mp_id
stringlengths
4
38
elements
listlengths
1
10
atomic_numbers
listlengths
1
200
num_atoms
int32
1
200
num_elements
int32
1
10
fractional_coords
listlengths
1
200
lattice
dict
spacegroup_number
int32
0
230
reduced_formula
stringlengths
1
24
tier
stringclasses
3 values
is_li_containing
bool
2 classes
num_li_atoms
int32
0
104
band_gap
float32
0
17.9
energy_above_hull
float32
0
9.71
formation_energy_per_atom
float32
-5.15
8.99
is_metal
bool
2 classes
source_tags
listlengths
1
5
source
stringclasses
4 values
mp-568404
[ "Li", "Al" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 13, 13, 13, 13, 13, 13, 13, 13 ]
26
2
[ [ 0.23241084814071655, 0, 0.8414316177368164 ], [ 0.3076845407485962, 0, 0.4748289883136749 ], [ 0.19231544435024261, 0.5, 0.5251709818840027 ], [ 0.0436943843960762, 0.5, 0.32478052377700806 ], [ 0.26758915185928345, 0.5, 0.1585683822631836 ], [ 0.4563056230545044, 0, 0.6752194762229919 ], [ 0, 0, 0 ], [ 0.41491425037384033, 0.5, 0.3590806722640991 ], [ 0.08508574217557907, 0, 0.6409193277359009 ], [ 0.7324108481407166, 0.5, 0.8414316177368164 ], [ 0.8076845407485962, 0.5, 0.4748289883136749 ], [ 0.6923154592514038, 0, 0.5251709818840027 ], [ 0.5436943769454956, 0, 0.32478052377700806 ], [ 0.7675891518592834, 0, 0.1585683822631836 ], [ 0.9563056230545044, 0.5, 0.6752194762229919 ], [ 0.5, 0.5, 0 ], [ 0.9149142503738403, 0, 0.3590806722640991 ], [ 0.5850857496261597, 0.5, 0.6409193277359009 ], [ 0.11439429223537445, 0.5, 0.9351009130477905 ], [ 0.38560572266578674, 0, 0.06489907950162888 ], [ 0.15041062235832214, 0, 0.21462857723236084 ], [ 0.34958937764167786, 0.5, 0.7853714227676392 ], [ 0.6143943071365356, 0, 0.9351009130477905 ], [ 0.8856056928634644, 0.5, 0.06489907950162888 ], [ 0.6504105925559998, 0.5, 0.21462857723236084 ], [ 0.8495894074440002, 0, 0.7853714227676392 ] ]
{ "a": 18.66939353942871, "b": 4.448272705078125, "c": 5.362807750701904, "alpha": 90, "beta": 105.57276916503906, "gamma": 90 }
12
Li9Al4
hard_negative
true
18
0
0
-0.168604
true
[ "li", "metallic" ]
null
mp-568746
[ "Pd", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 46, 46, 46, 46 ]
12
2
[ [ 0.162168487906456, 0, 0.31617259979248047 ], [ 0.3378314971923828, 0.5, 0.6838274002075195 ], [ 0.07269652932882309, 0.5, 0.7945326566696167 ], [ 0.4273034632205963, 0, 0.2054673582315445 ], [ 0.6621685028076172, 0.5, 0.31617259979248047 ], [ 0.8378314971923828, 0, 0.6838274002075195 ], [ 0.5726965069770813, 0, 0.7945326566696167 ], [ 0.9273034930229187, 0.5, 0.2054673582315445 ], [ 0.2233273833990097, 0, 0.8298706412315369 ], [ 0.2766726016998291, 0.5, 0.17012934386730194 ], [ 0.7233273983001709, 0.5, 0.8298706412315369 ], [ 0.7766726016998291, 0, 0.17012934386730194 ] ]
{ "a": 12.84024429321289, "b": 4.285501480102539, "c": 5.753219127655029, "alpha": 90, "beta": 103.86951446533203, "gamma": 90 }
12
Bi2Pd
hard_negative
false
null
0
0.001186
-0.198453
true
[ "metallic" ]
null
mp-568758
[ "Br", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
32
2
[ [ 0.8275399804115295, 0, 0.0034402399323880672 ], [ 0.17246003448963165, 0, 0.996559739112854 ], [ 0.8245681524276733, 0, 0.49683472514152527 ], [ 0.2919415831565857, 0.5, 0.8504838943481445 ], [ 0.7080584168434143, 0.5, 0.14951612055301666 ], [ 0.17543181777000427, 0, 0.5031653046607971 ], [ 0.9239124655723572, 0, 0.6502611637115479 ], [ 0.07608753442764282, 0, 0.34973880648612976 ], [ 0.32753995060920715, 0.5, 0.0034402399323880672 ], [ 0.6724600195884705, 0.5, 0.996559739112854 ], [ 0.3245681822299957, 0.5, 0.49683472514152527 ], [ 0.7919415831565857, 0, 0.8504838943481445 ], [ 0.2080584168434143, 0, 0.14951612055301666 ], [ 0.6754318475723267, 0.5, 0.5031653046607971 ], [ 0.4239124655723572, 0.5, 0.6502611637115479 ], [ 0.5760875344276428, 0.5, 0.34973880648612976 ], [ 0.8587314486503601, 0, 0.18428222835063934 ], [ 0.048941195011138916, 0.5, 0.6225724816322327 ], [ 0.0569804310798645, 0.5, 0.11579211801290512 ], [ 0.9430195689201355, 0.5, 0.8842079043388367 ], [ 0.9510588049888611, 0.5, 0.37742748856544495 ], [ 0.30339115858078003, 0, 0.6843253970146179 ], [ 0.69660884141922, 0, 0.3156745731830597 ], [ 0.1412685513496399, 0, 0.8157177567481995 ], [ 0.3587314486503601, 0.5, 0.18428222835063934 ], [ 0.5489411950111389, 0, 0.6225724816322327 ], [ 0.5569804310798645, 0, 0.11579211801290512 ], [ 0.4430195689201355, 0, 0.8842079043388367 ], [ 0.4510588049888611, 0, 0.37742748856544495 ], [ 0.80339115858078, 0.5, 0.6843253970146179 ], [ 0.19660882651805878, 0.5, 0.3156745731830597 ], [ 0.6412685513496399, 0.5, 0.8157177567481995 ] ]
{ "a": 14.018017768859863, "b": 4.250432968139648, "c": 20.75387191772461, "alpha": 90, "beta": 107.70912170410156, "gamma": 90 }
12
BiBr
general_inorganic
false
null
0.7864
0.038713
-0.742962
false
[ "halide" ]
null
mp-569141
[ "Te", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
90
2
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{ "a": 30.200958251953125, "b": 3.917243719100952, "c": 20.956003189086914, "alpha": 90, "beta": 102.83455657958984, "gamma": 90 }
12
Lu11Te4
hard_negative
false
null
0
0
-0.732502
true
[ "metallic" ]
null
mp-569318
[ "Ni", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
30
2
[ [ 0.8738899827003479, 0, 0.6437879800796509 ], [ 0, 0, 0 ], [ 0.1261100023984909, 0, 0.35621199011802673 ], [ 0.3738900125026703, 0.5, 0.6437879800796509 ], [ 0.5, 0.5, 0 ], [ 0.6261100172996521, 0.5, 0.35621199011802673 ], [ 0.6814695000648499, 0.7494764924049377, 0.8012070059776306 ], [ 0.6814695000648499, 0.25052350759506226, 0.8012070059776306 ], [ 0.31853049993515015, 0.25052350759506226, 0.19879299402236938 ], [ 0.5691230297088623, 0, 0.2013770043849945 ], [ 0.31853049993515015, 0.7494764924049377, 0.19879299402236938 ], [ 0.5, 0.834833025932312, 0 ], [ 0.4308770000934601, 0, 0.7986230254173279 ], [ 0.6352769732475281, 0.17066100239753723, 0.4056360125541687 ], [ 0.36472299695014954, 0.8293390274047852, 0.5943639874458313 ], [ 0.36472299695014954, 0.17066100239753723, 0.5943639874458313 ], [ 0.6352769732475281, 0.8293390274047852, 0.4056360125541687 ], [ 0.5, 0.16516700387001038, 0 ], [ 0.18146950006484985, 0.24947650730609894, 0.8012070059776306 ], [ 0.18146950006484985, 0.7505235075950623, 0.8012070059776306 ], [ 0.8185304999351501, 0.7505235075950623, 0.19879299402236938 ], [ 0.06912299990653992, 0.5, 0.2013770043849945 ], [ 0.8185304999351501, 0.24947650730609894, 0.19879299402236938 ], [ 0, 0.3348329961299896, 0 ], [ 0.9308769702911377, 0.5, 0.7986230254173279 ], [ 0.13527700304985046, 0.6706609725952148, 0.4056360125541687 ], [ 0.8647230267524719, 0.32933899760246277, 0.5943639874458313 ], [ 0.8647230267524719, 0.6706609725952148, 0.5943639874458313 ], [ 0.13527700304985046, 0.32933899760246277, 0.4056360125541687 ], [ 0, 0.665166974067688, 0 ] ]
{ "a": 4.877427577972412, "b": 8.43733024597168, "c": 10.12971305847168, "alpha": 90, "beta": 99.2791748046875, "gamma": 90 }
12
PuNi4
hard_negative
false
null
0
0.009271
-0.118165
true
[ "metallic" ]
null
mp-569410
[ "P", "Cl" ]
[ 15, 15, 15, 15, 15, 15, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
