0.3796960115432739 ], [ 0.8255550265312195, 0.4307419955730438, 0.031076999381184578 ], [ 0.1815270036458969, 0.6751099824905396, 0.2528330087661743 ], [ 0.6099280118942261, 0.3201659917831421, 0.7981560230255127 ], [ 0.3552510142326355, 0.733801007270813, 0.025659000501036644 ], [ 0.8774449825286865, 0.6016129851341248, 0.8796960115432739 ], [ 0.1744450032711029, 0.5692579746246338, 0.9689229726791382 ], [ 0.3900719881057739, 0.8201659917831421, 0.7018439769744873 ], [ 0.6447489857673645, 0.266198992729187, 0.9743409752845764 ], [ 0.7075350284576416, 0.879040002822876, 0.25877299904823303 ], [ 0.3280409872531891, 0.10976999998092651, 0.5685349702835083 ], [ 0.8184729814529419, 0.32488998770713806, 0.7471669912338257 ], [ 0.6099280118942261, 0.17983399331569672, 0.2981559932231903 ], [ 0.12255500257015228, 0.39838701486587524, 0.12030400335788727 ], [ 0.12255500257015228, 0.10161300003528595, 0.6203039884567261 ], [ 0.25258201360702515, 0.9260870218276978, 0.14327900111675262 ] ]
{ "a": 14.466340065002441, "b": 8.468890190124512, "c": 16.72447395324707, "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, 92, 92, 92, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.21315337717533112, 0.6373347043991089, 0.6611143350601196 ], [ 0.7868466377258301, 0.13733473420143127, 0.8388856649398804 ], [ 0.7868466377258301, 0.3626652657985687, 0.33888569474220276 ], [ 0.21315337717533112, 0.8626652956008911, 0.16111432015895844 ], [ 0.8211019039154053, 0.8902167081832886, 0.8616530299186707 ], [ 0.5727221369743347, 0.6284897327423096, 0.9345464706420898 ], [ 0.8128211498260498, 0.36175891757011414, 0.8605993390083313 ], [ 0.8211019039154053, 0.6097832918167114, 0.36165302991867065 ], [ 0.5970032215118408, 0.1263572722673416, 0.9331231117248535 ], [ 0.9995607137680054, 0.36977618932724, 0.2619943618774414 ], [ 0.4029967486858368, 0.6263572573661804, 0.5668768882751465 ], [ 0.0004392899863887578, 0.63022381067276, 0.7380056381225586 ], [ 0.5727221369743347, 0.8715102672576904, 0.43454650044441223 ], [ 0.1871788650751114, 0.6382410526275635, 0.1394006460905075 ], [ 0.17889806628227234, 0.10978330671787262, 0.13834698498249054 ], [ 0.42727789282798767, 0.37151026725769043, 0.06545349955558777 ], [ 0.1871788650751114, 0.8617589473724365, 0.6394006609916687 ], [ 0.9995607137680054, 0.13022379577159882, 0.7619943618774414 ], [ 0.42727789282798767, 0.12848973274230957, 0.5654535293579102 ], [ 0.0004392899863887578, 0.86977618932724, 0.2380056381225586 ], [ 0.17889806628227234, 0.3902166783809662, 0.6383469700813293 ], [ 0.4029967486858368, 0.8736427426338196, 0.06687688082456589 ], [ 0.5970032215118408, 0.3736427426338196, 0.4331231117248535 ], [ 0.8128211498260498, 0.13824108242988586, 0.3605993688106537 ] ]
{ "a": 8.236954689025879, "b": 10.947968482971191, "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, 55, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
20
2
[ [ 0.7261838316917419, 0.8744513988494873, 0.8088383078575134 ], [ 0.27381616830825806, 0.3744513988494873, 0.6911616921424866 ], [ 0.7261838316917419, 0.6255486011505127, 0.3088383078575134 ], [ 0.27381616830825806, 0.1255486160516739, 0.19116167724132538 ], [ 0.32975122332572937, 0.9761374592781067, 0.5460804104804993 ], [ 0.5475071668624878, 0.3564981520175934, 0.49177247285842896 ], [ 0.87814861536026, 0.20790666341781616, 0.3923135995864868 ], [ 0.6702487468719482, 0.4761374294757843, 0.9539195895195007 ], [ 0.9414480328559875, 0.897777795791626, 0.1767059564590454 ], [ 0.05855197086930275, 0.10222221165895462, 0.8232940435409546 ], [ 0.6702487468719482, 0.023862570524215698, 0.45391958951950073 ], [ 0.87814861536026, 0.29209333658218384, 0.8923135995864868 ], [ 0.05855197086930275, 0.397777795791626, 0.3232940435409546 ], [ 0.4524928629398346, 0.856498122215271, 0.00822754018008709 ], [ 0.32975122332572937, 0.5238625407218933, 0.04608039930462837 ], [ 0.4524928629398346, 0.643501877784729, 0.508227527141571 ], [ 0.5475071668624878, 0.14350184798240662, 0.991772472858429 ], [ 0.12185139209032059, 0.7079066634178162, 0.10768640786409378 ], [ 0.12185139209032059, 0.7920933365821838, 0.6076864004135132 ], [ 0.9414480328559875, 0.602222204208374, 0.6767059564590454 ] ]
{ "a": 10.369245529174805, "b": 9.0557861328125, "c": 11.440775871276855, "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, 20, 20, 20, 20, 20, 20, 20, 20, 20, 79, 79, 79, 79, 79, 79, 79, 79 ]
18
2
[ [ 0.06855706870555878, 0.3210718035697937, 0.6917198896408081 ], [ 0.56855708360672, 0.1789282113313675, 0.6917198896408081 ], [ 0.43144291639328003, 0.8210718035697937, 0.3082801103591919 ], [ 0.25261929631233215, 0.3290860652923584, 0.2566359341144562 ], [ 0, 0, 0 ], [ 0.93144291639328, 0.6789281964302063, 0.3082801103591919 ], [ 0.24738070368766785, 0.8290860652923584, 0.7433640956878662 ], [ 0.7526193261146545, 0.1709139347076416, 0.2566359341144562 ], [ 0.7473806738853455, 0.6709139347076416, 0.7433640956878662 ], [ 0.5, 0.5, 0 ], [ 0.6290739178657532, 0.8694472908973694, 0.012541510164737701 ], [ 0.856048047542572, 0.9670802354812622, 0.580496609210968 ], [ 0.3709260821342468, 0.1305527240037918, 0.9874584674835205 ], [ 0.35604801774024963, 0.5329197645187378, 0.580496609210968 ], [ 0.8709260821342468, 0.369447261095047, 0.9874584674835205 ], [ 0.643951952457428, 0.4670802354812622, 0.41950342059135437 ], [ 0.14395198225975037, 0.03291976824402809, 0.41950342059135437 ], [ 0.12907391786575317, 0.6305527091026306, 0.012541510164737701 ] ]
{ "a": 7.719593524932861, "b": 8.060222625732422, "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, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
36
2
[ [ 0.1475861519575119, 0.836947500705719, 0.31857535243034363 ], [ 0.7612211108207703, 0.18021729588508606, 0.9255737662315369 ], [ 0.8524138331413269, 0.336947500705719, 0.18142463266849518 ], [ 0.8524138331413269, 0.163052499294281, 0.681424617767334 ], [ 0.7612211108207703, 0.31978270411491394, 0.42557376623153687 ], [ 0.23877890408039093, 0.8197827339172363, 0.07442624121904373 ], [ 0.36059337854385376, 0.49752137064933777, 0.19005891680717468 ], [ 0.23877890408039093, 0.6802172660827637, 0.5744262337684631 ], [ 0.1475861519575119, 0.663052499294281, 0.818575382232666 ], [ 0.6394066214561462, 0.5024785995483398, 0.8099410533905029 ], [ 0.6394066214561462, 0.9975214004516602, 0.3099410831928253 ], [ 0.36059337854385376, 0.0024786200374364853, 0.6900589466094971 ], [ 0.03287573903799057, 0.17482568323612213, 0.8669758439064026 ], [ 0.45313766598701477, 0.9873380064964294, 0.12482856214046478 ], [ 0.9443134665489197, 0.17640072107315063, 0.11185480654239655 ], [ 0.5236474275588989, 0.33800747990608215, 0.8648965954780579 ], [ 0.9443134665489197, 0.32359927892684937, 0.6118547916412354 ], [ 0.9671242833137512, 0.8251743316650391, 0.13302414119243622 ], [ 0.9737846255302429, 0.9990357160568237, 0.6285738348960876 ], [ 0.4652949869632721, 0.15943482518196106, 0.6204298138618469 ], [ 0.03287573903799057, 0.32517433166503906, 0.366975873708725 ], [ 0.5236474275588989, 0.16199252009391785, 0.3648965656757355 ], [ 0.055686548352241516, 0.8235992789268494, 0.8881452083587646 ], [ 0.9737846255302429, 0.5009642839431763, 0.12857381999492645 ], [ 0.5347050428390503, 0.6594348549842834, 0.8795701861381531 ], [ 0.5468623042106628, 0.0126620102673769, 0.875171422958374 ], [ 0.4652949869632721, 0.34056517481803894, 0.12042979151010513 ], [ 0.055686548352241516, 0.6764007210731506, 0.38814517855644226 ], [ 0.5468623042106628, 0.48733797669410706, 0.3751714527606964 ], [ 0.45313766598701477, 0.5126619935035706, 0.624828577041626 ], [ 0.47635260224342346, 0.6619924902915955, 0.13510341942310333 ], [ 0.026215359568595886, 0.0009642600198276341, 0.37142616510391235 ], [ 0.47635260224342346, 0.8380075097084045, 0.6351034045219421 ], [ 0.5347050428390503, 0.8405651450157166, 0.37957021594047546 ], [ 0.9671242833137512, 0.6748256683349609, 0.6330241560935974 ], [ 0.026215359568595886, 0.4990357458591461, 0.8714261651039124 ] ]
{ "a": 6.550220489501953, "b": 11.416996002197266, "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" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
40
2
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{ "a": 4.146947860717773, "b": 10.817774772644043, "c": 18.9864559173584, "alpha": 90, "beta": 96.23341369628906, "gamma": 90 }
14
B2S3
general_inorganic
false
null
2.4867
0.006752
-0.728044
false
[ "sulfide" ]
null
mp-572892
[ "S", "Ge" ]
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48
2
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{ "a": 6.764907360076904, "b": 16.28843116760254, "c": 11.91384506225586, "alpha": 90, "beta": 91.26904296875, "gamma": 90 }
14
GeS2
general_inorganic
false
null
2.2646
0
-0.663362
false
[ "sulfide" ]
null
mp-573425
[ "Co", "Y" ]
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52
2
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{ "a": 7.040008068084717, "b": 7.184873104095459, "c": 24.1391544342041, "alpha": 90, "beta": 102.2630615234375, "gamma": 90 }
14
Y8Co5
hard_negative
false
null
0
0.001223
-0.135636
true
[ "metallic" ]
null
mp-573622
[ "Co", "Dy" ]
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38
2
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{ "a": 8.203287124633789, "b": 11.280769348144531, "c": 11.16987419128418, "alpha": 90, "beta": 125.26193237304688, "gamma": 90 }
14
Dy12Co7
hard_negative
false
null
0
0
-0.160232
true
[ "metallic" ]
null
mp-574070
[ "Cs", "Pb" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
52
2
[ [ 0.3655727803707123, 0.7295448184013367, 0.879228413105011 ], [ 0.2285587340593338, 0.4583846926689148, 0.485422819852829 ], [ 0.7309510707855225, 0.9311689734458923, 0.3403925597667694 ], [ 0.7714412808418274, 0.5416153073310852, 0.5145771503448486 ], [ 0.8044684529304504, 0.2711666226387024, 0.9077577590942383 ], [ 0.3655727803707123, 0.7704551815986633, 0.379228413105011 ], [ 0.7714412808418274, 0.9583846926689148, 0.0145771699026227 ], [ 0.19553156197071075, 0.7711666226387024, 0.5922422409057617 ], [ 0.2690489590167999, 0.4311690032482147, 0.1596074402332306 ], [ 0.19553156197071075, 0.7288333773612976, 0.09224226325750351 ], [ 0.8044684529304504, 0.2288333773612976, 0.4077577292919159 ], [ 0.7309510707855225, 0.5688310265541077, 0.8403925895690918 ], [ 0.6344272494316101, 0.27045518159866333, 0.12077160179615021 ], [ 0.2690489590167999, 0.06883099675178528, 0.6596074104309082 ], [ 0.6344272494316101, 0.22954483330249786, 0.620771586894989 ], [ 0.2285587340593338, 0.04161529988050461, 0.9854228496551514 ], [ 0.5992216467857361, 0.7134526968002319, 0.6337591409683228 ], [ 0.17740154266357422, 0.9898183941841125, 0.3979548215866089 ], [ 0.4007783532142639, 0.21345271170139313, 0.8662408590316772 ], [ 0.05172618106007576, 0.6027906537055969, 0.24491260945796967 ], [ 0.4007783532142639, 0.28654730319976807, 0.36624082922935486 ], [ 0.539124608039856, 0.9211936593055725, 0.5942573547363281 ], [ 0.8225984573364258, 0.01018160954117775, 0.6020451784133911 ], [ 0.7979224920272827, 0.006586339790374041, 0.7761497497558594 ], [ 0.9411884546279907, 0.8018838167190552, 0.22627930343151093 ], [ 0.06927032768726349, 0.17729216814041138, 0.13045266270637512 ], [ 0.06927032768726349, 0.3227078318595886, 0.6304526925086975 ], [ 0.9482738375663757, 0.3972093164920807, 0.7550873756408691 ], [ 0.05881154164671898, 0.3018837869167328, 0.27372071146965027 ], [ 0.46087539196014404, 0.4211936295032501, 0.9057426452636719 ], [ 0.9307296872138977, 0.6772921681404114, 0.3695473372936249 ], [ 0.20207750797271729, 0.9934136867523193, 0.22385026514530182 ], [ 0.46087539196014404, 0.07880637049674988, 0.4057426154613495 ], [ 0.5992216467857361, 0.7865473031997681, 0.13375917077064514 ], [ 0.9307296872138977, 0.8227078318595886, 0.8695473074913025 ], [ 0.5952935814857483, 0.8446652889251709, 0.7729913592338562 ], [ 0.539124608039856, 0.5788063406944275, 0.09425737708806992 ], [ 0.05172618106007576, 0.8972093462944031, 0.7449126243591309 ], [ 0.9411884546279907, 0.6981161832809448, 0.7262793183326721 ], [ 0.17740154266357422, 0.5101816058158875, 0.8979548215866089 ], [ 0.7979224920272827, 0.49341365694999695, 0.276149719953537 ], [ 0.05881154164671898, 0.1981162130832672, 0.7737206816673279 ], [ 0.7913010716438293, 0.6907202005386353, 0.058864761143922806 ], [ 0.20869894325733185, 0.30927979946136475, 0.9411352276802063 ], [ 0.5952935814857483, 0.6553347110748291, 0.2729913592338562 ], [ 0.7913010716438293, 0.8092797994613647, 0.5588647723197937 ], [ 0.20207750797271729, 0.5065863132476807, 0.7238502502441406 ], [ 0.4047064185142517, 0.3446652889251709, 0.7270086407661438 ], [ 0.9482738375663757, 0.10279066860675812, 0.25508737564086914 ], [ 0.4047064185142517, 0.1553347110748291, 0.2270086407661438 ], [ 0.8225984573364258, 0.48981839418411255, 0.10204517841339111 ], [ 0.20869894325733185, 0.19072018563747406, 0.4411352276802063 ] ]