36
2
[ [ 0.7654718160629272, 0.5, 0.7881423234939575 ], [ 0.7345281839370728, 0, 0.2118576467037201 ], [ 0.5, 0, 0.5 ], [ 0.26547181606292725, 0, 0.7881423234939575 ], [ 0.23452818393707275, 0.5, 0.2118576467037201 ], [ 0, 0.5, 0.5 ], [ 0.8382595181465149, 0.5, 0.4378487765789032 ], [ 0.9588737487792969, 0.6821142435073853, 0.30506446957588196 ], [ 0.6488546133041382, 0.5, 0.5422945022583008 ], [ 0.8532217144966125, 0.6911970376968384, 0.8405681252479553 ], [ 0.6617404818534851, 0, 0.5621512532234192 ], [ 0.5411262512207031, 0.18211421370506287, 0.6949355006217957 ], [ 0.9588737487792969, 0.31788578629493713, 0.30506446957588196 ], [ 0.7965609431266785, 0, 0.06817618757486343 ], [ 0.6467782855033875, 0.8088029623031616, 0.15943187475204468 ], [ 0.7034390568733215, 0.5, 0.9318237900733948 ], [ 0.8511453866958618, 0, 0.45770546793937683 ], [ 0.5411262512207031, 0.8178857564926147, 0.6949355006217957 ], [ 0.8532217144966125, 0.3088029623031616, 0.8405681252479553 ], [ 0.5, 0.5, 0 ], [ 0.6467782855033875, 0.19119703769683838, 0.15943187475204468 ], [ 0.3382594883441925, 0, 0.4378487765789032 ], [ 0.4588737487792969, 0.18211421370506287, 0.30506446957588196 ], [ 0.1488545835018158, 0, 0.5422945022583008 ], [ 0.35322171449661255, 0.19119703769683838, 0.8405681252479553 ], [ 0.1617405116558075, 0.5, 0.5621512532234192 ], [ 0.04112625867128372, 0.6821142435073853, 0.6949355006217957 ], [ 0.4588737487792969, 0.8178857564926147, 0.30506446957588196 ], [ 0.29656094312667847, 0.5, 0.06817618757486343 ], [ 0.14677830040454865, 0.3088029623031616, 0.15943187475204468 ], [ 0.20343905687332153, 0, 0.9318237900733948 ], [ 0.3511454164981842, 0.5, 0.45770546793937683 ], [ 0.04112625867128372, 0.31788578629493713, 0.6949355006217957 ], [ 0.35322171449661255, 0.8088029623031616, 0.8405681252479553 ], [ 0, 0, 0 ], [ 0.14677830040454865, 0.6911970376968384, 0.15943187475204468 ] ]
{ "a": 14.855907440185547, "b": 8.345396041870117, "c": 9.050060272216797, "alpha": 90, "beta": 122.5982437133789, "gamma": 90 }
12
PCl5
general_inorganic
false
null
1.7516
0
-0.650811
false
[ "halide" ]
null
mp-569766
[ "Te", "I" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
2
[ [ 0.6207008957862854, 0.5, 0.821342945098877 ], [ 0.7603351473808289, 0, 0.846145749092102 ], [ 0.23966485261917114, 0, 0.15385426580905914 ], [ 0.3792991042137146, 0.5, 0.17865708470344543 ], [ 0.120700903236866, 0, 0.821342945098877 ], [ 0.26033514738082886, 0.5, 0.846145749092102 ], [ 0.7396648526191711, 0.5, 0.15385426580905914 ], [ 0.8792991042137146, 0, 0.17865708470344543 ], [ 0.5264320373535156, 0, 0.19274982810020447 ], [ 0.32868656516075134, 0, 0.42939555644989014 ], [ 0.6713134050369263, 0, 0.5706044435501099 ], [ 0.47356799244880676, 0, 0.8072501420974731 ], [ 0.026432020589709282, 0.5, 0.19274982810020447 ], [ 0.8286865949630737, 0.5, 0.42939555644989014 ], [ 0.17131343483924866, 0.5, 0.5706044435501099 ], [ 0.9735679626464844, 0.5, 0.8072501420974731 ] ]
{ "a": 15.984879493713379, "b": 4.241311550140381, "c": 12.58432674407959, "alpha": 90, "beta": 129.2825469970703, "gamma": 90 }
12
TeI
general_inorganic
false
null
0.7871
0
-0.271386
false
[ "halide" ]
null
mp-569867
[ "P", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
32
2
[ [ 0.042700499296188354, 0, 0.7404468059539795 ], [ 0.7067404389381409, 0, 0.7768647074699402 ], [ 0.29325953125953674, 0, 0.223135307431221 ], [ 0.9572994709014893, 0, 0.2595531940460205 ], [ 0.5427005290985107, 0.5, 0.7404468059539795 ], [ 0.20674045383930206, 0.5, 0.7768647074699402 ], [ 0.7932595610618591, 0.5, 0.223135307431221 ], [ 0.45729950070381165, 0.5, 0.2595531940460205 ], [ 0.5972267389297485, 0.2363593876361847, 0.02375303953886032 ], [ 0.3484945595264435, 0.25211286544799805, 0.5133247971534729 ], [ 0.32797691226005554, 0, 0.8394964933395386 ], [ 0.6515054702758789, 0.25211286544799805, 0.4866751730442047 ], [ 0.41475769877433777, 0, 0.6337806582450867 ], [ 0.6720230579376221, 0, 0.16050352156162262 ], [ 0.3484945595264435, 0.747887134552002, 0.5133247971534729 ], [ 0.5852422714233398, 0, 0.36621934175491333 ], [ 0.4027732312679291, 0.7636405825614929, 0.9762469530105591 ], [ 0.6515054702758789, 0.747887134552002, 0.4866751730442047 ], [ 0.5972267389297485, 0.7636405825614929, 0.02375303953886032 ], [ 0.4027732312679291, 0.2363593876361847, 0.9762469530105591 ], [ 0.09722675383090973, 0.7363594174385071, 0.02375303953886032 ], [ 0.8484945297241211, 0.752112865447998, 0.5133247971534729 ], [ 0.8279769420623779, 0.5, 0.8394964933395386 ], [ 0.1515054553747177, 0.752112865447998, 0.4866751730442047 ], [ 0.9147577285766602, 0.5, 0.6337806582450867 ], [ 0.17202307283878326, 0.5, 0.16050352156162262 ], [ 0.8484945297241211, 0.24788711965084076, 0.5133247971534729 ], [ 0.08524230122566223, 0.5, 0.36621934175491333 ], [ 0.9027732610702515, 0.2636406123638153, 0.9762469530105591 ], [ 0.1515054553747177, 0.24788711965084076, 0.4866751730442047 ], [ 0.09722675383090973, 0.2636406123638153, 0.02375303953886032 ], [ 0.9027732610702515, 0.7363594174385071, 0.9762469530105591 ] ]
{ "a": 11.535598754882812, "b": 7.437016010284424, "c": 8.616545677185059, "alpha": 90, "beta": 103.87181854248047, "gamma": 90 }
12
SrP3
general_inorganic
false
null
0.378
0
-0.754675
false
null
null
mp-570219
[ "Br", "In" ]
[ 49, 49, 49, 49, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
16
2
[ [ 0.5, 0.666595458984375, 0 ], [ 0.5, 0.3334045708179474, 0 ], [ 0, 0.1665954291820526, 0 ], [ 0, 0.833404541015625, 0 ], [ 0.7756654620170593, 0, 0.7624359130859375 ], [ 0.7516488432884216, 0.8245263695716858, 0.23605798184871674 ], [ 0.22433455288410187, 0, 0.2375640869140625 ], [ 0.24835114181041718, 0.17547360062599182, 0.7639420032501221 ], [ 0.7516488432884216, 0.17547360062599182, 0.23605798184871674 ], [ 0.24835114181041718, 0.8245263695716858, 0.7639420032501221 ], [ 0.27566543221473694, 0.5, 0.7624359130859375 ], [ 0.251648873090744, 0.3245263993740082, 0.23605798184871674 ], [ 0.7243345379829407, 0.5, 0.2375640869140625 ], [ 0.7483511567115784, 0.6754736304283142, 0.7639420032501221 ], [ 0.251648873090744, 0.6754736304283142, 0.23605798184871674 ], [ 0.7483511567115784, 0.3245263993740082, 0.7639420032501221 ] ]
{ "a": 6.8112616539001465, "b": 11.79299545288086, "c": 6.907731056213379, "alpha": 90, "beta": 108.4817886352539, "gamma": 90 }
12
InBr3
general_inorganic
false
null
2.489
0
-1.239028
false
[ "halide" ]
null
mp-570325
[ "Se", "Au" ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 34, 34, 34, 34, 34, 34, 34, 34 ]
16
2
[ [ 0.9668829441070557, 0, 0.7111174464225769 ], [ 0.5331170558929443, 0.5, 0.2888825833797455 ], [ 0.6497799158096313, 0, 0.013614130206406116 ], [ 0.8502200841903687, 0.5, 0.9863858819007874 ], [ 0.4668829143047333, 0.5, 0.7111174464225769 ], [ 0.03311707824468613, 0, 0.2888825833797455 ], [ 0.14977990090847015, 0.5, 0.013614130206406116 ], [ 0.35022011399269104, 0, 0.9863858819007874 ], [ 0.601532518863678, 0, 0.7242803573608398 ], [ 0.8323289752006531, 0.5, 0.6985553503036499 ], [ 0.6676710247993469, 0, 0.3014446198940277 ], [ 0.898467481136322, 0.5, 0.27571964263916016 ], [ 0.10153251141309738, 0.5, 0.7242803573608398 ], [ 0.3323289752006531, 0, 0.6985553503036499 ], [ 0.16767102479934692, 0.5, 0.3014446198940277 ], [ 0.398467481136322, 0, 0.27571964263916016 ] ]
{ "a": 12.586103439331055, "b": 3.7230639457702637, "c": 8.61906623840332, "alpha": 90, "beta": 102.216552734375, "gamma": 90 }
12
AuSe
hard_negative
false
null
0
0.003812
-0.136407
true
[ "metallic" ]
null
mp-570562
[ "Te", "Pt" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 78, 78, 78, 78, 78, 78, 78, 78 ]
20
2
[ [ 0.7654839754104614, 0, 0.2707439959049225 ], [ 0.5361620187759399, 0.5, 0.1111920028924942 ], [ 0.6488040089607239, 0.5, 0.4270870089530945 ], [ 0.7345160245895386, 0.5, 0.7292559742927551 ], [ 0.9638379812240601, 0, 0.888808012008667 ], [ 0.8511959910392761, 0, 0.5729129910469055 ], [ 0.2654840052127838, 0.5, 0.2707439959049225 ], [ 0.03616200014948845, 0, 0.1111920028924942 ], [ 0.14880399405956268, 0, 0.4270870089530945 ], [ 0.2345159947872162, 0, 0.7292559742927551 ], [ 0.46383801102638245, 0.5, 0.888808012008667 ], [ 0.3511959910392761, 0.5, 0.5729129910469055 ], [ 0.9576830267906189, 0.5, 0.34988000988960266 ], [ 0.5423169732093811, 0, 0.6501200199127197 ], [ 0.6529579758644104, 0, 0.9579349756240845 ], [ 0.8470420241355896, 0.5, 0.04206499829888344 ], [ 0.4576829969882965, 0, 0.34988000988960266 ], [ 0.04231699928641319, 0.5, 0.6501200199127197 ], [ 0.1529580056667328, 0.5, 0.9579349756240845 ], [ 0.3470419943332672, 0, 0.04206499829888344 ] ]
{ "a": 7.032254219055176, "b": 4.057712078094482, "c": 17.729894638061523, "alpha": 90, "beta": 97.33820343017578, "gamma": 90 }
12
Te3Pt2
hard_negative
false
null
0
0.004561
-0.432371
true
[ "metallic" ]
null
mp-570629
[ "Ru", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.7501378059387207, 0.8650132417678833, 0.8419001698493958 ], [ 0.3525973856449127, 0, 0.7288821339607239 ], [ 0.2498621642589569, 0.1349867433309555, 0.15809983015060425 ], [ 0.2498621642589569, 0.8650132417678833, 0.15809983015060425 ], [ 0.5, 0.3361343741416931, 0.5 ], [ 0.6474025845527649, 0, 0.2711178660392761 ], [ 0.5, 0.6638656258583069, 0.5 ], [ 0.7501378059387207, 0.1349867433309555, 0.8419001698493958 ], [ 0.2501378357410431, 0.3650132417678833, 0.8419001698493958 ], [ 0.8525974154472351, 0.5, 0.7288821339607239 ], [ 0.7498621940612793, 0.6349867582321167, 0.15809983015060425 ], [ 0.7498621940612793, 0.3650132417678833, 0.15809983015060425 ], [ 0, 0.8361343741416931, 0.5 ], [ 0.14740261435508728, 0.5, 0.2711178660392761 ], [ 0, 0.16386564075946808, 0.5 ], [ 0.2501378357410431, 0.6349867582321167, 0.8419001698493958 ], [ 0.6280028223991394, 0.7981573939323425, 0.25165408849716187 ], [ 0.9878326654434204, 0, 0.741949737071991 ], [ 0.6280028223991394, 0.20184262096881866, 0.25165408849716187 ], [ 0.3719971776008606, 0.7981573939323425, 0.7483459115028381 ], [ 0.012167340144515038, 0, 0.25805026292800903 ], [ 0.3719971776008606, 0.20184262096881866, 0.7483459115028381 ], [ 0.1280028373003006, 0.29815739393234253, 0.25165408849716187 ], [ 0.4878326654434204, 0.5, 0.741949737071991 ], [ 0.1280028373003006, 0.7018426060676575, 0.25165408849716187 ], [ 0.8719971776008606, 0.29815739393234253, 0.7483459115028381 ], [ 0.5121673345565796, 0.5, 0.25805026292800903 ], [ 0.8719971776008606, 0.7018426060676575, 0.7483459115028381 ] ]
{ "a": 8.602869033813477, "b": 13.263675689697266, "c": 5.924753189086914, "alpha": 90, "beta": 114.95745849609375, "gamma": 90 }
12
Ce4Ru3
hard_negative
false
null
0
0
-0.371324
true
[ "metallic" ]
null
mp-570920
[ "Fe", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26 ]
44
2
[ [ 0.17847800254821777, 0.5, 0.6550300121307373 ], [ 0.9619020223617554, 0.19648000597953796, 0.7949129939079285 ], [ 0.36887699365615845, 0.5, 0.40140199661254883 ], [ 0.03809799998998642, 0.8035200238227844, 0.20508700609207153 ], [ 0.9619020223617554, 0.8035200238227844, 0.7949129939079285 ], [ 0.8772820234298706, 0.5, 0.020121000707149506 ], [ 0.8215219974517822, 0.5, 0.3449699878692627 ], [ 0.03809799998998642, 0.19648000597953796, 0.20508700609207153 ], [ 0.6311230063438416, 0.5, 0.5985980033874512 ], [ 0.12271799892187119, 0.5, 0.9798790216445923 ], [ 0.6784780025482178, 0, 0.6550300121307373 ], [ 0.461901992559433, 0.6964799761772156, 0.7949129939079285 ], [ 0.8688769936561584, 0, 0.40140199661254883 ], [ 0.5380979776382446, 0.30351999402046204, 0.20508700609207153 ], [ 0.461901992559433, 0.30351999402046204, 0.7949129939079285 ], [ 0.3772819936275482, 0, 0.020121000707149506 ], [ 0.3215219974517822, 0, 0.3449699878692627 ], [ 0.5380979776382446, 0.6964799761772156, 0.20508700609207153 ], [ 0.13112300634384155, 0, 0.5985980033874512 ], [ 0.6227179765701294, 0, 0.9798790216445923 ], [ 0.630948007106781, 0.5, 0.013193000108003616 ], [ 0.8965520262718201, 0.5, 0.6905549764633179 ], [ 0.75, 0.75, 0.5 ], [ 0, 0.2796719968318939, 0.5 ], [ 0.7750445008277893, 0.23193049430847168, 0.17014199495315552 ], [ 0.2249554991722107, 0.7680695056915283, 0.8298580050468445 ], [ 0.10344800353050232, 0.5, 0.30944499373435974 ], [ 0.7750445008277893, 0.7680695056915283, 0.17014199495315552 ], [ 0.369051992893219, 0.5, 0.9868069887161255 ], [ 0, 0.7203279733657837, 0.5 ], [ 0.2249554991722107, 0.23193049430847168, 0.8298580050468445 ], [ 0.25, 0.75, 0.5 ], [ 0.130948007106781, 0, 0.013193000108003616 ], [ 0.3965519964694977, 0, 0.6905549764633179 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0.7796720266342163, 0.5 ], [ 0.2750445008277893, 0.7319304943084717, 0.17014199495315552 ], [ 0.7249554991722107, 0.2680695056915283, 0.8298580050468445 ], [ 0.6034479737281799, 0, 0.30944499373435974 ], [ 0.2750445008277893, 0.2680695056915283, 0.17014199495315552 ], [ 0.869051992893219, 0, 0.9868069887161255 ], [ 0.5, 0.22032800316810608, 0.5 ], [ 0.7249554991722107, 0.7319304943084717, 0.8298580050468445 ], [ 0.75, 0.25, 0.5 ] ]
{ "a": 10.039558410644531, "b": 7.917798042297363, "c": 7.688784599304199, "alpha": 90, "beta": 108.38477325439453, "gamma": 90 }
12
Ga5Fe6
hard_negative
false
null
0
0.031207
-0.146218
true
[ "metallic" ]
null
mp-571060
[ "In", "Pt" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
44
2