{ "a": 10.124253273010254, "b": 14.924734115600586, "c": 17.386493682861328, "alpha": 90, "beta": 115.03768157958984, "gamma": 90 }
14
Cs4Pb9
general_inorganic
false
null
0.9065
0
-0.187678
false
null
null
mp-574086
[ "Si", "Br" ]
[ 14, 14, 14, 14, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
20
2
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{ "a": 10.40612506866455, "b": 6.823054313659668, "c": 10.574865341186523, "alpha": 90, "beta": 102.90604400634766, "gamma": 90 }
14
SiBr4
general_inorganic
false
null
4.1127
0.000057
-1.260898
false
[ "halide" ]
null
mp-581212
[ "S", "Cu" ]
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144
2
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{ "a": 13.352225303649902, "b": 11.915826797485352, "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, 58, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
28
2
[ [ 0.25996649265289307, 0.5641220808029175, 0.26062923669815063 ], [ 0.25996649265289307, 0.9358779191970825, 0.7606292366981506 ], [ 0.7400335073471069, 0.06412211060523987, 0.23937076330184937 ], [ 0.7400335073471069, 0.43587788939476013, 0.7393707633018494 ], [ 0.2425021231174469, 0.856741189956665, 0.1493687927722931 ], [ 0.7574978470802307, 0.35674116015434265, 0.3506312072277069 ], [ 0.776381254196167, 0.5958577990531921, 0.4372628331184387 ], [ 0.2488720864057541, 0.255452424287796, 0.3180706202983856 ], [ 0.5002458691596985, 0.1937713623046875, 0.5670995116233826 ], [ 0.7498741745948792, 0.5157366991043091, 0.09910917282104492 ], [ 0.25012579560279846, 0.4842633008956909, 0.9008908271789551 ], [ 0.4997541308403015, 0.6937713623046875, 0.9329004883766174 ], [ 0.5002458691596985, 0.3062286376953125, 0.06709948927164078 ], [ 0.25012579560279846, 0.015736689791083336, 0.4008908271789551 ], [ 0.9912120699882507, 0.18944649398326874, 0.562010645866394 ], [ 0.7574978470802307, 0.14325882494449615, 0.8506312370300293 ], [ 0.776381254196167, 0.9041422009468079, 0.9372628331184387 ], [ 0.2236187756061554, 0.09585776925086975, 0.06273716688156128 ], [ 0.2425021231174469, 0.643258810043335, 0.6493687629699707 ], [ 0.7498741745948792, 0.9842633008956909, 0.5991091728210449 ], [ 0.7511278986930847, 0.7445476055145264, 0.6819294095039368 ], [ 0.4997541308403015, 0.8062286376953125, 0.4329005181789398 ], [ 0.008787949569523335, 0.8105534911155701, 0.43798935413360596 ], [ 0.2488720864057541, 0.24454757571220398, 0.8180705904960632 ], [ 0.2236187756061554, 0.40414223074913025, 0.5627371668815613 ], [ 0.9912120699882507, 0.31055352091789246, 0.062010638415813446 ], [ 0.008787949569523335, 0.6894465088844299, 0.937989354133606 ], [ 0.7511278986930847, 0.7554523944854736, 0.18192937970161438 ] ]
{ "a": 5.037924289703369, "b": 10.047588348388672, "c": 8.011784553527832, "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
[ [ 0.20468348264694214, 0.07992032170295715, 0.4262460172176361 ], [ 0.7953165173530579, 0.5799202919006348, 0.07375398278236389 ], [ 0.9696213006973267, 0.40328869223594666, 0.6496611833572388 ], [ 0.030378710478544235, 0.9032886624336243, 0.8503388166427612 ], [ 0.030378710478544235, 0.5967113375663757, 0.35033878684043884 ], [ 0.9696213006973267, 0.09671132266521454, 0.14966121315956116 ], [ 0.5713534355163574, 0.6561344861984253, 0.7923619151115417 ], [ 0.4286465644836426, 0.1561344563961029, 0.7076380848884583 ], [ 0.4286465644836426, 0.3438655436038971, 0.20763808488845825 ], [ 0.5713534355163574, 0.8438655138015747, 0.29236191511154175 ], [ 0.20468348264694214, 0.42007967829704285, 0.9262460470199585 ], [ 0.7953165173530579, 0.9200797080993652, 0.5737539529800415 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.772834062576294, 0.22738948464393616, 0.37829890847206116 ], [ 0.22716593742370605, 0.7273895144462585, 0.12170109152793884 ], [ 0.22716593742370605, 0.7726104855537415, 0.6217010617256165 ], [ 0.772834062576294, 0.27261051535606384, 0.8782989382743835 ] ]
{ "a": 5.600691795349121, "b": 5.382630348205566, "c": 9.487547874450684, "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, 74, 74, 74, 74, 74, 74, 74, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
32
2
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{ "a": 7.718894004821777, "b": 7.680222034454346, "c": 7.750958442687988, "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, 17, 17, 17, 17, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
32
2
[ [ 0.21533755958080292, 0.9281564950942993, 0.41995829343795776 ], [ 0.6159471273422241, 0.9942728281021118, 0.8679999709129333 ], [ 0.6159471273422241, 0.5057271718978882, 0.36799997091293335 ], [ 0.38405290246009827, 0.4942728281021118, 0.6320000290870667 ], [ 0.7846624255180359, 0.07184351980686188, 0.5800417065620422 ], [ 0.7846624255180359, 0.42815646529197693, 0.08004172146320343 ], [ 0.38405290246009827, 0.005727170035243034, 0.13200001418590546 ], [ 0.21533755958080292, 0.5718435049057007, 0.9199582934379578 ], [ 0.4055821895599365, 0.6975096464157104, 0.05025592818856239 ], [ 0.3529438376426697, 0.2869332432746887, 0.2085927575826645 ], [ 0.8776363730430603, 0.7255464196205139, 0.024913379922509193 ], [ 0.3529438376426697, 0.21306677162647247, 0.7085927724838257 ], [ 0.8178099393844604, 0.4050122797489166, 0.3698243200778961 ], [ 0.9102948904037476, 0.9893785119056702, 0.6698213219642639 ], [ 0.08970513194799423, 0.010621489956974983, 0.33017870783805847 ], [ 0.12236364930868149, 0.2255464345216751, 0.47508662939071655 ], [ 0.4055821895599365, 0.8024903535842896, 0.5502559542655945 ], [ 0.12236364930868149, 0.2744535505771637, 0.9750866293907166 ], [ 0.18219004571437836, 0.594987690448761, 0.6301757097244263 ], [ 0.30861398577690125, 0.6220144629478455, 0.3570665121078491 ], [ 0.8178099393844604, 0.09498772025108337, 0.8698242902755737 ], [ 0.6470561623573303, 0.7130667567253113, 0.7914072275161743 ], [ 0.6913860440254211, 0.12201444804668427, 0.14293348789215088 ], [ 0.9102948904037476, 0.5106214880943298, 0.16982130706310272 ], [ 0.6913860440254211, 0.37798553705215454, 0.6429334878921509 ], [ 0.8776363730430603, 0.7744535803794861, 0.5249133706092834 ], [ 0.30861398577690125, 0.8779855370521545, 0.8570665121078491 ], [ 0.5944178104400635, 0.19750964641571045, 0.4497440755367279 ], [ 0.5944178104400635, 0.30249035358428955, 0.9497440457344055 ], [ 0.08970513194799423, 0.48937851190567017, 0.8301786780357361 ], [ 0.6470561623573303, 0.7869332432746887, 0.2914072275161743 ], [ 0.18219004571437836, 0.905012309551239, 0.13017569482326508 ] ]
{ "a": 7.720076560974121, "b": 4.254649639129639, "c": 15.05671501159668, "alpha": 90, "beta": 96.11405181884766, "gamma": 90 }
14
ClF3
general_inorganic
false
null
2.5175
0
-0.618293
false
[ "halide" ]
null
mp-628742
[ "Sb", "Cs" ]
[ 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 55, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
52
2
[ [ 0.47595182061195374, 0.5695382952690125, 0.5739718675613403 ], [ 0.7407899498939514, 0.3965851664543152, 0.021099980920553207 ], [ 0.23555238544940948, 0.8069831132888794, 0.31089746952056885 ], [ 0.2592100501060486, 0.6034148335456848, 0.9789000153541565 ], [ 0.7112551331520081, 0.5366494059562683, 0.7423890829086304 ], [ 0.7644476294517517, 0.1930169016122818, 0.6891025304794312 ], [ 0.9741120934486389, 0.8152453303337097, 0.6225187182426453 ], [ 0.7112551331520081, 0.9633505940437317, 0.24238908290863037 ], [ 0.9741120934486389, 0.6847546696662903, 0.12251871079206467 ], [ 0.23555238544940948, 0.6930168867111206, 0.8108974695205688 ], [ 0.02588791958987713, 0.1847546547651291, 0.37748128175735474 ], [ 0.02588791958987713, 0.3152453303337097, 0.8774812817573547 ], [ 0.28874489665031433, 0.4633505940437317, 0.25761091709136963 ], [ 0.7644476294517517, 0.3069831132888794, 0.18910251557826996 ], [ 0.47595182061195374, 0.9304617047309875, 0.07397188246250153 ], [ 0.7407899498939514, 0.10341481864452362, 0.5210999846458435 ], [ 0.5240482091903687, 0.43046167492866516, 0.42602813243865967 ], [ 0.2592100501060486, 0.8965851664543152, 0.4789000153541565 ], [ 0.5240482091903687, 0.06953831762075424, 0.9260281324386597 ], [ 0.28874489665031433, 0.036649398505687714, 0.7576109170913696 ], [ 0.4867832064628601, 0.6999326348304749, 0.1834329515695572 ], [ 0.7616543769836426, 0.7522262930870056, 0.47567784786224365 ], [ 0.3039664924144745, 0.14217457175254822, 0.16356675326824188 ], [ 0.1931946873664856, 0.1285386085510254, 0.2560514807701111 ], [ 0.8080958724021912, 0.6390309929847717, 0.8870769143104553 ], [ 0.012300790287554264, 0.5236830115318298, 0.3747948408126831 ], [ 0.6960334777832031, 0.6421745419502258, 0.3364332318305969 ], [ 0.06052219122648239, 0.5965827107429504, 0.47219738364219666 ], [ 0.5132167935371399, 0.19993261992931366, 0.316567063331604 ], [ 0.012300790287554264, 0.9763169884681702, 0.8747948408126831 ], [ 0.19190414249897003, 0.13903097808361053, 0.6129230856895447 ], [ 0.4867832064628601, 0.8000673651695251, 0.683432936668396 ], [ 0.1931946873664856, 0.3714613914489746, 0.7560514807701111 ], [ 0.5132167935371399, 0.30006736516952515, 0.816567063331604 ], [ 0.9876992106437683, 0.47631698846817017, 0.6252051591873169 ], [ 0.531643271446228, 0.03897827863693237, 0.3910464644432068 ], [ 0.23834563791751862, 0.2522262930870056, 0.0243221502751112 ], [ 0.23834563791751862, 0.24777370691299438, 0.5243221521377563 ], [ 0.8080958724021912, 0.8609690070152283, 0.38707688450813293 ], [ 0.6960334777832031, 0.8578254580497742, 0.8364332318305969 ], [ 0.8068053126335144, 0.6285386085510254, 0.24394851922988892 ], [ 0.8068053126335144, 0.8714613914489746, 0.7439485192298889 ], [ 0.939477801322937, 0.40341728925704956, 0.5278026461601257 ], [ 0.531643271446228, 0.4610217213630676, 0.8910464644432068 ], [ 0.06052219122648239, 0.9034172892570496, 0.9721973538398743 ], [ 0.46835675835609436, 0.5389782786369324, 0.10895354300737381 ], [ 0.9876992106437683, 0.02368302084505558, 0.1252051740884781 ], [ 0.939477801322937, 0.09658271074295044, 0.02780262939631939 ], [ 0.19190414249897003, 0.36096900701522827, 0.11292310804128647 ], [ 0.46835675835609436, 0.9610217213630676, 0.6089535355567932 ], [ 0.7616543769836426, 0.7477737069129944, 0.9756778478622437 ], [ 0.3039664924144745, 0.3578254282474518, 0.6635667681694031 ] ]
{ "a": 7.3924384117126465, "b": 11.564851760864258, "c": 28.134546279907227, "alpha": 90, "beta": 96.97923278808594, "gamma": 90 }
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