[ [ 0.7031139731407166, 0, 0.16809600591659546 ], [ 0.5390934944152832, 0.7138044834136963, 0.310575008392334 ], [ 0.17757399380207062, 0, 0.11760900169610977 ], [ 0.3224259912967682, 0.5, 0.8823909759521484 ], [ 0.5, 0, 0.5 ], [ 0.7968860268592834, 0.5, 0.8319039940834045 ], [ 0.0390934981405735, 0.7861955165863037, 0.310575008392334 ], [ 0.4609065055847168, 0.7138044834136963, 0.689424991607666 ], [ 0.9609065055847168, 0.7861955165863037, 0.689424991607666 ], [ 0.20311400294303894, 0.5, 0.16809600591659546 ], [ 0.0390934981405735, 0.21380449831485748, 0.310575008392334 ], [ 0.6775739789009094, 0.5, 0.11760900169610977 ], [ 0.8224260210990906, 0, 0.8823909759521484 ], [ 0, 0.5, 0.5 ], [ 0.29688599705696106, 0, 0.8319039940834045 ], [ 0.5390934944152832, 0.2861954867839813, 0.310575008392334 ], [ 0.9609065055847168, 0.21380449831485748, 0.689424991607666 ], [ 0.4609065055847168, 0.2861954867839813, 0.689424991607666 ], [ 0.6973245143890381, 0.7599844932556152, 0.6596779823303223 ], [ 0.1973244994878769, 0.7400155067443848, 0.6596779823303223 ], [ 0.45384299755096436, 0, 0.17641399800777435 ], [ 0.7556130290031433, 0.5, 0.5071579813957214 ], [ 0.8026754856109619, 0.7400155067443848, 0.34032198786735535 ], [ 0, 0.24772800505161285, 0 ], [ 0.7443869709968567, 0, 0.4928419888019562 ], [ 0.046156998723745346, 0.5, 0.8235859870910645 ], [ 0, 0.7522720098495483, 0 ], [ 0, 0, 0.5 ], [ 0.3026754856109619, 0.7599844932556152, 0.34032198786735535 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.75, 0 ], [ 0.1973244994878769, 0.25998449325561523, 0.6596779823303223 ], [ 0.6973245143890381, 0.24001550674438477, 0.6596779823303223 ], [ 0.9538429975509644, 0.5, 0.17641399800777435 ], [ 0.2556129992008209, 0, 0.5071579813957214 ], [ 0.3026754856109619, 0.24001550674438477, 0.34032198786735535 ], [ 0.5, 0.7477279901504517, 0 ], [ 0.24438700079917908, 0.5, 0.4928419888019562 ], [ 0.5461570024490356, 0, 0.8235859870910645 ], [ 0.5, 0.25227200984954834, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.8026754856109619, 0.25998449325561523, 0.34032198786735535 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0 ] ]
{ "a": 11.359950065612793, "b": 8.98603630065918, "c": 9.643714904785156, "alpha": 90, "beta": 125.43199920654297, "gamma": 90 }
12
In9Pt13
hard_negative
false
null
0
0.049124
-0.535437
true
[ "metallic" ]
null
mp-571247
[ "Al", "Mo" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 42, 42, 42, 42, 42, 42, 42, 42 ]
32
2
[ [ 0.3111088275909424, 0, 0.5200907588005066 ], [ 0.312315970659256, 0, 0.030179694294929504 ], [ 0.3124748766422272, 0.5, 0.7793979644775391 ], [ 0.1888911873102188, 0.5, 0.4799092411994934 ], [ 0.43441182374954224, 0.5, 0.5797048211097717 ], [ 0.18768401443958282, 0.5, 0.9698203206062317 ], [ 0.06558818370103836, 0, 0.42029520869255066 ], [ 0.4342634975910187, 0, 0.3220904767513275 ], [ 0.9398661255836487, 0, 0.0839785486459732 ], [ 0.18752513825893402, 0, 0.22060202062129974 ], [ 0.06013390049338341, 0, 0.916021466255188 ], [ 0.06573648750782013, 0.5, 0.6779095530509949 ], [ 0.8111088275909424, 0.5, 0.5200907588005066 ], [ 0.8123160004615784, 0.5, 0.030179694294929504 ], [ 0.8124748468399048, 0, 0.7793979644775391 ], [ 0.6888911724090576, 0, 0.4799092411994934 ], [ 0.9344118237495422, 0, 0.5797048211097717 ], [ 0.6876839995384216, 0, 0.9698203206062317 ], [ 0.5655881762504578, 0.5, 0.42029520869255066 ], [ 0.9342635273933411, 0.5, 0.3220904767513275 ], [ 0.4398660957813263, 0.5, 0.0839785486459732 ], [ 0.6875251531600952, 0.5, 0.22060202062129974 ], [ 0.5601338744163513, 0.5, 0.916021466255188 ], [ 0.5657364726066589, 0, 0.6779095530509949 ], [ 0.42670097947120667, 0, 0.8210970163345337 ], [ 0.3046378791332245, 0.5, 0.27183786034584045 ], [ 0.1953621208667755, 0, 0.7281621098518372 ], [ 0.07329901307821274, 0.5, 0.17890295386314392 ], [ 0.926701009273529, 0.5, 0.8210970163345337 ], [ 0.8046379089355469, 0, 0.27183786034584045 ], [ 0.6953620910644531, 0.5, 0.7281621098518372 ], [ 0.573298990726471, 0, 0.17890295386314392 ] ]
{ "a": 16.363765716552734, "b": 3.582542896270752, "c": 8.339723587036133, "alpha": 90, "beta": 102.01969146728516, "gamma": 90 }
12
Al3Mo
hard_negative
false
null
0
0
-0.363495
true
[ "metallic" ]
null
mp-571256
[ "Cl", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 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, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
72
2
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{ "a": 17.62044334411621, "b": 17.89052963256836, "c": 6.189085960388184, "alpha": 90, "beta": 96.00431060791016, "gamma": 90 }
12
MoCl5
hard_negative
false
null
0
0.00019
-0.935718
true
[ "halide", "metallic" ]
null
mp-571258
[ "I", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
26
2
[ [ 0.8676980137825012, 0, 0.446821004152298 ], [ 0.18771299719810486, 0.5, 0.3759410083293915 ], [ 0.736644983291626, 0.5, 0.1940850019454956 ], [ 0.8122869729995728, 0.5, 0.6240590214729309 ], [ 0.26335498690605164, 0.5, 0.8059149980545044 ], [ 0.13230200111865997, 0, 0.5531790256500244 ], [ 0.3676980137825012, 0.5, 0.446821004152298 ], [ 0.6877130270004272, 0, 0.3759410083293915 ], [ 0.23664499819278717, 0, 0.1940850019454956 ], [ 0.31228700280189514, 0, 0.6240590214729309 ], [ 0.763355016708374, 0, 0.8059149980545044 ], [ 0.6323019862174988, 0.5, 0.5531790256500244 ], [ 0.38673898577690125, 0, 0.9319620132446289 ], [ 0.8345270156860352, 0, 0.16546399891376495 ], [ 0.16547299921512604, 0, 0.8345360159873962 ], [ 0.6132609844207764, 0, 0.06803800165653229 ], [ 0.9465150237083435, 0, 0.729839026927948 ], [ 0, 0.5, 0.5 ], [ 0.053484998643398285, 0, 0.2701610028743744 ], [ 0.8867390155792236, 0.5, 0.9319620132446289 ], [ 0.33452698588371277, 0.5, 0.16546399891376495 ], [ 0.6654729843139648, 0.5, 0.8345360159873962 ], [ 0.11326099932193756, 0.5, 0.06803800165653229 ], [ 0.4465149939060211, 0.5, 0.729839026927948 ], [ 0.5, 0, 0.5 ], [ 0.5534849762916565, 0.5, 0.2701610028743744 ] ]
{ "a": 22.079301834106445, "b": 3.9507219791412354, "c": 12.471673011779785, "alpha": 90, "beta": 122.3297119140625, "gamma": 90 }
12
Er6I7
hard_negative
false
null
0
0.082768
-1.085636
true
[ "halide", "metallic" ]
null
mp-571377
[ "Cl", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 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
[ [ 0.817592978477478, 0.15955199301242828, 0.33452001214027405 ], [ 0.18240700662136078, 0.8404480218887329, 0.6654800176620483 ], [ 0.5, 0.8405539989471436, 0 ], [ 0.18240700662136078, 0.15955199301242828, 0.6654800176620483 ], [ 0.5, 0.15944600105285645, 0 ], [ 0.817592978477478, 0.8404480218887329, 0.33452001214027405 ], [ 0.3175930082798004, 0.6595519781112671, 0.33452001214027405 ], [ 0.682407021522522, 0.3404479920864105, 0.6654800176620483 ], [ 0, 0.34055399894714355, 0 ], [ 0.682407021522522, 0.6595519781112671, 0.6654800176620483 ], [ 0, 0.6594460010528564, 0 ], [ 0.3175930082798004, 0.3404479920864105, 0.33452001214027405 ], [ 0.17750099301338196, 0.8228859901428223, 0.9283180236816406 ], [ 0.5053945183753967, 0.17701950669288635, 0.737034022808075 ], [ 0.03564099967479706, 0, 0.7407379746437073 ], [ 0.33032000064849854, 0, 0.5904650092124939 ], [ 0.6696799993515015, 0, 0.4095349907875061 ], [ 0.6495370268821716, 0, 0.9252399802207947 ], [ 0.359310507774353, 0.32318249344825745, 0.593995988368988 ], [ 0.5053945183753967, 0.822980523109436, 0.737034022808075 ], [ 0.640689492225647, 0.6768174767494202, 0.40600401163101196 ], [ 0.359310507774353, 0.6768174767494202, 0.593995988368988 ], [ 0.8224989771842957, 0.17711399495601654, 0.07168199867010117 ], [ 0.17750099301338196, 0.17711399495601654, 0.9283180236816406 ], [ 0.9643589854240417, 0, 0.25926199555397034 ], [ 0.49460551142692566, 0.822980523109436, 0.26296600699424744 ], [ 0.640689492225647, 0.32318249344825745, 0.40600401163101196 ], [ 0.8224989771842957, 0.8228859901428223, 0.07168199867010117 ], [ 0.35046300292015076, 0, 0.07475999742746353 ], [ 0.49460551142692566, 0.17701950669288635, 0.26296600699424744 ], [ 0.6775010228157043, 0.32288599014282227, 0.9283180236816406 ], [ 0.0053945002146065235, 0.677019476890564, 0.737034022808075 ], [ 0.5356410145759583, 0.5, 0.7407379746437073 ], [ 0.8303200006484985, 0.5, 0.5904650092124939 ], [ 0.16967999935150146, 0.5, 0.4095349907875061 ], [ 0.14953699707984924, 0.5, 0.9252399802207947 ], [ 0.859310507774353, 0.8231825232505798, 0.593995988368988 ], [ 0.0053945002146065235, 0.32298049330711365, 0.737034022808075 ], [ 0.14068950712680817, 0.17681750655174255, 0.40600401163101196 ], [ 0.859310507774353, 0.17681750655174255, 0.593995988368988 ], [ 0.32249900698661804, 0.6771140098571777, 0.07168199867010117 ], [ 0.6775010228157043, 0.6771140098571777, 0.9283180236816406 ], [ 0.46435898542404175, 0.5, 0.25926199555397034 ], [ 0.9946054816246033, 0.32298049330711365, 0.26296600699424744 ], [ 0.14068950712680817, 0.8231825232505798, 0.40600401163101196 ], [ 0.32249900698661804, 0.32288599014282227, 0.07168199867010117 ], [ 0.8504629731178284, 0.5, 0.07475999742746353 ], [ 0.9946054816246033, 0.677019476890564, 0.26296600699424744 ] ]
{ "a": 6.131773948669434, "b": 10.542686462402344, "c": 19.337942123413086, "alpha": 90, "beta": 90.25081634521484, "gamma": 90 }
12
TiCl3
hard_negative
false
null
0
0.025327
-1.781855
true
[ "halide", "metallic" ]
null
mp-573
[ "Ni", "Se" ]
[ 28, 28, 28, 28, 28, 28, 34, 34, 34, 34, 34, 34, 34, 34 ]
14
2
[ [ 0, 0, 0 ], [ 0.25945547223091125, 0, 0.2782382369041443 ], [ 0.24054454267024994, 0.5, 0.7217617630958557 ], [ 0.5, 0.5, 0 ], [ 0.7594554424285889, 0.5, 0.2782382369041443 ], [ 0.7405445575714111, 0, 0.7217617630958557 ], [ 0.12065950036048889, 0, 0.4564337730407715 ], [ 0.3793404996395111, 0.5, 0.5435662269592285 ], [ 0.13495267927646637, 0.5, 0.9762505888938904 ], [ 0.3650473356246948, 0, 0.02374942973256111 ], [ 0.6206594705581665, 0.5, 0.4564337730407715 ], [ 0.8793405294418335, 0, 0.5435662269592285 ], [ 0.6349526643753052, 0, 0.9762505888938904 ], [ 0.8650473356246948, 0.5, 0.02374942973256111 ] ]
{ "a": 12.042654991149902, "b": 3.6280417442321777, "c": 6.1442413330078125, "alpha": 90, "beta": 119.98692321777344, "gamma": 90 }
12
Ni3Se4
hard_negative
false
null
0
0.045997
-0.31333
true
[ "metallic" ]
null
mp-573810
[ "Te", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
28
2
[ [ 0.35047098994255066, 0.5, 0.41894400119781494 ], [ 0.14952899515628815, 0, 0.5810559988021851 ], [ 0.055332001298666, 0.5, 0.027528999373316765 ], [ 0.4446679949760437, 0, 0.9724709987640381 ], [ 0.850471019744873, 0, 0.41894400119781494 ], [ 0.649528980255127, 0.5, 0.5810559988021851 ], [ 0.5553320050239563, 0, 0.027528999373316765 ], [ 0.9446679949760437, 0.5, 0.9724709987640381 ], [ 0.12052399665117264, 0, 0.0638120025396347 ], [ 0.37947601079940796, 0.5, 0.9361879825592041 ], [ 0.20024999976158142, 0.5, 0.3600339889526367 ], [ 0.2997500002384186, 0, 0.6399660110473633 ], [ 0.2992759943008423, 0, 0.15181200206279755 ], [ 0.0002899999963119626, 0, 0.7499619722366333 ], [ 0.4177570044994354, 0, 0.45768100023269653 ], [ 0.20072400569915771, 0.5, 0.8481879830360413 ], [ 0.49970999360084534, 0.5, 0.2500379979610443 ], [ 0.08224300295114517, 0.5, 0.5423189997673035 ], [ 0.620523989200592, 0.5, 0.0638120025396347 ], [ 0.879476010799408, 0, 0.9361879825592041 ], [ 0.7002500295639038, 0, 0.3600339889526367 ], [ 0.7997499704360962, 0.5, 0.6399660110473633 ], [ 0.7992759943008423, 0.5, 0.15181200206279755 ], [ 0.5002899765968323, 0.5, 0.7499619722366333 ], [ 0.917756974697113, 0.5, 0.45768100023269653 ], [ 0.7007240056991577, 0, 0.8481879830360413 ], [ 0.9997100234031677, 0, 0.2500379979610443 ], [ 0.582243025302887, 0, 0.5423189997673035 ] ]
{ "a": 34.663455963134766, "b": 4.182683944702148, "c": 6.110507488250732, "alpha": 90, "beta": 95.08229064941406, "gamma": 90 }
12
U2Te5
hard_negative
false
null
0
0.045638
-0.896093
true
[ "metallic" ]
null
mp-580931
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
48
2
[ [ 0.28090500831604004, 0, 0.6263650059700012 ], [ 0.21909500658512115, 0.5, 0.3736349940299988 ], [ 0.46648699045181274, 0, 0.797872006893158 ], [ 0.03351299837231636, 0.5, 0.20212799310684204 ], [ 0.78090500831604, 0.5, 0.6263650059700012 ], [ 0.71909499168396, 0, 0.3736349940299988 ], [ 0.9664869904518127, 0.5, 0.797872006893158 ], [ 0.5335130095481873, 0, 0.20212799310684204 ], [ 0, 0.5, 0.5 ], [ 0.035335998982191086, 0, 0.7045950293540955 ], [ 0.2107969969511032, 0, 0.8745319843292236 ], [ 0.12314499914646149, 0, 0.2881009876728058 ], [ 0.3768549859523773, 0.5, 0.7118989825248718 ], [ 0.36956799030303955, 0.24657900631427765, 0.9617969989776611 ], [ 0.37199899554252625, 0.2528960108757019, 0.4597359895706177 ], [ 0.4646640121936798, 0.5, 0.29540500044822693 ], [ 0.24676400423049927, 0.5, 0.7644799947738647 ], [ 0.12800100445747375, 0.7528960108757019, 0.5402640104293823 ], [ 0.37199899554252625, 0.7471039891242981, 0.4597359895706177 ], [ 0.12800100445747375, 0.2471040040254593, 0.5402640104293823 ], [ 0.13043199479579926, 0.7465789914131165, 0.03820300102233887 ], [ 0.2892029881477356, 0.5, 0.12546800076961517 ], [ 0.36956799030303955, 0.7534210085868835, 0.9617969989776611 ], [ 0.13043199479579926, 0.25342100858688354, 0.03820300102233887 ], [ 0, 0, 0 ], [ 0.3879869878292084, 0, 0.22102899849414825 ], [ 0.11201299726963043, 0.5, 0.7789710164070129 ], [ 0.25323599576950073, 0, 0.23552000522613525 ], [ 0.5, 0, 0.5 ], [ 0.5353360176086426, 0.5, 0.7045950293540955 ], [ 0.7107970118522644, 0.5, 0.8745319843292236 ], [ 0.6231449842453003, 0.5, 0.2881009876728058 ], [ 0.8768550157546997, 0, 0.7118989825248718 ], [ 0.8695679903030396, 0.7465789914131165, 0.9617969989776611 ], [ 0.8719990253448486, 0.7528960108757019, 0.4597359895706177 ], [ 0.9646639823913574, 0, 0.29540500044822693 ], [ 0.7467640042304993, 0, 0.7644799947738647 ], [ 0.6280009746551514, 0.2528960108757019, 0.5402640104293823 ], [ 0.8719990253448486, 0.2471040040254593, 0.4597359895706177 ], [ 0.6280009746551514, 0.7471039891242981, 0.5402640104293823 ], [ 0.6304320096969604, 0.24657900631427765, 0.03820300102233887 ], [ 0.7892029881477356, 0, 0.12546800076961517 ], [ 0.8695679903030396, 0.25342100858688354, 0.9617969989776611 ], [ 0.6304320096969604, 0.7534210085868835, 0.03820300102233887 ], [ 0.5, 0.5, 0 ], [ 0.8879870176315308, 0.5, 0.22102899849414825 ], [ 0.6120129823684692, 0, 0.7789710164070129 ], [ 0.7532359957695007, 0.5, 0.23552000522613525 ] ]
{ "a": 19.07394790649414, "b": 5.042275905609131, "c": 8.852437973022461, "alpha": 90, "beta": 112.85465240478516, "gamma": 90 }
12
MgZn5
hard_negative
false
null
0
0.03014
-0.037179
true
[ "metallic" ]
null
mp-583168
[ "Na", "Sn" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 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 ]
48
2