[ [ 0.8906220197677612, 0.8767799735069275, 0.9343770146369934 ], [ 0.8906220197677612, 0.6232200264930725, 0.4343770146369934 ], [ 0.10937800258398056, 0.12321999669075012, 0.06562300026416779 ], [ 0.10937800258398056, 0.3767800033092499, 0.5656229853630066 ], [ 0.9968000054359436, 0.34906598925590515, 0.0005469999741762877 ], [ 0.0031999999191612005, 0.8490660190582275, 0.49945300817489624 ], [ 0.0031999999191612005, 0.6509339809417725, 0.9994530081748962 ], [ 0.9968000054359436, 0.15093399584293365, 0.5005469918251038 ] ]
{ "a": 4.086217880249023, "b": 11.198834419250488, "c": 5.68130350112915, "alpha": 90, "beta": 133.6060333251953, "gamma": 90 }
14
InS
general_inorganic
false
null
0.4359
0.027838
-0.655519
false
[ "sulfide" ]
null
mp-634117
[ "H", "B" ]
[ 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
16
2
[ [ 0.1424858123064041, 0.5438097715377808, 0.6446236968040466 ], [ 0.8575142025947571, 0.04380977153778076, 0.8553763031959534 ], [ 0.8575142025947571, 0.45619022846221924, 0.35537630319595337 ], [ 0.1424858123064041, 0.9561902284622192, 0.14462371170520782 ], [ 0.3867759108543396, 0.6511780619621277, 0.671324610710144 ], [ 0.6132240891456604, 0.1511780470609665, 0.828675389289856 ], [ 0.6132240891456604, 0.3488219380378723, 0.32867535948753357 ], [ 0.3867759108543396, 0.8488219380378723, 0.17132462561130524 ], [ 0.08781120926141739, 0.4952443242073059, 0.8103697299957275 ], [ 0.9121887683868408, 0.9952443242073059, 0.6896302700042725 ], [ 0.9121887683868408, 0.5047556757926941, 0.18963028490543365 ], [ 0.08781120926141739, 0.004755690228193998, 0.31036970019340515 ], [ 0.8588812351226807, 0.6313865184783936, 0.4759496748447418 ], [ 0.14111877977848053, 0.13138650357723236, 0.024050330743193626 ], [ 0.14111877977848053, 0.36861348152160645, 0.5240503549575806 ], [ 0.8588812351226807, 0.8686134815216064, 0.9759496450424194 ] ]
{ "a": 4.290596008300781, "b": 6.189063549041748, "c": 6.193262577056885, "alpha": 90, "beta": 116.53679656982422, "gamma": 90 }
14
BH3
general_inorganic
false
null
5.3252
0.012223
-0.044936
false
null
null
mp-636675
[ "Ga", "I" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
20
2
[ [ 0.8767867088317871, 0.5952968597412109, 0.44020602107048035 ], [ 0.271651953458786, 0.8889628648757935, 0.8052902221679688 ], [ 0.7283480763435364, 0.38896286487579346, 0.6947097778320312 ], [ 0.8767867088317871, 0.9047031402587891, 0.9402060508728027 ], [ 0.12321331351995468, 0.09529685974121094, 0.059793971478939056 ], [ 0.7283480763435364, 0.11103715002536774, 0.19470976293087006 ], [ 0.271651953458786, 0.6110371351242065, 0.30529025197029114 ], [ 0.12321331351995468, 0.40470314025878906, 0.5597939491271973 ], [ 0.5971472859382629, 0.020072700455784798, 0.745716392993927 ], [ 0.40285271406173706, 0.5200726985931396, 0.754283607006073 ], [ 0.31612280011177063, 0.29515981674194336, 0.46483731269836426 ], [ 0.31612280011177063, 0.20484018325805664, 0.9648373126983643 ], [ 0.5971472859382629, 0.47992730140686035, 0.245716392993927 ], [ 0.04807642847299576, 0.6697142720222473, 0.9052906632423401 ], [ 0.40285271406173706, 0.9799273014068604, 0.254283607006073 ], [ 0.9519235491752625, 0.1697142869234085, 0.5947093367576599 ], [ 0.04807642847299576, 0.8302857279777527, 0.4052906930446625 ], [ 0.6838772296905518, 0.7048401832580566, 0.5351626873016357 ], [ 0.6838772296905518, 0.7951598167419434, 0.03516269102692604 ], [ 0.9519235491752625, 0.3302856981754303, 0.09470930695533752 ] ]
{ "a": 7.762927532196045, "b": 8.593996047973633, "c": 13.963650703430176, "alpha": 90, "beta": 121.94184112548828, "gamma": 90 }
14
Ga2I3
general_inorganic
false
null
2.2709
0
-0.658623
false
[ "halide" ]
null
mp-637209
[ "N", "As" ]
[ 33, 33, 33, 33, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
40
2
[ [ 0.6216539740562439, 0.5533589720726013, 0.28679999709129333 ], [ 0.3783459961414337, 0.4466409981250763, 0.7131999731063843 ], [ 0.8783460259437561, 0.05335899814963341, 0.7131999731063843 ], [ 0.12165399640798569, 0.9466410279273987, 0.28679999709129333 ], [ 0.14950600266456604, 0.802249014377594, 0.1727840006351471 ], [ 0.48210400342941284, 0.18316799402236938, 0.4773469865322113 ], [ 0.9780949950218201, 0.22261400520801544, 0.9743289947509766 ], [ 0.07850699871778488, 0.5212270021438599, 0.21922899782657623 ], [ 0.09154800325632095, 0.2505970001220703, 0.11363200098276138 ], [ 0.8634120225906372, 0.9820219874382019, 0.11076699942350388 ], [ 0.9779080152511597, 0.22068600356578827, 0.49973899126052856 ], [ 0.3634119927883148, 0.5179780125617981, 0.11076699942350388 ], [ 0.9821040034294128, 0.3168320059776306, 0.4773469865322113 ], [ 0.5236250162124634, 0.6173999905586243, 0.4863409996032715 ], [ 0.9214929938316345, 0.47877299785614014, 0.780771017074585 ], [ 0.6495059728622437, 0.697750985622406, 0.1727840006351471 ], [ 0.022091999650001526, 0.7793139815330505, 0.5002610087394714 ], [ 0.9763749837875366, 0.11739999800920486, 0.5136590003967285 ], [ 0.8504940271377563, 0.1977510005235672, 0.8272160291671753 ], [ 0.9084519743919373, 0.7494029998779297, 0.8863679766654968 ], [ 0.2804799973964691, 0.021038999781012535, 0.8285279870033264 ], [ 0.023624999448657036, 0.8826000094413757, 0.4863409996032715 ], [ 0.13658800721168518, 0.01797799952328205, 0.8892329931259155 ], [ 0.47809499502182007, 0.27738600969314575, 0.9743289947509766 ], [ 0.476375013589859, 0.38260000944137573, 0.5136590003967285 ], [ 0.021904999390244484, 0.7773860096931458, 0.02567099966108799 ], [ 0.6365879774093628, 0.4820219874382019, 0.8892329931259155 ], [ 0.35049399733543396, 0.302249014377594, 0.8272160291671753 ], [ 0.017896000295877457, 0.6831679940223694, 0.5226529836654663 ], [ 0.7804800271987915, 0.4789609909057617, 0.8285279870033264 ], [ 0.4214929938316345, 0.021227000281214714, 0.780771017074585 ], [ 0.4779079854488373, 0.2793140113353729, 0.49973899126052856 ], [ 0.5915480256080627, 0.2494029998779297, 0.11363200098276138 ], [ 0.5219050049781799, 0.7226139903068542, 0.02567099966108799 ], [ 0.40845200419425964, 0.7505970001220703, 0.8863679766654968 ], [ 0.21952000260353088, 0.5210390090942383, 0.1714719980955124 ], [ 0.5220919847488403, 0.7206860184669495, 0.5002610087394714 ], [ 0.5178959965705872, 0.8168320059776306, 0.5226529836654663 ], [ 0.5785070061683655, 0.9787729978561401, 0.21922899782657623 ], [ 0.7195199728012085, 0.9789609909057617, 0.1714719980955124 ] ]
{ "a": 7.06355619430542, "b": 11.843188285827637, "c": 7.407740116119385, "alpha": 90, "beta": 107.22929382324219, "gamma": 90 }
14
AsN9
general_inorganic
false
null
3.1971
0.645078
0.645078
false
null
null
mp-641
[ "S", "As" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
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{ "a": 4.471790790557861, "b": 10.04218864440918, "c": 12.198954582214355, "alpha": 90, "beta": 110.99217224121094, "gamma": 90 }
14
As2S3
general_inorganic
false
null
2.0989
0.000061
-0.156449
false
[ "sulfide" ]
null
mp-647589
[ "Ge", "La" ]
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68
2
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{ "a": 8.835906028747559, "b": 14.366262435913086, "c": 15.686420440673828, "alpha": 90, "beta": 124.15410614013672, "gamma": 90 }
14
La6Ge11
hard_negative
false
null
0
0.00089
-0.809589
true
[ "metallic" ]
null
mp-651155
[ "Te", "I" ]
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80
2
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{ "a": 11.619828224182129, "b": 14.431408882141113, "c": 22.942602157592773, "alpha": 90, "beta": 97.97793579101562, "gamma": 90 }
14
TeI4
general_inorganic
false
null
1.7649
0.002459
-0.422684
false
[ "halide" ]
null
mp-669426
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.8756615519523621, 0.9078800678253174, 0.7099356055259705 ], [ 0.6266576051712036, 0.7640597820281982, 0.33510521054267883 ], [ 0.6266576051712036, 0.7359402179718018, 0.8351051807403564 ], [ 0.8756615519523621, 0.5921199321746826, 0.20993562042713165 ], [ 0.12433841824531555, 0.092119961977005, 0.29006439447402954 ], [ 0.3733423948287964, 0.26405981183052063, 0.16489478945732117 ], [ 0.3733423948287964, 0.23594020307064056, 0.6648948192596436 ], [ 0.12433841824531555, 0.407880038022995, 0.7900643944740295 ], [ 0.292149156332016, 0.3582887053489685, 0.9793890714645386 ], [ 0.292149156332016, 0.1417112797498703, 0.4793890714645386 ], [ 0.478468656539917, 0.5185662508010864, 0.2879438102245331 ], [ 0.2010057121515274, 0.16191023588180542, 0.17605523765087128 ], [ 0.05830249935388565, 0.7768566012382507, 0.26313379406929016 ], [ 0.478468656539917, 0.9814337491989136, 0.7879437804222107 ], [ 0.9416974782943726, 0.2768566310405731, 0.23686620593070984 ], [ 0.9416974782943726, 0.22314338386058807, 0.7368662357330322 ], [ 0.7989943027496338, 0.6619102358818054, 0.32394474744796753 ], [ 0.7078508734703064, 0.6417112946510315, 0.02061091922223568 ], [ 0.521531343460083, 0.018566269427537918, 0.2120562046766281 ], [ 0.7078508734703064, 0.8582887053489685, 0.5206109285354614 ], [ 0.7989943027496338, 0.8380897641181946, 0.8239447474479675 ], [ 0.521531343460083, 0.4814337193965912, 0.7120562195777893 ], [ 0.2010057121515274, 0.3380897641181946, 0.6760552525520325 ], [ 0.05830249935388565, 0.7231433987617493, 0.7631337642669678 ] ]
{ "a": 8.522990226745605, "b": 4.894196033477783, "c": 9.770744323730469, "alpha": 90, "beta": 123.75920867919922, "gamma": 90 }
14
SiO2
general_inorganic
false
null
5.538
0.007127
-3.265704
false
[ "oxide", "silicate" ]
null
mp-669547
[ "Si", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 14, 14, 14, 14, 14, 14, 14, 14 ]
24
2
[ [ 0.5759479999542236, 0.9304140210151672, 0.8096629977226257 ], [ 0.42405200004577637, 0.43041399121284485, 0.6903370022773743 ], [ 0.611847996711731, 0.830610990524292, 0.4019260108470917 ], [ 0.11639299988746643, 0.4682979881763458, 0.3251509964466095 ], [ 0.737542986869812, 0.3095409870147705, 0.41670098900794983 ], [ 0.8836069703102112, 0.5317019820213318, 0.6748489737510681 ], [ 0.5759479999542236, 0.5695859789848328, 0.30966299772262573 ], [ 0.262457013130188, 0.6904590129852295, 0.5832989811897278 ], [ 0.737542986869812, 0.1904589980840683, 0.9167010188102722 ], [ 0.38815200328826904, 0.330610990524292, 0.09807399660348892 ], [ 0.11639299988746643, 0.03170200064778328, 0.8251510262489319 ], [ 0.8836069703102112, 0.9682980179786682, 0.1748490035533905 ], [ 0.262457013130188, 0.8095409870147705, 0.08329900354146957 ], [ 0.38815200328826904, 0.16938899457454681, 0.5980740189552307 ], [ 0.42405200004577637, 0.06958600133657455, 0.19033700227737427 ], [ 0.611847996711731, 0.669389009475708, 0.9019259810447693 ], [ 0.9417600035667419, 0.7031620144844055, 0.26579201221466064 ], [ 0.21468700468540192, 0.9347969889640808, 0.4724000096321106 ], [ 0.7853130102157593, 0.06520300358533859, 0.5275999903678894 ], [ 0.21468700468540192, 0.5652030110359192, 0.9724000096321106 ], [ 0.058240000158548355, 0.20316199958324432, 0.23420800268650055 ], [ 0.058240000158548355, 0.2968379855155945, 0.7342079877853394 ], [ 0.9417600035667419, 0.7968379855155945, 0.7657920122146606 ], [ 0.7853130102157593, 0.4347969889640808, 0.02759999968111515 ] ]
{ "a": 5.858510971069336, "b": 10.027593612670898, "c": 5.972929000854492, "alpha": 90, "beta": 93.88494110107422, "gamma": 90 }
14
Re2Si
hard_negative
false
null
0
0.332373
0.135191
true
[ "metallic" ]
null
mp-685128
[ "S", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
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14
Fe7S8
hard_negative
false
null
0
0.166672
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true
[ "sulfide", "metallic" ]
null
mp-687150
[ "O", "U" ]
[ 92, 92, 8, 8, 8, 8, 8, 8, 8, 8 ]
10
2
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{ "a": 5.4799370765686035, "b": 5.276672840118408, "c": 6.081972122192383, "alpha": 90, "beta": 111.59297943115234, "gamma": 90 }
14
UO4
hard_negative
false
null
0
0.37009
-2.519654
true
[ "oxide", "metallic" ]
null
mp-706664
[ "H", "B" ]
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184
2
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{ "a": 7.334634780883789, "b": 15.6561279296875, "c": 16.606582641601562, "alpha": 90, "beta": 114.74263763427734, "gamma": 90 }
14
B10H13
general_inorganic
false
null
3.41
0.005489
-0.091313
false
null
null
mp-706937
[ "H", "B" ]
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160
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14
B9H11
general_inorganic
false
null
3.3443
0.002621
-0.095472
false
null
null
mp-720515
[ "H", "N" ]
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40
2
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{ "a": 5.789999961853027, "b": 5.4990949630737305, "c": 12.659451484680176, "alpha": 90, "beta": 114.91188049316406, "gamma": 90 }
14
HN
general_inorganic
false
null
4.363
0.147845
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false
null
null
mp-7262
[ "Zn", "As" ]
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24
2
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{ "a": 8.023873329162598, "b": 7.694362640380859, "c": 9.26330280303955, "alpha": 90, "beta": 102.50121307373047, "gamma": 90 }
14
ZnAs2
general_inorganic
false
null
0.2241
0
-0.148991
false
null
null
mp-727952
[ "O", "I" ]
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44
2
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{ "a": 7.690539836883545, "b": 7.885156154632568, "c": 13.813767433166504, "alpha": 90, "beta": 123.46290588378906, "gamma": 90 }
14
I3O8
hard_negative
false
null
0
0.099494
-0.622583
true
[ "oxide", "halide", "metallic" ]
null
mp-731362
[ "O", "W" ]
[ 74, 74, 74, 74, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.8302800059318542, 0.5662369728088379, 0.6871740221977234 ], [ 0.16971999406814575, 0.06623700261116028, 0.8128259778022766 ], [ 0.16971999406814575, 0.4337629973888397, 0.312826007604599 ], [ 0.8302800059318542, 0.9337630271911621, 0.1871740072965622 ], [ 0.5737059712409973, 0.7418569922447205, 0.6470950245857239 ], [ 0.4262939989566803, 0.24185700714588165, 0.8529049754142761 ], [ 0.4262939989566803, 0.25814300775527954, 0.3529050052165985 ], [ 0.5737059712409973, 0.7581430077552795, 0.1470949947834015 ], [ 0.5693470239639282, 0.4044699966907501, 0.6443639993667603 ], [ 0.43065300583839417, 0.9044700264930725, 0.8556360006332397 ], [ 0.43065300583839417, 0.5955299735069275, 0.35563600063323975 ], [ 0.5693470239639282, 0.09553000330924988, 0.14436399936676025 ], [ 0.8162509799003601, 0.5501890182495117, 0.5521479845046997 ], [ 0.1837490051984787, 0.050188999623060226, 0.9478520154953003 ], [ 0.1837490051984787, 0.44981101155281067, 0.4478519856929779 ], [ 0.8162509799003601, 0.9498109817504883, 0.0521479994058609 ], [ 0.90556800365448, 0.06129499897360802, 0.7169010043144226 ], [ 0.09443199634552002, 0.5612949728965759, 0.7830989956855774 ], [ 0.09443199634552002, 0.9387050271034241, 0.2830989956855774 ], [ 0.90556800365448, 0.4387049973011017, 0.2169010043144226 ], [ 0.7708550095558167, 0.5390120148658752, 0.826321005821228 ], [ 0.22914500534534454, 0.03901199996471405, 0.673678994178772 ], [ 0.22914500534534454, 0.46098798513412476, 0.17367899417877197 ], [ 0.7708550095558167, 0.9609879851341248, 0.326321005821228 ] ]
{ "a": 8.108591079711914, "b": 4.0015459060668945, "c": 13.17192554473877, "alpha": 90, "beta": 111.54353332519531, "gamma": 90 }
14
WO5
general_inorganic
false
null
0.3214
0.795029
-0.665544
false
[ "oxide" ]
null
mp-734582
[ "C", "S" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
64
2
[ [ 0.4496450126171112, 0.3546749949455261, 0.45610201358795166 ], [ 0.5503550171852112, 0.8546749949455261, 0.043898001313209534 ], [ 0.5503550171852112, 0.6453250050544739, 0.5438979864120483 ], [ 0.4496450126171112, 0.14532500505447388, 0.9561020135879517 ], [ 0.937824010848999, 0.5145670175552368, 0.2805210053920746 ], [ 0.06217600032687187, 0.014566999860107899, 0.21947899460792542 ], [ 0.06217600032687187, 0.48543301224708557, 0.7194790244102478 ], [ 0.937824010848999, 0.9854329824447632, 0.7805209755897522 ], [ 0.48121899366378784, 0.39550501108169556, 0.0440870001912117 ], [ 0.5187810063362122, 0.8955050110816956, 0.4559130072593689 ], [ 0.5187810063362122, 0.6044949889183044, 0.9559130072593689 ], [ 0.48121899366378784, 0.10449499636888504, 0.5440869927406311 ], [ 0.9200149774551392, 0.23707200586795807, 0.21747300028800964 ], [ 0.07998500019311905, 0.7370719909667969, 0.28252699971199036 ], [ 0.07998500019311905, 0.7629280090332031, 0.7825270295143127 ], [ 0.9200149774551392, 0.2629280090332031, 0.7174729704856873 ], [ 0.3379879891872406, 0.4145680069923401, 0.5074260234832764 ], [ 0.662011981010437, 0.9145680069923401, 0.9925739765167236 ], [ 0.662011981010437, 0.5854319930076599, 0.492574006319046 ], [ 0.3379879891872406, 0.08543200045824051, 0.007426000200212002 ], [ 0.7040979862213135, 0.3324509859085083, 0.4937730133533478 ], [ 0.2959020137786865, 0.8324509859085083, 0.006227000150829554 ], [ 0.2959020137786865, 0.6675490140914917, 0.5062270164489746 ], [ 0.7040979862213135, 0.1675489991903305, 0.9937729835510254 ], [ 0.3045719861984253, 0.31926101446151733, 0.3684549927711487 ], [ 0.6954280138015747, 0.8192610144615173, 0.13154500722885132 ], [ 0.6954280138015747, 0.6807389855384827, 0.6315450072288513 ], [ 0.3045719861984253, 0.18073900043964386, 0.8684549927711487 ], [ 0.8201550245285034, 0.45440199971199036, 0.3278859853744507 ], [ 0.17984500527381897, 0.9544020295143127, 0.17211399972438812 ], [ 0.17984500527381897, 0.5455979704856873, 0.6721140146255493 ], [ 0.8201550245285034, 0.045598000288009644, 0.8278859853744507 ], [ 0.8098589777946472, 0.5504249930381775, 0.18846000730991364 ], [ 0.1901410073041916, 0.05042500048875809, 0.31154000759124756 ], [ 0.1901410073041916, 0.4495750069618225, 0.8115400075912476 ], [ 0.8098589777946472, 0.9495750069618225, 0.6884599924087524 ], [ 0.18222099542617798, 0.5386210083961487, 0.3268609941005707 ], [ 0.817779004573822, 0.038621000945568085, 0.17313900589942932 ], [ 0.817779004573822, 0.4613789916038513, 0.6731389760971069 ], [ 0.18222099542617798, 0.9613789916038513, 0.8268610239028931 ], [ 0.3549399971961975, 0.33814701437950134, 0.9911760091781616 ], [ 0.6450600028038025, 0.838146984577179, 0.5088239908218384 ], [ 0.6450600028038025, 0.661853015422821, 0.008824000135064125 ], [ 0.3549399971961975, 0.16185300052165985, 0.4911760091781616 ], [ 0.7311540246009827, 0.41742199659347534, 0.0005510000046342611 ], [ 0.2688460052013397, 0.9174219965934753, 0.4994490146636963 ], [ 0.2688460052013397, 0.5825780034065247, 0.9994490146636963 ], [ 0.7311540246009827, 0.08257800340652466, 0.5005509853363037 ], [ 0.3590930104255676, 0.4300450086593628, 0.13901999592781067 ], [ 0.6409069895744324, 0.9300450086593628, 0.36098000407218933 ], [ 0.6409069895744324, 0.5699549913406372, 0.8609799742698669 ], [ 0.3590930104255676, 0.0699549987912178, 0.6390200257301331 ], [ 0.7592189908027649, 0.20365700125694275, 0.30149099230766296 ], [ 0.2407809942960739, 0.7036569714546204, 0.19850899279117584 ], [ 0.2407809942960739, 0.7963430285453796, 0.6985089778900146 ], [ 0.7592189908027649, 0.29634299874305725, 0.8014910221099854 ], [ 0.8447809815406799, 0.302280992269516, 0.173008993268013 ], [ 0.15521900355815887, 0.8022810220718384, 0.3269909918308258 ], [ 0.15521900355815887, 0.6977189779281616, 0.8269910216331482 ], [ 0.8447809815406799, 0.19771899282932281, 0.6730089783668518 ], [ 0.15826700627803802, 0.2060910016298294, 0.1773339956998825 ], [ 0.8417329788208008, 0.7060909867286682, 0.3226659893989563 ], [ 0.8417329788208008, 0.7939090132713318, 0.8226659893989563 ], [ 0.15826700627803802, 0.2939090132713318, 0.6773340106010437 ] ]
{ "a": 5.91854190826416, "b": 22.90630531311035, "c": 13.494619369506836, "alpha": 90, "beta": 90.08157348632812, "gamma": 90 }
14
CS3
general_inorganic
false
null
0.169
0.65847
0.65847
false
[ "sulfide" ]
null
mp-736227
[ "C", "N" ]
[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
[ [ 0.7036539912223816, 0.3626280128955841, 0.14152200520038605 ], [ 0.2963460087776184, 0.8626279830932617, 0.35847800970077515 ], [ 0.2963460087776184, 0.6373720169067383, 0.8584780097007751 ], [ 0.7036539912223816, 0.1373720020055771, 0.6415219902992249 ], [ 0.7498250007629395, 0.186366006731987, 0.2061389982700348 ], [ 0.25017499923706055, 0.6863660216331482, 0.2938610017299652 ], [ 0.25017499923706055, 0.8136339783668518, 0.7938609719276428 ], [ 0.7498250007629395, 0.3136340081691742, 0.7061390280723572 ], [ 0.8023020029067993, 0.4584819972515106, 0.10103499889373779 ], [ 0.19769799709320068, 0.958482027053833, 0.3989650011062622 ], [ 0.19769799709320068, 0.541517972946167, 0.8989650011062622 ], [ 0.8023020029067993, 0.04151799902319908, 0.6010349988937378 ], [ 0.5594559907913208, 0.4631730020046234, 0.11892499774694443 ], [ 0.4405440092086792, 0.963172972202301, 0.381074994802475 ], [ 0.4405440092086792, 0.536827027797699, 0.8810750246047974 ], [ 0.5594559907913208, 0.036827001720666885, 0.6189249753952026 ], [ 0.8283380270004272, 0.9593080282211304, 0.9055770039558411 ], [ 0.17166200280189514, 0.459307998418808, 0.5944229960441589 ], [ 0.17166200280189514, 0.04069200158119202, 0.09442300349473953 ], [ 0.8283380270004272, 0.5406919717788696, 0.40557700395584106 ], [ 0.7884269952774048, 0.04098699986934662, 0.2601040005683899 ], [ 0.21157300472259521, 0.5409870147705078, 0.2398959994316101 ], [ 0.21157300472259521, 0.9590129852294922, 0.7398959994316101 ], [ 0.7884269952774048, 0.4590129852294922, 0.7601040005683899 ], [ 0.8823519945144653, 0.5500659942626953, 0.06724800169467926 ], [ 0.11764799803495407, 0.05006600171327591, 0.43275201320648193 ], [ 0.11764799803495407, 0.4499340057373047, 0.9327520132064819 ], [ 0.8823519945144653, 0.9499340057373047, 0.5672479867935181 ], [ 0.4418399930000305, 0.5581570267677307, 0.09949800372123718 ], [ 0.5581600069999695, 0.058157000690698624, 0.4005019962787628 ], [ 0.5581600069999695, 0.4418430030345917, 0.9005020260810852 ], [ 0.4418399930000305, 0.9418429732322693, 0.5994979739189148 ] ]
{ "a": 9.562066078186035, "b": 4.4298248291015625, "c": 18.584447860717773, "alpha": 90, "beta": 104.13457489013672, "gamma": 90 }
14
CN
general_inorganic
false
null
0.1962
1.142626
1.142626
false
null
null
mp-753574
[ "F", "Mn" ]
[ 25, 25, 9, 9, 9, 9, 9, 9, 9, 9 ]
10
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.16734103858470917, 0.7258356213569641, 0.861963152885437 ], [ 0.6673410534858704, 0.7741643786430359, 0.861963152885437 ], [ 0.36402854323387146, 0.318948358297348, 0.6803361177444458 ], [ 0.8640285134315491, 0.18105165660381317, 0.6803361177444458 ], [ 0.13597147166728973, 0.8189483284950256, 0.3196639120578766 ], [ 0.6359714865684509, 0.6810516715049744, 0.3196639120578766 ], [ 0.33265894651412964, 0.2258356362581253, 0.138036847114563 ], [ 0.8326589465141296, 0.2741643786430359, 0.138036847114563 ] ]
{ "a": 5.247836589813232, "b": 4.602416038513184, "c": 5.360152244567871, "alpha": 90, "beta": 117.17742156982422, "gamma": 90 }
14
MnF4
general_inorganic
false
null
0.1966
0.06074
-2.335793
false
[ "halide" ]
null
mp-754531