[ [ 0.6196755766868591, 0, 0.4363119900226593 ], [ 0.9112519025802612, 0, 0.5824853777885437 ], [ 0, 0.25006353855133057, 0 ], [ 0.7732775807380676, 0.5, 0.08897773176431656 ], [ 0.8803244233131409, 0.5, 0.5636880397796631 ], [ 0.5887480974197388, 0.5, 0.4175146520137787 ], [ 0, 0.7499364614486694, 0 ], [ 0.7267224192619324, 0, 0.9110222458839417 ], [ 0.11967556178569794, 0.5, 0.4363119900226593 ], [ 0.4112519323825836, 0.5, 0.5824853777885437 ], [ 0.5, 0.7500635385513306, 0 ], [ 0.2732775807380676, 0, 0.08897773176431656 ], [ 0.38032445311546326, 0, 0.5636880397796631 ], [ 0.08874808251857758, 0, 0.4175146520137787 ], [ 0.5, 0.24993644654750824, 0 ], [ 0.22672241926193237, 0.5, 0.9110222458839417 ], [ 0.670647382736206, 0.28383466601371765, 0.2527799904346466 ], [ 0.9559625387191772, 0.28597480058670044, 0.2530759274959564 ], [ 0.670647382736206, 0.71616530418396, 0.2527799904346466 ], [ 0.6740216016769409, 0, 0.11469580978155136 ], [ 0.5440374612808228, 0.21402519941329956, 0.746924102306366 ], [ 0.8847180604934692, 0, 0.11528927087783813 ], [ 0.6520304679870605, 0.2859455347061157, 0.6061190366744995 ], [ 0.829352617263794, 0.78383469581604, 0.7472200393676758 ], [ 0.9559625387191772, 0.7140251994132996, 0.2530759274959564 ], [ 0.829352617263794, 0.21616531908512115, 0.7472200393676758 ], [ 0.8259783983230591, 0.5, 0.8853042125701904 ], [ 0.8479695320129395, 0.7859455347061157, 0.3938809633255005 ], [ 0.6520304679870605, 0.7140544652938843, 0.6061190366744995 ], [ 0.6152819395065308, 0.5, 0.8847107291221619 ], [ 0.8479695320129395, 0.21405448019504547, 0.3938809633255005 ], [ 0.5440374612808228, 0.7859748005867004, 0.746924102306366 ], [ 0.17064736783504486, 0.78383469581604, 0.2527799904346466 ], [ 0.45596256852149963, 0.7859748005867004, 0.2530759274959564 ], [ 0.17064736783504486, 0.21616531908512115, 0.2527799904346466 ], [ 0.17402157187461853, 0.5, 0.11469580978155136 ], [ 0.044037435203790665, 0.7140251994132996, 0.746924102306366 ], [ 0.3847180902957916, 0.5, 0.11528927087783813 ], [ 0.15203048288822174, 0.7859455347061157, 0.6061190366744995 ], [ 0.32935264706611633, 0.28383466601371765, 0.7472200393676758 ], [ 0.45596256852149963, 0.21402519941329956, 0.2530759274959564 ], [ 0.32935264706611633, 0.71616530418396, 0.7472200393676758 ], [ 0.32597842812538147, 0, 0.8853042125701904 ], [ 0.34796950221061707, 0.2859455347061157, 0.3938809633255005 ], [ 0.15203048288822174, 0.21405448019504547, 0.6061190366744995 ], [ 0.11528191715478897, 0, 0.8847107291221619 ], [ 0.34796950221061707, 0.7140544652938843, 0.3938809633255005 ], [ 0.044037435203790665, 0.28597480058670044, 0.746924102306366 ] ]
{ "a": 13.549302101135254, "b": 6.933620929718018, "c": 15.446290969848633, "alpha": 90, "beta": 102.65884399414062, "gamma": 90 }
12
NaSn2
hard_negative
false
null
0
0
-0.188917
true
[ "metallic" ]
null
mp-583234
[ "I", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 53, 53, 53, 53, 53, 53, 53, 53 ]
40
2
[ [ 0.6129838824272156, 0.5, 0.11645113676786423 ], [ 0.8870161175727844, 0, 0.8835488557815552 ], [ 0.8416398763656616, 0.5, 0.13042066991329193 ], [ 0.9372209310531616, 0.5, 0.6328949928283691 ], [ 0.5810964107513428, 0.5, 0.8824888467788696 ], [ 0.9864599704742432, 0, 0.3819114863872528 ], [ 0.9189035892486572, 0, 0.11751113086938858 ], [ 0.7891638278961182, 0, 0.37115293741226196 ], [ 0.9637362360954285, 0.5, 0.8685662150382996 ], [ 0.5627790689468384, 0, 0.36710500717163086 ], [ 0.5135400295257568, 0.5, 0.6180885434150696 ], [ 0.5362637639045715, 0, 0.13143377006053925 ], [ 0.6583601236343384, 0, 0.8695793151855469 ], [ 0.6317492723464966, 0, 0.6372787952423096 ], [ 0.8682507276535034, 0.5, 0.3627212345600128 ], [ 0.7108361721038818, 0.5, 0.628847062587738 ], [ 0.11298388987779617, 0, 0.11645113676786423 ], [ 0.3870161175727844, 0.5, 0.8835488557815552 ], [ 0.3416398763656616, 0, 0.13042066991329193 ], [ 0.43722090125083923, 0, 0.6328949928283691 ], [ 0.08109639585018158, 0, 0.8824888467788696 ], [ 0.4864599406719208, 0.5, 0.3819114863872528 ], [ 0.4189036190509796, 0.5, 0.11751113086938858 ], [ 0.28916385769844055, 0.5, 0.37115293741226196 ], [ 0.46373626589775085, 0, 0.8685662150382996 ], [ 0.06277909129858017, 0.5, 0.36710500717163086 ], [ 0.01354005467146635, 0, 0.6180885434150696 ], [ 0.03626374527812004, 0.5, 0.13143377006053925 ], [ 0.15836012363433838, 0.5, 0.8695793151855469 ], [ 0.1317492574453354, 0.5, 0.6372787952423096 ], [ 0.3682507574558258, 0, 0.3627212345600128 ], [ 0.21083615720272064, 0, 0.628847062587738 ], [ 0.7679566144943237, 0.5, 0.8611039519309998 ], [ 0.7320433855056763, 0, 0.13889603316783905 ], [ 0.8195397257804871, 0, 0.6081495881080627 ], [ 0.6804602742195129, 0.5, 0.39185041189193726 ], [ 0.2679566442966461, 0, 0.8611039519309998 ], [ 0.23204337060451508, 0.5, 0.13889603316783905 ], [ 0.31953972578048706, 0.5, 0.6081495881080627 ], [ 0.18046025931835175, 0, 0.39185041189193726 ] ]
{ "a": 26.502437591552734, "b": 4.45407247543335, "c": 13.408026695251465, "alpha": 90, "beta": 103.36444854736328, "gamma": 90 }
12
Bi4I
hard_negative
false
null
0
0.042504
-0.161866
true
[ "halide", "metallic" ]
null
mp-583740
[ "P", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
44
2
[ [ 0.8399710059165955, 0.5, 0.030370719730854034 ], [ 0.9958271384239197, 0, 0.33310556411743164 ], [ 0.676828920841217, 0.5, 0.5422871112823486 ], [ 0.823171079158783, 0, 0.45771291851997375 ], [ 0.5684773325920105, 0, 0.16578398644924164 ], [ 0, 0, 0 ], [ 0.9315226674079895, 0.5, 0.8342159986495972 ], [ 0.7954830527305603, 0, 0.20380738377571106 ], [ 0.5041728615760803, 0.5, 0.6668944358825684 ], [ 0.8050836324691772, 0, 0.6899451613426208 ], [ 0.7045169472694397, 0.5, 0.7961926460266113 ], [ 0.6949163675308228, 0.5, 0.31005483865737915 ], [ 0.6600289940834045, 0, 0.9696292877197266 ], [ 0, 0.5, 0.5 ], [ 0.33997103571891785, 0, 0.030370719730854034 ], [ 0.4958271086215973, 0.5, 0.33310556411743164 ], [ 0.17682893574237823, 0, 0.5422871112823486 ], [ 0.32317104935646057, 0.5, 0.45771291851997375 ], [ 0.0684773400425911, 0.5, 0.16578398644924164 ], [ 0.5, 0.5, 0 ], [ 0.4315226674079895, 0, 0.8342159986495972 ], [ 0.2954830527305603, 0.5, 0.20380738377571106 ], [ 0.004172884859144688, 0, 0.6668944358825684 ], [ 0.30508363246917725, 0.5, 0.6899451613426208 ], [ 0.2045169621706009, 0, 0.7961926460266113 ], [ 0.19491638243198395, 0, 0.31005483865737915 ], [ 0.16002896428108215, 0.5, 0.9696292877197266 ], [ 0.5, 0, 0.5 ], [ 0.625954270362854, 0, 0.3996542692184448 ], [ 0.9371658563613892, 0, 0.14740712940692902 ], [ 0.874045729637146, 0.5, 0.6003457307815552 ], [ 0.8693361878395081, 0.5, 0.3405826985836029 ], [ 0.5628341436386108, 0.5, 0.8525928854942322 ], [ 0.821952760219574, 0, 0.8891305923461914 ], [ 0.6306638121604919, 0, 0.6594172716140747 ], [ 0.678047239780426, 0.5, 0.1108694076538086 ], [ 0.1259542554616928, 0.5, 0.3996542692184448 ], [ 0.43716588616371155, 0.5, 0.14740712940692902 ], [ 0.3740457594394684, 0, 0.6003457307815552 ], [ 0.36933618783950806, 0, 0.3405826985836029 ], [ 0.06283412128686905, 0, 0.8525928854942322 ], [ 0.321952760219574, 0.5, 0.8891305923461914 ], [ 0.13066379725933075, 0.5, 0.6594172716140747 ], [ 0.17804723978042603, 0, 0.1108694076538086 ] ]
{ "a": 15.829850196838379, "b": 3.626390218734741, "c": 14.831303596496582, "alpha": 90, "beta": 104.92301177978516, "gamma": 90 }
12
Zr7P4
hard_negative
false
null
0
0
-1.167079
true
[ "metallic" ]
null
mp-601823
[ "Te", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
18
2
[ [ 0, 0, 0 ], [ 0.3604660630226135, 0, 0.7090561985969543 ], [ 0.13953393697738647, 0.5, 0.29094383120536804 ], [ 0.5, 0.5, 0 ], [ 0.8604660630226135, 0.5, 0.7090561985969543 ], [ 0.6395339369773865, 0, 0.29094383120536804 ], [ 0.3547758162021637, 0, 0.9822396636009216 ], [ 0.1452241837978363, 0.5, 0.017760319635272026 ], [ 0.20690327882766724, 0.5, 0.6185205578804016 ], [ 0.29309672117233276, 0, 0.3814794719219208 ], [ 0.008463630452752113, 0, 0.30318593978881836 ], [ 0.49153637886047363, 0.5, 0.6968140602111816 ], [ 0.8547758460044861, 0.5, 0.9822396636009216 ], [ 0.6452241539955139, 0, 0.017760319635272026 ], [ 0.7069032788276672, 0, 0.6185205578804016 ], [ 0.7930967211723328, 0.5, 0.3814794719219208 ], [ 0.5084636211395264, 0.5, 0.30318593978881836 ], [ 0.9915363788604736, 0, 0.6968140602111816 ] ]
{ "a": 15.235101699829102, "b": 3.6867308616638184, "c": 9.651856422424316, "alpha": 90, "beta": 112.65866088867188, "gamma": 90 }
12
TaTe2
hard_negative
false
null
0
0.002648
-0.638465
true
[ "metallic" ]
null
mp-615993
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 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, 8, 8, 8, 8, 8, 8, 8, 8 ]
84
2
[ [ 0.8692890405654907, 0.5, 0.7137352228164673 ], [ 0.7176257371902466, 0, 0.518644392490387 ], [ 0.7823742628097534, 0.5, 0.48135557770729065 ], [ 0.7175973057746887, 0, 0.7814998030662537 ], [ 0.9366568326950073, 0, 0.08945620059967041 ], [ 0.6307109594345093, 0, 0.2862647771835327 ], [ 0.8766174912452698, 0.5, 0.11789441108703613 ], [ 0.6233825087547302, 0, 0.8821055889129639 ], [ 0.5688422918319702, 0.5, 0.16811750829219818 ], [ 0.5633431673049927, 0.5, 0.9105437994003296 ], [ 0.7878766059875488, 0.5, 0.8610811829566956 ], [ 0.7121233940124512, 0, 0.13891880214214325 ], [ 0.7824026942253113, 0.5, 0.21850021183490753 ], [ 0.9311577081680298, 0, 0.8318824768066406 ], [ 0.3692890703678131, 0, 0.7137352228164673 ], [ 0.2176257222890854, 0.5, 0.518644392490387 ], [ 0.2823742926120758, 0, 0.48135557770729065 ], [ 0.2175973355770111, 0.5, 0.7814998030662537 ], [ 0.43665680289268494, 0.5, 0.08945620059967041 ], [ 0.1307109296321869, 0.5, 0.2862647771835327 ], [ 0.3766174614429474, 0, 0.11789441108703613 ], [ 0.12338252365589142, 0.5, 0.8821055889129639 ], [ 0.06884227693080902, 0, 0.16811750829219818 ], [ 0.06334318965673447, 0, 0.9105437994003296 ], [ 0.28787660598754883, 0, 0.8610811829566956 ], [ 0.21212339401245117, 0.5, 0.13891880214214325 ], [ 0.2824026644229889, 0, 0.21850021183490753 ], [ 0.4311577081680298, 0.5, 0.8318824768066406 ], [ 0.9136849045753479, 0, 0.948479950428009 ], [ 0.6666499376296997, 0, 0.012077179737389088 ], [ 0.5863150954246521, 0.5, 0.051520030945539474 ], [ 0.7498770356178284, 0.24973927438259125, 0.8465608954429626 ], [ 0.8443018198013306, 0.5, 0.5736926794052124 ], [ 0.9971114993095398, 0, 0.8662931323051453 ], [ 0.9067814946174622, 0.2502550482749939, 0.7565973401069641 ], [ 0.6558789014816284, 0, 0.788869321346283 ], [ 0.8178589344024658, 0.5, 0.7632219195365906 ], [ 0.5028885006904602, 0.5, 0.13370685279369354 ], [ 0.8333500623703003, 0.5, 0.9879228472709656 ], [ 0.5932185053825378, 0.7502550482749939, 0.24340267479419708 ], [ 0.915124773979187, 0.25036031007766724, 0.1375684142112732 ], [ 0.9067814946174622, 0.7497449517250061, 0.7565973401069641 ], [ 0.5932185053825378, 0.2497449517250061, 0.24340267479419708 ], [ 0.915124773979187, 0.7496396899223328, 0.1375684142112732 ], [ 0.584875226020813, 0.7503603100776672, 0.8624315857887268 ], [ 0.75, 0.25, 0.5 ], [ 0.786235511302948, 0.5, 0.3525696098804474 ], [ 0.7501229643821716, 0.25026074051856995, 0.15343910455703735 ], [ 0.7501229643821716, 0.7497392892837524, 0.15343910455703735 ], [ 0.713764488697052, 0, 0.6474303603172302 ], [ 0.8441210985183716, 0.5, 0.21113064885139465 ], [ 0.75, 0.75, 0.5 ], [ 0.7498770356178284, 0.7502607107162476, 0.8465608954429626 ], [ 0.584875226020813, 0.24963968992233276, 0.8624315857887268 ], [ 0.6821410655975342, 0, 0.23677808046340942 ], [ 0.6556981801986694, 0, 0.42630735039711 ], [ 0.4136849045753479, 0.5, 0.948479950428009 ], [ 0.1666499525308609, 0.5, 0.012077179737389088 ], [ 0.0863151103258133, 0, 0.051520030945539474 ], [ 0.24987703561782837, 0.7497392892837524, 0.8465608954429626 ], [ 0.34430181980133057, 0, 0.5736926794052124 ], [ 0.4971114993095398, 0.5, 0.8662931323051453 ], [ 0.40678149461746216, 0.7502550482749939, 0.7565973401069641 ], [ 0.1558789163827896, 0.5, 0.788869321346283 ], [ 0.3178589344024658, 0, 0.7632219195365906 ], [ 0.002888514893129468, 0, 0.13370685279369354 ], [ 0.3333500325679779, 0, 0.9879228472709656 ], [ 0.09321849793195724, 0.2502550482749939, 0.24340267479419708 ], [ 0.415124773979187, 0.7503603100776672, 0.1375684142112732 ], [ 0.40678149461746216, 0.2497449517250061, 0.7565973401069641 ], [ 0.09321849793195724, 0.7497449517250061, 0.24340267479419708 ], [ 0.415124773979187, 0.24963968992233276, 0.1375684142112732 ], [ 0.08487521857023239, 0.25036031007766724, 0.8624315857887268 ], [ 0.25, 0.75, 0.5 ], [ 0.2862354815006256, 0, 0.3525696098804474 ], [ 0.25012296438217163, 0.7502607107162476, 0.15343910455703735 ], [ 0.25012296438217163, 0.24973927438259125, 0.15343910455703735 ], [ 0.2137645035982132, 0.5, 0.6474303603172302 ], [ 0.3441210985183716, 0, 0.21113064885139465 ], [ 0.25, 0.25, 0.5 ], [ 0.24987703561782837, 0.25026074051856995, 0.8465608954429626 ], [ 0.08487521857023239, 0.7496396899223328, 0.8624315857887268 ], [ 0.18214106559753418, 0.5, 0.23677808046340942 ], [ 0.15569819509983063, 0.5, 0.42630735039711 ] ]
{ "a": 25.57868766784668, "b": 5.235968112945557, "c": 12.160195350646973, "alpha": 90, "beta": 108.98406219482422, "gamma": 90 }
12
SiO2
general_inorganic
false
null
5.5053
0.017484
-3.255347
false
[ "oxide", "silicate" ]
null
mp-618813
[ "Br", "Gd" ]
[ 64, 64, 64, 64, 64, 64, 64, 64, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
20
2
[ [ 0.13562504947185516, 0, 0.28572097420692444 ], [ 0.9135875105857849, 0.5, 0.04121173918247223 ], [ 0.0864124745130539, 0.5, 0.958788275718689 ], [ 0.8643749356269836, 0, 0.7142789959907532 ], [ 0.6356250643730164, 0.5, 0.28572097420692444 ], [ 0.4135875105857849, 0, 0.04121173918247223 ], [ 0.5864124894142151, 0, 0.958788275718689 ], [ 0.36437493562698364, 0.5, 0.7142789959907532 ], [ 0.9561775326728821, 0, 0.26268264651298523 ], [ 0.04382244870066643, 0, 0.7373173832893372 ], [ 0.269894003868103, 0.5, 0.8773255944252014 ], [ 0.730105996131897, 0.5, 0.12267442792654037 ], [ 0.839762270450592, 0.5, 0.49492982029914856 ], [ 0.16023772954940796, 0.5, 0.5050702095031738 ], [ 0.45617756247520447, 0.5, 0.26268264651298523 ], [ 0.5438224673271179, 0.5, 0.7373173832893372 ], [ 0.769894003868103, 0, 0.8773255944252014 ], [ 0.23010599613189697, 0, 0.12267442792654037 ], [ 0.33976227045059204, 0, 0.49492982029914856 ], [ 0.660237729549408, 0, 0.5050702095031738 ] ]
{ "a": 16.842384338378906, "b": 3.989915132522583, "c": 10.911036491394043, "alpha": 90, "beta": 120.14437103271484, "gamma": 90 }