[ "O", "Al" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.05164162814617157, 0.9570344090461731, 0.7677001953125 ], [ 0.05164162814617157, 0.5429655909538269, 0.2677001953125 ], [ 0.46587127447128296, 0.6559339761734009, 0.761430561542511 ], [ 0.534128725528717, 0.15593397617340088, 0.738569438457489 ], [ 0.46587127447128296, 0.8440660238265991, 0.2614305913448334 ], [ 0.534128725528717, 0.3440660238265991, 0.23856940865516663 ], [ 0.9483583569526672, 0.4570344090461731, 0.7322998046875 ], [ 0.9483583569526672, 0.042965590953826904, 0.2322998046875 ], [ 0.8256263136863708, 0.8905580639839172, 0.39382144808769226 ], [ 0.6798917651176453, 0.29496902227401733, 0.5991867780685425 ], [ 0.8256263136863708, 0.6094419360160828, 0.8938214778900146 ], [ 0.7498677968978882, 0.5201613306999207, 0.3276670575141907 ], [ 0.2501322329044342, 0.02016131952404976, 0.17233294248580933 ], [ 0.6798917651176453, 0.20503099262714386, 0.09918677806854248 ], [ 0.3201082646846771, 0.7949690222740173, 0.9008132219314575 ], [ 0.7498677968978882, 0.9798386693000793, 0.8276670575141907 ], [ 0.2501322329044342, 0.47983866930007935, 0.6723329424858093 ], [ 0.17437368631362915, 0.39055803418159485, 0.10617853701114655 ], [ 0.3201082646846771, 0.7050309777259827, 0.4008132219314575 ], [ 0.17437368631362915, 0.10944195836782455, 0.6061785221099854 ] ]
{ "a": 5.345654487609863, "b": 8.240379333496094, "c": 5.418630123138428, "alpha": 90, "beta": 118.4996109008789, "gamma": 90 }
14
Al2O3
general_inorganic
false
null
4.37
0.107274
-3.319277
false
[ "oxide" ]
null
mp-755
[ "Co", "Sb" ]
[ 27, 27, 27, 27, 51, 51, 51, 51, 51, 51, 51, 51 ]
12
2
[ [ 0.2692212760448456, 0.000049530000978847966, 0.2803036868572235 ], [ 0.730778694152832, 0.5000495314598083, 0.2196963131427765 ], [ 0.730778694152832, 0.9999504685401917, 0.7196962833404541 ], [ 0.2692212760448456, 0.49995046854019165, 0.7803037166595459 ], [ 0.3486543893814087, 0.6431512832641602, 0.165317565202713 ], [ 0.6513456106185913, 0.14315129816532135, 0.334682434797287 ], [ 0.6513456106185913, 0.35684868693351746, 0.8346824049949646 ], [ 0.3486543893814087, 0.8568487167358398, 0.6653175950050354 ], [ 0.14715547859668732, 0.36017268896102905, 0.3688350319862366 ], [ 0.8528445363044739, 0.860172688961029, 0.13116496801376343 ], [ 0.8528445363044739, 0.639827311038971, 0.6311649680137634 ], [ 0.14715547859668732, 0.13982731103897095, 0.8688350319862366 ] ]
{ "a": 6.485077857971191, "b": 6.376918315887451, "c": 6.523365497589111, "alpha": 90, "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, 29, 29, 29, 29, 29, 29, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
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{ "a": 7.7570672035217285, "b": 3.5995259284973145, "c": 10.419927597045898, "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" ]
[ 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
[ [ 0.15831699967384338, 0.9752219915390015, 0.28942298889160156 ], [ 0.15831699967384338, 0.5247780084609985, 0.7894229888916016 ], [ 0.8416829705238342, 0.47522199153900146, 0.21057699620723724 ], [ 0.8416829705238342, 0.02477799914777279, 0.7105770111083984 ], [ 0.7003549933433533, 0.8585919737815857, 0.7838829755783081 ], [ 0.28913000226020813, 0.8078629970550537, 0.4307439923286438 ], [ 0.29964500665664673, 0.3585920035839081, 0.7161170244216919 ], [ 0.00368899991735816, 0.7257239818572998, 0.163455992937088 ], [ 0.9963110089302063, 0.225723996758461, 0.336544007062912 ], [ 0.28913000226020813, 0.6921370029449463, 0.9307439923286438 ], [ 0.7108700275421143, 0.3078629970550537, 0.0692560002207756 ], [ 0.00368899991735816, 0.7742760181427002, 0.6634560227394104 ], [ 0.9963110089302063, 0.2742759883403778, 0.8365439772605896 ], [ 0.7003549933433533, 0.6414080262184143, 0.2838830053806305 ], [ 0.7108700275421143, 0.1921370029449463, 0.5692560076713562 ], [ 0.29964500665664673, 0.14140799641609192, 0.2161169946193695 ] ]
{ "a": 6.995761871337891, "b": 4.6251749992370605, "c": 9.738852500915527, "alpha": 90, "beta": 108.45359802246094, "gamma": 90 }
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
[ [ 0.21519799530506134, 0.14916099607944489, 0.7271450161933899 ], [ 0.7848020195960999, 0.8508390188217163, 0.2728550136089325 ], [ 0.21519799530506134, 0.3508389890193939, 0.2271450012922287 ], [ 0.7848020195960999, 0.6491609811782837, 0.7728549838066101 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ] ]
{ "a": 4.370913028717041, "b": 6.519046783447266, "c": 7.728251934051514, "alpha": 90, "beta": 122.52835845947266, "gamma": 90 }
14
Rb2O
general_inorganic
false
null
0.3067
0.018086
-1.115082
false
[ "oxide" ]
null
mp-759987
[ "F", "Mn" ]
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36
2
[ [ 0.9084399938583374, 0.36287999153137207, 0.09907499700784683 ], [ 0.9084399938583374, 0.13711999356746674, 0.5990750193595886 ], [ 0.6263759732246399, 0.3594599962234497, 0.4337719976902008 ], [ 0.6263759732246399, 0.1405400037765503, 0.9337720274925232 ], [ 0.3736239969730377, 0.8594599962234497, 0.0662280023097992 ], [ 0.3736239969730377, 0.6405400037765503, 0.5662279725074768 ], [ 0.091559998691082, 0.8628799915313721, 0.40092501044273376 ], [ 0.091559998691082, 0.6371200084686279, 0.9009249806404114 ], [ 0.9614890217781067, 0.6142899990081787, 0.08764699846506119 ], [ 0.9614890217781067, 0.8857100009918213, 0.587647020816803 ], [ 0.8853710293769836, 0.8077059984207153, 0.3179509937763214 ], [ 0.8280889987945557, 0.11169300228357315, 0.07050400227308273 ], [ 0.7912669777870178, 0.3764669895172119, 0.2792559862136841 ], [ 0.8853710293769836, 0.6922940015792847, 0.8179510235786438 ], [ 0.8280889987945557, 0.38830700516700745, 0.5705040097236633 ], [ 0.7912669777870178, 0.12353300303220749, 0.7792559862136841 ], [ 0.6846629977226257, 0.3893589973449707, 0.9868850111961365 ], [ 0.6846629977226257, 0.1106410026550293, 0.4868850111961365 ], [ 0.5677390098571777, 0.6098189949989319, 0.4215010106563568 ], [ 0.5677390098571777, 0.8901810050010681, 0.9215009808540344 ], [ 0.5449900031089783, 0.7964140176773071, 0.18644200265407562 ], [ 0.5449900031089783, 0.7035859823226929, 0.6864420175552368 ], [ 0.45500999689102173, 0.29641398787498474, 0.31355801224708557 ], [ 0.45500999689102173, 0.20358599722385406, 0.8135579824447632 ], [ 0.43226099014282227, 0.10981900244951248, 0.07849899679422379 ], [ 0.43226099014282227, 0.3901810050010681, 0.5784990191459656 ], [ 0.31533700227737427, 0.8893589973449707, 0.5131149888038635 ], [ 0.31533700227737427, 0.6106410026550293, 0.01311499997973442 ], [ 0.20873300731182098, 0.8764669895172119, 0.22074399888515472 ], [ 0.17191100120544434, 0.6116930246353149, 0.42949599027633667 ], [ 0.11462900042533875, 0.30770599842071533, 0.1820490062236786 ], [ 0.20873300731182098, 0.6235330104827881, 0.7207440137863159 ], [ 0.17191100120544434, 0.8883069753646851, 0.9294959902763367 ], [ 0.11462900042533875, 0.19229400157928467, 0.6820489764213562 ], [ 0.0385110005736351, 0.11428999900817871, 0.4123530089855194 ], [ 0.0385110005736351, 0.3857100009918213, 0.912352979183197 ] ]
{ "a": 7.424070835113525, "b": 7.353693008422852, "c": 9.507915496826172, "alpha": 90, "beta": 91.50626373291016, "gamma": 90 }
14
Mn2F7
general_inorganic
false
null
0.4622
0.064024
-2.496197
false
[ "halide" ]
null
mp-760030
[ "F", "V" ]
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64
2
[ [ 0.731319010257721, 0.1682090014219284, 0.4525740146636963 ], [ 0.49381300806999207, 0.6714509725570679, 0.42561599612236023 ], [ 0.7517899870872498, 0.8239520192146301, 0.30314499139785767 ], [ 0.5354560017585754, 0.4958750009536743, 0.26475200057029724 ], [ 0.9888629913330078, 0.33765900135040283, 0.3418259918689728 ], [ 0.46454399824142456, 0.9958750009536743, 0.23524799942970276 ], [ 0.24820999801158905, 0.32395198941230774, 0.19685499370098114 ], [ 0.5061870217323303, 0.17145100235939026, 0.07438399642705917 ], [ 0.011137000285089016, 0.8376590013504028, 0.15817399322986603 ], [ 0.26868098974227905, 0.6682090163230896, 0.047426000237464905 ], [ 0.731319010257721, 0.3317910134792328, 0.9525740146636963 ], [ 0.9888629913330078, 0.16234099864959717, 0.8418260216712952 ], [ 0.49381300806999207, 0.8285490274429321, 0.9256160259246826 ], [ 0.7517899870872498, 0.6760479807853699, 0.8031449913978577 ], [ 0.5354560017585754, 0.004124999977648258, 0.7647519707679749 ], [ 0.011137000285089016, 0.6623409986495972, 0.6581739783287048 ], [ 0.46454399824142456, 0.5041249990463257, 0.7352480292320251 ], [ 0.24820999801158905, 0.17604799568653107, 0.6968550086021423 ], [ 0.5061870217323303, 0.32854899764060974, 0.5743839740753174 ], [ 0.26868098974227905, 0.8317909836769104, 0.5474259853363037 ], [ 0.7307279706001282, 0.5831469893455505, 0.46022599935531616 ], [ 0.690064013004303, 0.9209290146827698, 0.4082069993019104 ], [ 0.012897999957203865, 0.7501429915428162, 0.5022630095481873 ], [ 0.49818500876426697, 0.4045949876308441, 0.39777499437332153 ], [ 0.48189398646354675, 0.08146499842405319, 0.38066598773002625 ], [ 0.7726349830627441, 0.42754900455474854, 0.3159259855747223 ], [ 0.2528670132160187, 0.7604179978370667, 0.3691039979457855 ], [ 0.23918400704860687, 0.2607710063457489, 0.3715769946575165 ], [ 0.6961489915847778, 0.08249899744987488, 0.27323898673057556 ], [ 0.503724992275238, 0.7423840165138245, 0.2592589855194092 ], [ 0.006254999898374081, 0.8965820074081421, 0.33629098534584045 ], [ 0.49627500772476196, 0.24238400161266327, 0.24074099957942963 ], [ 0.30385100841522217, 0.5824990272521973, 0.22676099836826324 ], [ 0.22736500203609467, 0.9275490045547485, 0.18407399952411652 ], [ 0.5181059837341309, 0.5814650058746338, 0.11933399736881256 ], [ 0.5018150210380554, 0.9045950174331665, 0.10222499817609787 ], [ 0.9937450289726257, 0.3965820074081421, 0.16370899975299835 ], [ 0.309935986995697, 0.4209290146827698, 0.0917930006980896 ], [ 0.7608159780502319, 0.7607709765434265, 0.12842300534248352 ], [ 0.7471330165863037, 0.26041799783706665, 0.13089600205421448 ], [ 0.26927199959754944, 0.08314699679613113, 0.03977400064468384 ], [ 0.012897999957203865, 0.7498570084571838, 0.002263000002130866 ], [ 0.9871019721031189, 0.25014299154281616, 0.9977369904518127 ], [ 0.7307279706001282, 0.9168530106544495, 0.9602259993553162 ], [ 0.2528670132160187, 0.7395820021629333, 0.8691040277481079 ], [ 0.23918400704860687, 0.2392289936542511, 0.8715770244598389 ], [ 0.690064013004303, 0.5790709853172302, 0.9082069993019104 ], [ 0.006254999898374081, 0.6034179925918579, 0.8362910151481628 ], [ 0.49818500876426697, 0.09540499746799469, 0.8977749943733215 ], [ 0.48189398646354675, 0.4185349941253662, 0.8806660175323486 ], [ 0.7726349830627441, 0.07245100289583206, 0.8159260153770447 ], [ 0.6961489915847778, 0.4175010025501251, 0.773239016532898 ], [ 0.503724992275238, 0.7576159834861755, 0.7592589855194092 ], [ 0.9937450289726257, 0.10341800004243851, 0.6637089848518372 ], [ 0.49627500772476196, 0.2576160132884979, 0.7407410144805908 ], [ 0.30385100841522217, 0.9175009727478027, 0.726760983467102 ], [ 0.7608159780502319, 0.7392290234565735, 0.6284229755401611 ], [ 0.7471330165863037, 0.23958200216293335, 0.6308959722518921 ], [ 0.22736500203609467, 0.5724509954452515, 0.6840739846229553 ], [ 0.5181059837341309, 0.9185349941253662, 0.6193339824676514 ], [ 0.5018150210380554, 0.5954049825668335, 0.6022250056266785 ], [ 0.9871019721031189, 0.24985699355602264, 0.49773699045181274 ], [ 0.309935986995697, 0.07907100021839142, 0.5917930006980896 ], [ 0.26927199959754944, 0.41685301065444946, 0.5397740006446838 ] ]
{ "a": 8.118003845214844, "b": 14.599167823791504, "c": 10.855345726013184, "alpha": 90, "beta": 129.25704956054688, "gamma": 90 }
14
V5F11
general_inorganic
false
null
0.6265
0.075468
-2.996648
false
[ "halide" ]
null
mp-760250
[ "F", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
[ [ 0.20087553560733795, 0.2065335214138031, 0.17687729001045227 ], [ 0.7802401185035706, 0.20916764438152313, 0.6642838716506958 ], [ 0.21975986659526825, 0.7091676592826843, 0.8357161283493042 ], [ 0.7991244792938232, 0.7065334916114807, 0.32312270998954773 ], [ 0.20087553560733795, 0.2934664785861969, 0.6768772602081299 ], [ 0.7802401185035706, 0.29083237051963806, 0.1642839014530182 ], [ 0.21975986659526825, 0.7908323407173157, 0.3357160985469818 ], [ 0.7991244792938232, 0.7934665083885193, 0.8231227397918701 ], [ 0.3767181634902954, 0.22583657503128052, 0.3470217287540436 ], [ 0.4306066334247589, 0.7940108776092529, 0.35834676027297974 ], [ 0.2527160346508026, 0.40455004572868347, 0.14472392201423645 ], [ 0.01925824023783207, 0.8250187635421753, 0.980720579624176 ], [ 0.8745340704917908, 0.010206850245594978, 0.7838179469108582 ], [ 0.919800877571106, 0.3298335075378418, 0.8091772794723511 ], [ 0.33828306198120117, 0.07549586892127991, 0.15939946472644806 ], [ 0.7224942445755005, 0.3865031599998474, 0.565673828125 ], [ 0.7133675813674927, 0.049405910074710846, 0.5489331483840942 ], [ 0.9653834104537964, 0.6860178709030151, 0.794492244720459 ], [ 0.6617169380187988, 0.5754958987236023, 0.34060055017471313 ], [ 0.03461657837033272, 0.18601785600185394, 0.705507755279541 ], [ 0.2866324186325073, 0.5494059324264526, 0.9510668516159058 ], [ 0.2775057256221771, 0.8865031599998474, 0.934326171875 ], [ 0.747283935546875, 0.9045500755310059, 0.35527607798576355 ], [ 0.5693933963775635, 0.2940109074115753, 0.14165323972702026 ], [ 0.6232818365097046, 0.7258365750312805, 0.15297827124595642 ], [ 0.08019915223121643, 0.8298335075378418, 0.6908227205276489 ], [ 0.12546589970588684, 0.5102068781852722, 0.7161820530891418 ], [ 0.9807417392730713, 0.3250187933444977, 0.519279420375824 ], [ 0.01925824023783207, 0.6749812364578247, 0.480720579624176 ], [ 0.8745340704917908, 0.48979315161705017, 0.28381794691085815 ], [ 0.919800877571106, 0.1701665073633194, 0.3091772794723511 ], [ 0.3767181634902954, 0.2741634249687195, 0.847021758556366 ], [ 0.4306066334247589, 0.7059891223907471, 0.8583467602729797 ], [ 0.2527160346508026, 0.09544993937015533, 0.6447238922119141 ], [ 0.7224942445755005, 0.11349683254957199, 0.06567385047674179 ], [ 0.7133675813674927, 0.45059409737586975, 0.04893311858177185 ], [ 0.9653834104537964, 0.8139821290969849, 0.294492244720459 ], [ 0.33828306198120117, 0.4245041310787201, 0.6593994498252869 ], [ 0.03461657837033272, 0.31398215889930725, 0.20550775527954102 ], [ 0.2866324186325073, 0.9505940675735474, 0.45106688141822815 ], [ 0.2775057256221771, 0.6134968400001526, 0.4343261420726776 ], [ 0.6617169380187988, 0.9245041012763977, 0.8406005501747131 ], [ 0.08019915223121643, 0.6701664924621582, 0.19082270562648773 ], [ 0.12546589970588684, 0.9897931218147278, 0.21618203818798065 ], [ 0.9807417392730713, 0.1749812215566635, 0.019279420375823975 ], [ 0.747283935546875, 0.5954499244689941, 0.8552761077880859 ], [ 0.5693933963775635, 0.20598909258842468, 0.6416532397270203 ], [ 0.6232818365097046, 0.7741634249687195, 0.652978241443634 ] ]
{ "a": 8.983564376831055, "b": 7.617177963256836, "c": 13.35080337524414, "alpha": 90, "beta": 130.15489196777344, "gamma": 90 }
14
VF5
general_inorganic
false
null
3.0136
0.006889
-2.834136
false
[ "halide" ]
null
mp-769096
[ "P", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
30
2
[ [ 0, 0.5, 0.5 ], [ 0.13162800669670105, 0.33424699306488037, 0.8693199753761292 ], [ 0, 0, 0 ], [ 0.13162800669670105, 0.16575300693511963, 0.36932000517845154 ], [ 0.8683720231056213, 0.8342469930648804, 0.6306800246238708 ], [ 0.8683720231056213, 0.6657530069351196, 0.13067999482154846 ], [ 0.07796800136566162, 0.7254049777984619, 0.8733909726142883 ], [ 0.07796800136566162, 0.7745950222015381, 0.3733910024166107 ], [ 0.20995700359344482, 0.947746992111206, 0.7500410079956055 ], [ 0.2645309865474701, 0.613906979560852, 0.7012860178947449 ], [ 0.20995700359344482, 0.552253007888794, 0.25004100799560547 ], [ 0.35690298676490784, 0.39117100834846497, 0.6402689814567566 ], [ 0.371986985206604, 0.05642300099134445, 0.5666880011558533 ], [ 0.4914720058441162, 0.22081099450588226, 0.9580910205841064 ], [ 0.2645309865474701, 0.886093020439148, 0.20128600299358368 ], [ 0.35690298676490784, 0.10882899910211563, 0.14026899635791779 ], [ 0.5085279941558838, 0.7208110094070435, 0.5419089794158936 ], [ 0.371986985206604, 0.44357699155807495, 0.06668800115585327 ], [ 0.628013014793396, 0.556423008441925, 0.9333119988441467 ], [ 0.4914720058441162, 0.27918899059295654, 0.45809099078178406 ], [ 0.6430969834327698, 0.8911709785461426, 0.8597310185432434 ], [ 0.7354689836502075, 0.11390700191259384, 0.7987139821052551 ], [ 0.5085279941558838, 0.7791889905929565, 0.041909001767635345 ], [ 0.628013014793396, 0.943576991558075, 0.43331199884414673 ], [ 0.6430969834327698, 0.6088290214538574, 0.359730988740921 ], [ 0.7900429964065552, 0.44774699211120605, 0.7499589920043945 ], [ 0.7354689836502075, 0.38609299063682556, 0.2987140119075775 ], [ 0.7900429964065552, 0.05225300043821335, 0.24995900690555573 ], [ 0.9220319986343384, 0.2254049926996231, 0.6266090273857117 ], [ 0.9220319986343384, 0.2745949923992157, 0.12660899758338928 ] ]
{ "a": 4.762392044067383, "b": 13.683430671691895, "c": 7.031731128692627, "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" ]
[ 28, 28, 28, 28, 28, 28, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
30
2
[ [ 0, 0.5, 0.5 ], [ 0.13951200246810913, 0.3300569951534271, 0.8833479881286621 ], [ 0, 0, 0 ], [ 0.13951200246810913, 0.16994300484657288, 0.3833479881286621 ], [ 0.8604879975318909, 0.8300570249557495, 0.6166520118713379 ], [ 0.8604879975318909, 0.6699429750442505, 0.1166519969701767 ], [ 0.07833600044250488, 0.7276049852371216, 0.8711180090904236 ], [ 0.07833600044250488, 0.7723950147628784, 0.3711180090904236 ], [ 0.20907700061798096, 0.9480770230293274, 0.753262996673584 ], [ 0.2577950060367584, 0.6154429912567139, 0.7026569843292236 ], [ 0.20907700061798096, 0.5519229769706726, 0.253262996673584 ], [ 0.35476699471473694, 0.39273500442504883, 0.640716016292572 ], [ 0.37588199973106384, 0.05447699874639511, 0.5736309885978699 ], [ 0.4999389946460724, 0.21775299310684204, 0.9572290182113647 ], [ 0.2577950060367584, 0.8845570087432861, 0.20265699923038483 ], [ 0.35476699471473694, 0.10726500302553177, 0.14071600139141083 ], [ 0.5000609755516052, 0.717752993106842, 0.5427709817886353 ], [ 0.37588199973106384, 0.4455229938030243, 0.07363100349903107 ], [ 0.6241179704666138, 0.5544769763946533, 0.9263690114021301 ], [ 0.4999389946460724, 0.28224700689315796, 0.45722898840904236 ], [ 0.6452329754829407, 0.8927350044250488, 0.859283983707428 ], [ 0.742205023765564, 0.11544299870729446, 0.7973430156707764 ], [ 0.5000609755516052, 0.782247006893158, 0.042771000415086746 ], [ 0.6241179704666138, 0.9455230236053467, 0.4263690114021301 ], [ 0.6452329754829407, 0.6072649955749512, 0.35928401350975037 ], [ 0.790922999382019, 0.448076993227005, 0.746737003326416 ], [ 0.742205023765564, 0.38455700874328613, 0.297342985868454 ], [ 0.790922999382019, 0.0519229993224144, 0.24673700332641602 ], [ 0.9216639995574951, 0.22760500013828278, 0.6288819909095764 ], [ 0.9216639995574951, 0.2723950147628784, 0.1288820058107376 ] ]
{ "a": 4.791810035705566, "b": 14.020017623901367, "c": 7.011424541473389, "alpha": 90, "beta": 101.59044647216797, "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, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.23385047912597656, 0.793385922908783, 0.8026940226554871 ], [ 0.7661495208740234, 0.29338592290878296, 0.6973059773445129 ], [ 0.23385047912597656, 0.706614077091217, 0.30269402265548706 ], [ 0.7661495208740234, 0.20661407709121704, 0.19730597734451294 ] ]
{ "a": 3.6813929080963135, "b": 5.189393997192383, "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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.1908850073814392, 0.5271270275115967, 0.057204000651836395 ], [ 0.6492720246315002, 0.0011970000341534615, 0.6706510186195374 ], [ 0.8091149926185608, 0.02712699957191944, 0.442795991897583 ], [ 0.6492720246315002, 0.4988029897212982, 0.17065100371837616 ], [ 0.35072800517082214, 0.5011969804763794, 0.8293489813804626 ], [ 0.1908850073814392, 0.9728729724884033, 0.557204008102417 ], [ 0.35072800517082214, 0.9988030195236206, 0.32934901118278503 ], [ 0.8091149926185608, 0.4728730022907257, 0.942795991897583 ], [ 0.007778999861329794, 0.2695389986038208, 0.9452430009841919 ], [ 0.36201998591423035, 0.8025439977645874, 0.17045199871063232 ], [ 0.7351419925689697, 0.663707971572876, 0.7520790100097656 ], [ 0.589788019657135, 0.8514019846916199, 0.45836400985717773 ], [ 0.4102120101451874, 0.35140201449394226, 0.04163600131869316 ], [ 0.816673994064331, 0.18342000246047974, 0.6265770196914673 ], [ 0.6379799842834473, 0.3025439977645874, 0.3295480012893677 ], [ 0.9922209978103638, 0.7695389986038208, 0.5547569990158081 ], [ 0.18332600593566895, 0.6834200024604797, 0.8734229803085327 ], [ 0.7351419925689697, 0.836292028427124, 0.2520790100097656 ], [ 0.2648580074310303, 0.16370800137519836, 0.7479209899902344 ], [ 0.816673994064331, 0.31657999753952026, 0.1265770047903061 ], [ 0.007778999861329794, 0.2304610013961792, 0.4452430009841919 ], [ 0.36201998591423035, 0.6974560022354126, 0.6704519987106323 ], [ 0.18332600593566895, 0.8165799975395203, 0.3734230101108551 ], [ 0.589788019657135, 0.6485980153083801, 0.9583640098571777 ], [ 0.4102120101451874, 0.14859800040721893, 0.5416359901428223 ], [ 0.2648580074310303, 0.33629199862480164, 0.24792100489139557 ], [ 0.6379799842834473, 0.1974560022354126, 0.8295480012893677 ], [ 0.9922209978103638, 0.7304610013961792, 0.054756999015808105 ] ]
{ "a": 8.577224731445312, "b": 5.109209060668945, "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, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
36
2
[ [ 0.32694900035858154, 0.8222759962081909, 0.6224660277366638 ], [ 0.17305099964141846, 0.3222759962081909, 0.37753400206565857 ], [ 0.6730509996414185, 0.17772400379180908, 0.37753400206565857 ], [ 0.8269490003585815, 0.6777240037918091, 0.6224660277366638 ], [ 0.8551430106163025, 0.6657609939575195, 0.8796229958534241 ], [ 0.6448569893836975, 0.16576099395751953, 0.12037699669599533 ], [ 0.1448570042848587, 0.33423900604248047, 0.12037699669599533 ], [ 0.3551430106163025, 0.8342390060424805, 0.8796229958534241 ], [ 0.5223230123519897, 0.6833580136299133, 0.3991070091724396 ], [ 0.9776769876480103, 0.18335799872875214, 0.6008930206298828 ], [ 0.47767698764801025, 0.31664198637008667, 0.6008930206298828 ], [ 0.0223229993134737, 0.8166419863700867, 0.3991070091724396 ], [ 0.4954180121421814, 0.6805469989776611, 0.0993570014834404 ], [ 0.0045819999650120735, 0.18054699897766113, 0.900642991065979 ], [ 0.5045819878578186, 0.31945300102233887, 0.900642991065979 ], [ 0.9954180121421814, 0.8194530010223389, 0.0993570014834404 ], [ 0.8259729743003845, 0.5049309730529785, 0.24610699713230133 ], [ 0.6740270256996155, 0.0049310000613331795, 0.7538930177688599 ], [ 0.1740269958972931, 0.4950689971446991, 0.7538930177688599 ], [ 0.3259730041027069, 0.9950690269470215, 0.24610699713230133 ], [ 0.6472409963607788, 0.9719579815864563, 0.541146993637085 ], [ 0.8527590036392212, 0.4719580113887787, 0.45885300636291504 ], [ 0.3527590036392212, 0.02804199978709221, 0.45885300636291504 ], [ 0.1472409963607788, 0.5280420184135437, 0.541146993637085 ], [ 0.7031360268592834, 0.9649940133094788, 0.9582920074462891 ], [ 0.7968639731407166, 0.46499401330947876, 0.041708000004291534 ], [ 0.29686400294303894, 0.035006001591682434, 0.041708000004291534 ], [ 0.20313599705696106, 0.5350059866905212, 0.9582920074462891 ], [ 0.7107700109481812, 0.8693469762802124, 0.25191301107406616 ], [ 0.7892299890518188, 0.3693470060825348, 0.7480869889259338 ], [ 0.28922998905181885, 0.1306529939174652, 0.7480869889259338 ], [ 0.21076999604701996, 0.6306530237197876, 0.25191301107406616 ], [ 0.45470699667930603, 0.3923090100288391, 0.25199100375175476 ], [ 0.04529299959540367, 0.8923090100288391, 0.7480090260505676 ], [ 0.5452929735183716, 0.6076909899711609, 0.7480090260505676 ], [ 0.9547070264816284, 0.10769099742174149, 0.25199100375175476 ] ]
{ "a": 7.4202117919921875, "b": 7.599294185638428, "c": 14.457154273986816, "alpha": 90, "beta": 93.48175048828125, "gamma": 90 }
14
Er5Si4
hard_negative
false
null
0
0.024014
-0.814711
true
[ "metallic" ]
null
mp-776041
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.7931870222091675, 0.5033490061759949, 0.11713100224733353 ], [ 0.2931869924068451, 0.9966509938240051, 0.11713100224733353 ], [ 0.7076780200004578, 0.06873899698257446, 0.3820520043373108 ], [ 0.20767800509929657, 0.43126100301742554, 0.3820520043373108 ], [ 0.7923219799995422, 0.5687389969825745, 0.6179479956626892 ], [ 0.2923220098018646, 0.9312610030174255, 0.6179479956626892 ], [ 0.7068129777908325, 0.0033489998895674944, 0.8828690052032471 ], [ 0.2068129926919937, 0.4966509938240051, 0.8828690052032471 ], [ 0.7701069712638855, 0.29974600672721863, 0.972478985786438 ], [ 0.2701070010662079, 0.20025399327278137, 0.972478985786438 ], [ 0.9989349842071533, 0.4754030108451843, 0.24631300568580627 ], [ 0.4989350140094757, 0.02459700033068657, 0.24631300568580627 ], [ 0.6671820282936096, 0.4203920066356659, 0.18850399553775787 ], [ 0.8378009796142578, 0.9593769907951355, 0.3234120011329651 ], [ 0.16718199849128723, 0.0796080008149147, 0.18850399553775787 ], [ 0.3378010094165802, 0.5406230092048645, 0.3234120011329651 ], [ 0.7888870239257812, 0.35670900344848633, 0.48277899622917175 ], [ 0.7111129760742188, 0.8567090034484863, 0.5172209739685059 ], [ 0.28888699412345886, 0.14329099655151367, 0.48277899622917175 ], [ 0.21111300587654114, 0.6432909965515137, 0.5172209739685059 ], [ 0.6621990203857422, 0.4593769907951355, 0.6765879988670349 ], [ 0.8328179717063904, 0.9203919768333435, 0.8114960193634033 ], [ 0.162199005484581, 0.040623001754283905, 0.6765879988670349 ], [ 0.33281800150871277, 0.5796080231666565, 0.8114960193634033 ], [ 0.5010650157928467, 0.9754030108451843, 0.7536870241165161 ], [ 0.0010649999603629112, 0.5245969891548157, 0.7536870241165161 ], [ 0.7298930287361145, 0.7997459769248962, 0.027520999312400818 ], [ 0.22989299893379211, 0.7002540230751038, 0.027520999312400818 ] ]
{ "a": 8.950971603393555, "b": 5.359818935394287, "c": 10.229743003845215, "alpha": 90, "beta": 114.59091186523438, "gamma": 90 }
14
V2O5
general_inorganic
false
null
2.1703
0.034174
-2.254847
false
[ "oxide" ]
null
mp-776343
[ "N", "W" ]
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
36
2
[ [ 0.2490289956331253, 0.6822289824485779, 0.5882539749145508 ], [ 0.41544100642204285, 0.9953050017356873, 0.6964280009269714 ], [ 0.8837910294532776, 0.34672001004219055, 0.17464999854564667 ], [ 0.1162090003490448, 0.8467199802398682, 0.32534998655319214 ], [ 0.5845590233802795, 0.49530500173568726, 0.8035719990730286 ], [ 0.7509710192680359, 0.18222899734973907, 0.9117460250854492 ], [ 0.2490289956331253, 0.8177710175514221, 0.08825399726629257 ], [ 0.41544100642204285, 0.5046949982643127, 0.19642800092697144 ], [ 0.8837910294532776, 0.15328000485897064, 0.6746500134468079 ], [ 0.1162090003490448, 0.6532800197601318, 0.8253499865531921 ], [ 0.5845590233802795, 0.004695000126957893, 0.30357199907302856 ], [ 0.7509710192680359, 0.31777098774909973, 0.41174599528312683 ], [ 0.5739459991455078, 0.3232569992542267, 0.8373129963874817 ], [ 0.42413100600242615, 0.5830940008163452, 0.8861050009727478 ], [ 0.12336599826812744, 0.6995139718055725, 0.4138509929180145 ], [ 0.558106005191803, 0.03722599893808365, 0.8644689917564392 ], [ 0.9019529819488525, 0.9537960290908813, 0.35429900884628296 ], [ 0.9893569946289062, 0.3202129900455475, 0.3470720052719116 ], [ 0.441893994808197, 0.5372260212898254, 0.6355310082435608 ], [ 0.09804700314998627, 0.45379599928855896, 0.14570100605487823 ], [ 0.010642999783158302, 0.8202130198478699, 0.15292799472808838 ], [ 0.5758690237998962, 0.08309400081634521, 0.6138949990272522 ], [ 0.8766340017318726, 0.1995140016078949, 0.08614899963140488 ], [ 0.4260540008544922, 0.8232570290565491, 0.6626870036125183 ], [ 0.5739459991455078, 0.17674300074577332, 0.3373129963874817 ], [ 0.9019529819488525, 0.5462039709091187, 0.854299008846283 ], [ 0.12336599826812744, 0.8004860281944275, 0.9138510227203369 ], [ 0.558106005191803, 0.46277400851249695, 0.3644689917564392 ], [ 0.42413100600242615, 0.9169059991836548, 0.3861050009727478 ], [ 0.9893569946289062, 0.17978699505329132, 0.8470720052719116 ], [ 0.010642999783158302, 0.6797869801521301, 0.6529279947280884 ], [ 0.441893994808197, 0.9627739787101746, 0.1355309933423996 ], [ 0.09804700314998627, 0.04620400071144104, 0.645700991153717 ], [ 0.5758690237998962, 0.4169059991836548, 0.1138949990272522 ], [ 0.8766340017318726, 0.3004859983921051, 0.5861489772796631 ], [ 0.4260540008544922, 0.6767429709434509, 0.1626870036125183 ] ]
{ "a": 6.05683708190918, "b": 10.681103706359863, "c": 11.66953182220459, "alpha": 90, "beta": 113.02699279785156, "gamma": 90 }
14
WN2
general_inorganic
false
null
1.525
0.187715
-0.276706
false
null
null
mp-776688
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.11215350031852722, 0.6589760184288025, 0.6728625297546387 ], [ 0.11215350031852722, 0.8410239815711975, 0.17286249995231628 ], [ 0.3400385081768036, 0.9502469897270203, 0.7114595174789429 ], [ 0.3400385081768036, 0.5497530102729797, 0.21145950257778168 ], [ 0.8878465294837952, 0.1589760035276413, 0.8271374702453613 ], [ 0.8878465294837952, 0.3410240113735199, 0.3271375000476837 ], [ 0.6599615216255188, 0.45024698972702026, 0.7885404825210571 ], [ 0.6599615216255188, 0.04975299909710884, 0.2885405123233795 ], [ 0.4302785098552704, 0.10831700265407562, 0.9139955043792725 ], [ 0.569721519947052, 0.6083170175552368, 0.5860044956207275 ], [ 0.4302785098552704, 0.39168301224708557, 0.41399550437927246 ], [ 0.569721519947052, 0.8916829824447632, 0.08600450307130814 ], [ 0.8193684816360474, 0.30621999502182007, 0.9585924744606018 ], [ 0.18063150346279144, 0.8062199950218201, 0.5414075255393982 ], [ 0.8193684816360474, 0.19378000497817993, 0.4585925042629242 ], [ 0.18063150346279144, 0.6937800049781799, 0.041407499462366104 ], [ 0.8256894946098328, 0.9951000213623047, 0.6815145015716553 ], [ 0.17431050539016724, 0.4950999915599823, 0.8184854984283447 ], [ 0.8256894946098328, 0.5048999786376953, 0.18151450157165527 ], [ 0.17431050539016724, 0.004900000058114529, 0.3184854984283447 ] ]
{ "a": 3.777233600616455, "b": 12.036361694335938, "c": 5.4808173179626465, "alpha": 90, "beta": 108.24225616455078, "gamma": 90 }
14
V2O3
general_inorganic
false
null
1.4332
0.095382
-2.439166
false
[ "oxide" ]
null
mp-778252
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
68
2
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{ "a": 8.983663558959961, "b": 9.115999221801758, "c": 15.500805854797363, "alpha": 90, "beta": 124.80603790283203, "gamma": 90 }
14
V5O12
general_inorganic
false
null
1.0797
0.010015
-2.320203
false
[ "oxide" ]
null
mp-7904
[ "P", "Cd" ]
[ 48, 48, 15, 15, 15, 15, 15, 15, 15, 15 ]
10
2
[ [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.39997684955596924, 0.6012763977050781, 0.10076849907636642 ], [ 0.6000231504440308, 0.10127636790275574, 0.399231493473053 ], [ 0.26354923844337463, 0.2893791198730469, 0.252462774515152 ], [ 0.7364507913589478, 0.7893791198730469, 0.24753722548484802 ], [ 0.7364507913589478, 0.7106208801269531, 0.7475372552871704 ], [ 0.26354923844337463, 0.21062089502811432, 0.7524627447128296 ], [ 0.39997684955596924, 0.8987236022949219, 0.600768506526947 ], [ 0.6000231504440308, 0.39872363209724426, 0.899231493473053 ] ]
{ "a": 5.28931188583374, "b": 5.172064781188965, "c": 7.650472640991211, "alpha": 90, "beta": 99.24475860595703, "gamma": 90 }
14
CdP4
general_inorganic
false
null
0.6551
0
-0.120743
false
null
null
mp-7943
[ "Li", "As" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 33, 33, 33, 33, 33, 33, 33, 33 ]
16
2
[ [ 0.23014263808727264, 0.16717451810836792, 0.5506677031517029 ], [ 0.7698573470115662, 0.6671745181083679, 0.9493322968482971 ], [ 0.7698573470115662, 0.8328254818916321, 0.44933226704597473 ], [ 0.23014263808727264, 0.3328254818916321, 0.05066772922873497 ], [ 0.23166446387767792, 0.9168500900268555, 0.8285526037216187 ], [ 0.7683355212211609, 0.41685011982917786, 0.6714473962783813 ], [ 0.7683355212211609, 0.08314988762140274, 0.17144742608070374 ], [ 0.23166446387767792, 0.5831499099731445, 0.32855257391929626 ], [ 0.28892067074775696, 0.6665549278259277, 0.6007384061813354 ], [ 0.7110793590545654, 0.16655489802360535, 0.8992615938186646 ], [ 0.7110793590545654, 0.33344510197639465, 0.39926156401634216 ], [ 0.28892067074775696, 0.8334450721740723, 0.10073842853307724 ], [ 0.3038479685783386, 0.42264944314956665, 0.8004606366157532 ], [ 0.6961520314216614, 0.9226494431495667, 0.6995393633842468 ], [ 0.6961520314216614, 0.5773505568504333, 0.19953936338424683 ], [ 0.3038479685783386, 0.07735054939985275, 0.3004606366157532 ] ]
{ "a": 5.814478397369385, "b": 5.208324432373047, "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, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
36
2
[ [ 0.057642970234155655, 0.7756064534187317, 0.9415141344070435 ], [ 0.44235703349113464, 0.2756064534187317, 0.05848586931824684 ], [ 0.9423570036888123, 0.2243935465812683, 0.05848586931824684 ], [ 0.5576429963111877, 0.7243935465812683, 0.9415141344070435 ], [ 0.18754029273986816, 0.2550334930419922, 0.8103152513504028 ], [ 0.31245970726013184, 0.7550334930419922, 0.18968476355075836 ], [ 0.8124597072601318, 0.7449665069580078, 0.18968476355075836 ], [ 0.6875402927398682, 0.2449665069580078, 0.8103152513504028 ], [ 0.315666139125824, 0.7241290211677551, 0.6841861605644226 ], [ 0.18433384597301483, 0.22412903606891632, 0.315813809633255 ], [ 0.684333860874176, 0.2758709788322449, 0.315813809633255 ], [ 0.815666139125824, 0.7758709788322449, 0.6841861605644226 ], [ 0.4327905774116516, 0.24319879710674286, 0.5704714059829712 ], [ 0.06720942258834839, 0.743198812007904, 0.4295285940170288 ], [ 0.5672094225883484, 0.756801187992096, 0.4295285940170288 ], [ 0.9327905774116516, 0.25680121779441833, 0.5704714059829712 ], [ 0.9376263618469238, 0.09053599834442139, 0.80912846326828 ], [ 0.5623736381530762, 0.5905359983444214, 0.19087155163288116 ], [ 0.06237361952662468, 0.9094640016555786, 0.19087155163288116 ], [ 0.4376263916492462, 0.4094640016555786, 0.80912846326828 ], [ 0.28521785140037537, 0.5949541926383972, 0.9289722442626953 ], [ 0.21478214859962463, 0.09495420008897781, 0.07102774828672409 ], [ 0.714782178401947, 0.4050458073616028, 0.07102774828672409 ], [ 0.785217821598053, 0.9050458073616028, 0.9289722442626953 ], [ 0.43576180934906006, 0.05183780938386917, 0.8158851265907288 ], [ 0.06423819810152054, 0.5518378019332886, 0.18411485850811005 ], [ 0.5642381906509399, 0.9481621980667114, 0.18411485850811005 ], [ 0.9357618093490601, 0.4481621980667114, 0.8158851265907288 ], [ 0.5769191980361938, 0.5840263962745667, 0.6761734485626221 ], [ 0.9230808019638062, 0.08402640372514725, 0.32382652163505554 ], [ 0.42308080196380615, 0.41597360372543335, 0.32382652163505554 ], [ 0.07691919058561325, 0.9159736037254333, 0.6761734485626221 ], [ 0.6692965626716614, 0.09227079898118973, 0.5429925918579102 ], [ 0.8307034373283386, 0.5922707915306091, 0.45700740814208984 ], [ 0.33070340752601624, 0.9077292084693909, 0.45700740814208984 ], [ 0.16929657757282257, 0.40772920846939087, 0.5429925918579102 ] ]
{ "a": 9.805798530578613, "b": 7.358506679534912, "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 ], [ 0.3803475499153137, 0.30261701345443726, 0.7633721828460693 ], [ 0.3803475499153137, 0.19738300144672394, 0.26337218284606934 ], [ 0.6196524500846863, 0.6973829865455627, 0.23662783205509186 ], [ 0.8911466598510742, 0.6780996322631836, 0.5150635838508606 ], [ 0.10885333269834518, 0.1780996471643448, 0.9849364161491394 ], [ 0.10885333269834518, 0.321900337934494, 0.4849364459514618 ], [ 0.8911466598510742, 0.8219003677368164, 0.015063559636473656 ], [ 0.131092831492424, 0.8757476806640625, 0.5991004705429077 ], [ 0.8689071536064148, 0.3757476508617401, 0.9008995294570923 ], [ 0.8689071536064148, 0.12425234168767929, 0.4008995294570923 ], [ 0.131092831492424, 0.6242523193359375, 0.09910047799348831 ], [ 0.6856985688209534, 0.5996172428131104, 0.6558236479759216 ], [ 0.31430140137672424, 0.09961725771427155, 0.8441763520240784 ], [ 0.31430140137672424, 0.40038272738456726, 0.344176322221756 ], [ 0.6856985688209534, 0.9003827571868896, 0.15582366287708282 ], [ 0.45136603713035583, 0.7064144015312195, 0.8804304599761963 ], [ 0.5486339330673218, 0.20641441643238068, 0.6195695400238037 ], [ 0.5486339330673218, 0.29358556866645813, 0.11956954002380371 ], [ 0.45136603713035583, 0.7935855984687805, 0.3804304599761963 ] ]
{ "a": 4.4906840324401855, "b": 10.376721382141113, "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 ], [ 0.8558162450790405, 0.4595114588737488, 0.5815411806106567 ], [ 0.8558162450790405, 0.04048854857683182, 0.08154118061065674 ], [ 0.14418375492095947, 0.5404885411262512, 0.41845881938934326 ], [ 0.4070914387702942, 0.6160685420036316, 0.08040031790733337 ], [ 0.5929085612297058, 0.11606854200363159, 0.4195996820926666 ], [ 0.5929085612297058, 0.3839314579963684, 0.9195996522903442 ], [ 0.4070914387702942, 0.8839314579963684, 0.5804003477096558 ], [ 0.24590003490447998, 0.21964384615421295, 0.6997191309928894 ], [ 0.75409996509552, 0.7196438312530518, 0.8002808690071106 ], [ 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 ], [ 0.6329509019851685, 0.4446098804473877, 0.7603291273117065 ], [ 0.6329509019851685, 0.05539010837674141, 0.26032912731170654 ], [ 0.36704909801483154, 0.5553901195526123, 0.23967087268829346 ], [ 0.05497967079281807, 0.6629691123962402, 0.6606588959693909 ], [ 0.945020318031311, 0.16296914219856262, 0.8393411040306091 ], [ 0.945020318031311, 0.3370308578014374, 0.3393411338329315 ], [ 0.05497967079281807, 0.8370308876037598, 0.16065888106822968 ], [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.46795687079429626, 0.7839458584785461, 0.9236843585968018 ], [ 0.5320431590080261, 0.28394585847854614, 0.5763156414031982 ], [ 0.5320431590080261, 0.21605414152145386, 0.07631564140319824 ], [ 0.46795687079429626, 0.7160541415214539, 0.42368435859680176 ], [ 0.37984681129455566, 0.19645151495933533, 0.5470099449157715 ], [ 0.6201531887054443, 0.6964514851570129, 0.9529900550842285 ], [ 0.2671224772930145, 0.3952759802341461, 0.04942169040441513 ], [ 0.7328774929046631, 0.8952760100364685, 0.4505783021450043 ], [ 0.7328774929046631, 0.6047239899635315, 0.9505783319473267 ], [ 0.2671224772930145, 0.10472401231527328, 0.5494216680526733 ], [ 0.37984681129455566, 0.3035484850406647, 0.04700994864106178 ], [ 0.6201531887054443, 0.8035485148429871, 0.4529900550842285 ] ]
{ "a": 3.710041046142578, "b": 13.711962699890137, "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, 0.32945042848587036 ], [ 0.7834588885307312, 0.11267151683568954, 0.17054958641529083 ], [ 0.7834588885307312, 0.38732847571372986, 0.6705495715141296 ], [ 0.2165411412715912, 0.8873285055160522, 0.8294504284858704 ], [ 0.2288181334733963, 0.33985477685928345, 0.03062468022108078 ], [ 0.7711818814277649, 0.8398547768592834, 0.4693753123283386 ], [ 0.7711818814277649, 0.6601452231407166, 0.9693753123283386 ], [ 0.2288181334733963, 0.16014522314071655, 0.5306246876716614 ], [ 0.316287636756897, 0.10478843003511429, 0.2919926345348358 ], [ 0.683712363243103, 0.6047884225845337, 0.20800738036632538 ], [ 0.683712363243103, 0.8952115774154663, 0.7080073952674866 ], [ 0.316287636756897, 0.3952115774154663, 0.7919926047325134 ], [ 0.3062871992588043, 0.8421967029571533, 0.11294951289892197 ], [ 0.6937127709388733, 0.3421967327594757, 0.38705047965049744 ], [ 0.6937127709388733, 0.15780328214168549, 0.8870505094528198 ], [ 0.3062871992588043, 0.6578032970428467, 0.6129494905471802 ] ]
{ "a": 5.5820488929748535, "b": 4.9298319816589355, "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, 0.5, 0.5 ], [ 0.6180567145347595, 0.33280274271965027, 0.8751922249794006 ], [ 0.1480526626110077, 0.3553122282028198, 0.3804539144039154 ], [ 0.8519473075866699, 0.8553122282028198, 0.11954609304666519 ], [ 0.3819432556629181, 0.8328027129173279, 0.6248077750205994 ], [ 0.6180567145347595, 0.16719725728034973, 0.37519219517707825 ], [ 0.1480526626110077, 0.14468778669834137, 0.880453884601593 ], [ 0.8519473075866699, 0.6446877717971802, 0.619546115398407 ], [ 0.3819432556629181, 0.6671972870826721, 0.12480778992176056 ] ]
{ "a": 5.37187385559082, "b": 4.95058536529541, "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
[ [ 0.8228598833084106, 0.0011286999797448516, 0.9029741883277893 ], [ 0.34500598907470703, 0.00013035000301897526, 0.6910359263420105 ], [ 0.32285988330841064, 0.4988712966442108, 0.9029741883277893 ], [ 0.6771401166915894, 0.5011286735534668, 0.09702581912279129 ], [ 0.15499402582645416, 0.5001303553581238, 0.3089640736579895 ], [ 0.17714011669158936, 0.9988713264465332, 0.09702581912279129 ], [ 0.654994010925293, 0.9998696446418762, 0.3089640736579895 ], [ 0.5, 0.5, 0.5 ], [ 0.845005989074707, 0.4998696446418762, 0.6910359263420105 ], [ 0, 0, 0.5 ], [ 0.03547047823667526, 0.8207637667655945, 0.6356662511825562 ], [ 0.9645295143127441, 0.17923620343208313, 0.36433374881744385 ], [ 0.46452951431274414, 0.32076379656791687, 0.36433374881744385 ], [ 0.7094855308532715, 0.8021385073661804, 0.4435250759124756 ], [ 0.2905144691467285, 0.19786149263381958, 0.5564749240875244 ], [ 0.371574342250824, 0.683611273765564, 0.04161940887570381 ], [ 0.871574342250824, 0.816388726234436, 0.04161940887570381 ], [ 0.5354704856872559, 0.6792362332344055, 0.6356662511825562 ], [ 0.628425657749176, 0.31638869643211365, 0.9583805799484253 ], [ 0.12842564284801483, 0.18361128866672516, 0.9583805799484253 ], [ 0.7905144691467285, 0.3021385073661804, 0.5564749240875244 ], [ 0.20948554575443268, 0.6978614926338196, 0.4435250759124756 ] ]
{ "a": 5.799229621887207, "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 ], [ 0.6107950210571289, 0.8892049789428711, 0.5 ], [ 0.3892050087451935, 0.11079499870538712, 0.5 ], [ 0.8892049789428711, 0.3892050087451935, 0.5 ], [ 0.11079499870538712, 0.6107950210571289, 0.5 ], [ 0.11079499870538712, 0.3892050087451935, 0 ], [ 0.8892049789428711, 0.6107950210571289, 0 ], [ 0.6783310174942017, 0.17833100259304047, 0.5 ], [ 0.3216690123081207, 0.8216689825057983, 0.5 ], [ 0.3216690123081207, 0.17833100259304047, 0 ], [ 0.6783310174942017, 0.8216689825057983, 0 ], [ 0.17833100259304047, 0.6783310174942017, 0 ], [ 0.8216689825057983, 0.3216690123081207, 0 ], [ 0.8216689825057983, 0.6783310174942017, 0.5 ], [ 0.17833100259304047, 0.3216690123081207, 0.5 ] ]
{ "a": 8.292539596557617, "b": 8.292539596557617, "c": 4.648955821990967, "alpha": 90, "beta": 90, "gamma": 90 }
140
SiPd
hard_negative
false
null
0
0.132817
-0.376811
true
[ "metallic" ]
null
mp-1080172
[ "N", "Ti" ]
[ 22, 22, 22, 22, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.38748300075531006, 0.11251699924468994, 0 ], [ 0.11251699924468994, 0.38748300075531006, 0.5 ], [ 0.11251699924468994, 0.6125169992446899, 0 ], [ 0.38748300075531006, 0.8874830007553101, 0.5 ], [ 0.8874830007553101, 0.6125169992446899, 0.5 ], [ 0.6125169992446899, 0.8874830007553101, 0 ], [ 0.6125169992446899, 0.11251699924468994, 0.5 ], [ 0.8874830007553101, 0.38748300075531006, 0 ] ]
{ "a": 4.348112106323242, "b": 4.348112106323242, "c": 5.32381010055542, "alpha": 90, "beta": 90, "gamma": 90 }
140
TiN2
hard_negative
false
null
0
0.275885
-1.019227
true
[ "metallic" ]
null
mp-1080448
[ "Al", "Pt" ]
[ 13, 13, 13, 13, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.7201359868049622, 0.22013600170612335, 0 ], [ 0.27986401319503784, 0.7798640131950378, 0 ], [ 0.7798640131950378, 0.7201359868049622, 0 ], [ 0.22013600170612335, 0.27986401319503784, 0 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.22013600170612335, 0.7201359868049622, 0.5 ], [ 0.7798640131950378, 0.27986401319503784, 0.5 ], [ 0.27986401319503784, 0.22013600170612335, 0.5 ], [ 0.7201359868049622, 0.7798640131950378, 0.5 ] ]
{ "a": 5.528811931610107, "b": 5.528811931610107, "c": 7.9064040184021, "alpha": 90, "beta": 90, "gamma": 90 }
140
AlPt3
hard_negative
false
null
0
0.002415
-0.750711
true
[ "metallic" ]
null
mp-1080631
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
96
2
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{ "a": 22.775911331176758, "b": 22.775911331176758, "c": 17.547149658203125, "alpha": 90, "beta": 90, "gamma": 90 }
140
CeSe2
general_inorganic
false
null
0.9838
0.526905
-1.412223
false
null
null
mp-1094140
[ "Mn", "Ge" ]
[ 25, 25, 25, 25, 32, 32, 32, 32, 32, 32, 32, 32 ]
12
2
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0.6585507988929749, 0.15855081379413605, 0 ], [ 0.15855081379413605, 0.34144917130470276, 0 ], [ 0.34144917130470276, 0.15855081379413605, 0.5 ], [ 0.8414492011070251, 0.34144917130470276, 0.5 ], [ 0.15855081379413605, 0.6585507988929749, 0.5 ], [ 0.6585507988929749, 0.8414492011070251, 0.5 ], [ 0.8414492011070251, 0.6585507988929749, 0 ], [ 0.34144917130470276, 0.8414492011070251, 0 ] ]
{ "a": 5.994669437408447, "b": 5.994669437408447, "c": 5.00050687789917, "alpha": 90, "beta": 90, "gamma": 90 }
140
MnGe2
hard_negative
false
null
0
0.047492
-0.034348
true
[ "metallic" ]
null
mp-1095094
[ "Sn", "I" ]
[ 50, 50, 50, 50, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.17595499753952026, 0.32404500246047974, 0 ], [ 0.8240450024604797, 0.6759549975395203, 0 ], [ 0.32404500246047974, 0.8240450024604797, 0 ], [ 0.17595499753952026, 0.6759549975395203, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.6759549975395203, 0.8240450024604797, 0.5 ], [ 0.32404500246047974, 0.17595499753952026, 0.5 ], [ 0.8240450024604797, 0.32404500246047974, 0.5 ], [ 0.6759549975395203, 0.17595499753952026, 0 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 8.276585578918457, "b": 8.276585578918457, "c": 11.923928260803223, "alpha": 90, "beta": 90, "gamma": 90 }
140
SnI3
hard_negative
false
null
0
0.144051
-0.558575
true
[ "halide", "metallic" ]
null
mp-1095578
[ "Ni", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 28, 28, 28, 28 ]
24
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.15033502876758575, 0.6503350138664246, 0.35676679015159607 ], [ 0.8496649861335754, 0.34966495633125305, 0.35676679015159607 ], [ 0.34966495633125305, 0.15033502876758575, 0.35676679015159607 ], [ 0.6503350138664246, 0.8496649861335754, 0.35676679015159607 ], [ 0.34966495633125305, 0.8496649861335754, 0.14323322474956512 ], [ 0.6503350138664246, 0.15033502876758575, 0.14323322474956512 ], [ 0.15033502876758575, 0.34966495633125305, 0.14323322474956512 ], [ 0.8496649861335754, 0.6503350138664246, 0.14323322474956512 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.6503350138664246, 0.15033502876758575, 0.8567667603492737 ], [ 0.34966495633125305, 0.8496649861335754, 0.8567667603492737 ], [ 0.8496649861335754, 0.6503350138664246, 0.8567667603492737 ], [ 0.15033502876758575, 0.34966495633125305, 0.8567667603492737 ], [ 0.8496649861335754, 0.34966495633125305, 0.6432332396507263 ], [ 0.15033502876758575, 0.6503350138664246, 0.6432332396507263 ], [ 0.6503350138664246, 0.8496649861335754, 0.6432332396507263 ], [ 0.34966495633125305, 0.15033502876758575, 0.6432332396507263 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0, 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