12
Gd2Br3
general_inorganic
false
null
0.2295
0.007979
-1.846708
false
[ "halide" ]
null
mp-632413
[ "Cl", "Co" ]
[ 27, 27, 17, 17, 17, 17 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.32143738865852356, 0, 0.22126488387584686 ], [ 0.678562581539154, 0, 0.7787351012229919 ], [ 0.821437418460846, 0.5, 0.22126488387584686 ], [ 0.17856261134147644, 0.5, 0.7787351012229919 ] ]
{ "a": 5.846308708190918, "b": 3.5652127265930176, "c": 5.851622581481934, "alpha": 90, "beta": 90.33943939208984, "gamma": 90 }
12
CoCl2
hard_negative
false
null
0.0628
0.198272
-0.744497
false
[ "halide" ]
null
mp-634867
[ "F", "Ti" ]
[ 22, 22, 9, 9, 9, 9, 9, 9 ]
8
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.75, 0.25, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0.75, 0.5 ], [ 0, 0.5, 0.5 ] ]
{ "a": 4.498879909515381, "b": 7.157293796539307, "c": 2.6070187091827393, "alpha": 90, "beta": 119.87234497070312, "gamma": 90 }
12
TiF3
hard_negative
false
null
0
1.266777
-2.402768
true
[ "halide", "metallic" ]
null
mp-636946
[ "Fe", "Ge" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
44
2
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{ "a": 9.887299537658691, "b": 7.815711975097656, "c": 7.797893524169922, "alpha": 90, "beta": 109.67314910888672, "gamma": 90 }
12
Fe6Ge5
hard_negative
false
null
0
0.036683
-0.091742
true
[ "metallic" ]
null
mp-637631
[ "S", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 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 ]
74
2
[ [ 0.7655460238456726, 0, 0.3529770076274872 ], [ 0.568979024887085, 0, 0.35716700553894043 ], [ 0.931020975112915, 0.5, 0.6428329944610596 ], [ 0.7344539761543274, 0.5, 0.6470230221748352 ], [ 0.6049280166625977, 0, 0.010553999803960323 ], [ 0.8950719833374023, 0.5, 0.9894459843635559 ], [ 0.9604970216751099, 0, 0.2724530100822449 ], [ 0.6332910060882568, 0.5, 0.6575030088424683 ], [ 0.8667089939117432, 0, 0.34249699115753174 ], [ 0.7987809777259827, 0.5, 0.05678600072860718 ], [ 0.8429095149040222, 0, 0.694445013999939 ], [ 0.5395029783248901, 0.5, 0.7275469899177551 ], [ 0, 0.5, 0 ], [ 0.6570904850959778, 0.5, 0.30555498600006104 ], [ 0.7012190222740173, 0, 0.9432139992713928 ], [ 0.2655459940433502, 0.5, 0.3529770076274872 ], [ 0.06897900253534317, 0.5, 0.35716700553894043 ], [ 0.4310210049152374, 0, 0.6428329944610596 ], [ 0.23445400595664978, 0, 0.6470230221748352 ], [ 0.10492800176143646, 0.5, 0.010553999803960323 ], [ 0.39507201313972473, 0, 0.9894459843635559 ], [ 0.4604969918727875, 0.5, 0.2724530100822449 ], [ 0.13329100608825684, 0, 0.6575030088424683 ], [ 0.36670899391174316, 0.5, 0.34249699115753174 ], [ 0.29878100752830505, 0, 0.05678600072860718 ], [ 0.34290948510169983, 0.5, 0.694445013999939 ], [ 0.03950300067663193, 0, 0.7275469899177551 ], [ 0.5, 0, 0 ], [ 0.15709049999713898, 0, 0.30555498600006104 ], [ 0.20121900737285614, 0.5, 0.9432139992713928 ], [ 0.5900639891624451, 0, 0.751833975315094 ], [ 0.9472870230674744, 0, 0.4979049861431122 ], [ 0.5527129769325256, 0.5, 0.5020949840545654 ], [ 0.5488939881324768, 0.5, 0.9684910178184509 ], [ 0.7798470258712769, 0, 0.5919770002365112 ], [ 0.7201529741287231, 0.5, 0.40802299976348877 ], [ 0.8137930035591125, 0.5, 0.3074980080127716 ], [ 0.8333100080490112, 0.5, 0.850587010383606 ], [ 0.6666899919509888, 0, 0.14941300451755524 ], [ 0.6862069964408875, 0, 0.6925020217895508 ], [ 0.5072450041770935, 0, 0.23849500715732574 ], [ 0.7448949813842773, 0.5, 0.8796340227127075 ], [ 0.9927549958229065, 0.5, 0.7615050077438354 ], [ 0.9511060118675232, 0, 0.031509000808000565 ], [ 0.8661649823188782, 0.5, 0.5385159850120544 ], [ 0.6470440030097961, 0.5, 0.9073910117149353 ], [ 0.9070460200309753, 0, 0.7937110066413879 ], [ 0.7551050186157227, 0, 0.12036599963903427 ], [ 0.5929539799690247, 0.5, 0.20628899335861206 ], [ 0.8529559969902039, 0, 0.09260900318622589 ], [ 0.9099360108375549, 0.5, 0.24816599488258362 ], [ 0.6338350176811218, 0, 0.46148398518562317 ], [ 0.09006399661302567, 0.5, 0.751833975315094 ], [ 0.447286993265152, 0.5, 0.4979049861431122 ], [ 0.052712999284267426, 0, 0.5020949840545654 ], [ 0.0488939993083477, 0, 0.9684910178184509 ], [ 0.27984699606895447, 0.5, 0.5919770002365112 ], [ 0.22015300393104553, 0, 0.40802299976348877 ], [ 0.31379300355911255, 0, 0.3074980080127716 ], [ 0.33331000804901123, 0, 0.850587010383606 ], [ 0.16669000685214996, 0.5, 0.14941300451755524 ], [ 0.18620699644088745, 0.5, 0.6925020217895508 ], [ 0.00724499998614192, 0.5, 0.23849500715732574 ], [ 0.24489499628543854, 0, 0.8796340227127075 ], [ 0.4927549958229065, 0, 0.7615050077438354 ], [ 0.4511060118675232, 0.5, 0.031509000808000565 ], [ 0.36616501212120056, 0, 0.5385159850120544 ], [ 0.14704400300979614, 0, 0.9073910117149353 ], [ 0.40704599022865295, 0.5, 0.7937110066413879 ], [ 0.25510498881340027, 0.5, 0.12036599963903427 ], [ 0.09295400232076645, 0, 0.20628899335861206 ], [ 0.35295599699020386, 0.5, 0.09260900318622589 ], [ 0.40993601083755493, 0, 0.24816599488258362 ], [ 0.13383500277996063, 0.5, 0.46148398518562317 ] ]
{ "a": 38.552391052246094, "b": 3.850882053375244, "c": 11.19781494140625, "alpha": 90, "beta": 90.92321014404297, "gamma": 90 }
12
Tm15S22
hard_negative
false
null
0
0.063603
-2.311359
true
[ "sulfide", "metallic" ]
null
mp-638253
[ "In", "Eu" ]
[ 63, 63, 63, 63, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49 ]
20
2
[ [ 0.14759951829910278, 0, 0.701663613319397 ], [ 0.8524004817008972, 0, 0.29833635687828064 ], [ 0.6475995182991028, 0.5, 0.701663613319397 ], [ 0.3524004817008972, 0.5, 0.29833635687828064 ], [ 0.9352490901947021, 0.5, 0.09490236639976501 ], [ 0.17261752486228943, 0, 0.359971821308136 ], [ 0.07106340676546097, 0.5, 0.4135371446609497 ], [ 0.06475090235471725, 0.5, 0.9050976037979126 ], [ 0.827382504940033, 0, 0.640028178691864 ], [ 0.6734153032302856, 0.5, 0.05809228867292404 ], [ 0.32658469676971436, 0.5, 0.9419077038764954 ], [ 0.9289366006851196, 0.5, 0.5864628553390503 ], [ 0.43524909019470215, 0, 0.09490236639976501 ], [ 0.672617495059967, 0.5, 0.359971821308136 ], [ 0.5710633993148804, 0, 0.4135371446609497 ], [ 0.5647509098052979, 0, 0.9050976037979126 ], [ 0.32738247513771057, 0.5, 0.640028178691864 ], [ 0.17341528832912445, 0, 0.05809228867292404 ], [ 0.8265846967697144, 0, 0.9419077038764954 ], [ 0.42893660068511963, 0, 0.5864628553390503 ] ]
{ "a": 12.497854232788086, "b": 4.94361686706543, "c": 9.786225318908691, "alpha": 90, "beta": 112.78133392333984, "gamma": 90 }
12
EuIn4
hard_negative
false
null
0
0.032856
-0.255493
true
[ "metallic" ]
null
mp-641509
[ "Ni", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
44
2
[ [ 0.9588768482208252, 0.7885391116142273, 0.19028086960315704 ], [ 0.8246804475784302, 0, 0.3827732801437378 ], [ 0.7105711698532104, 0, 0.6660333275794983 ], [ 0.4588768184185028, 0.7114608883857727, 0.19028086960315704 ], [ 0.7894288301467896, 0.5, 0.3339666724205017 ], [ 0, 0.5, 0 ], [ 0.5411231517791748, 0.7114608883857727, 0.8097191452980042 ], [ 0.04112318158149719, 0.7885391116142273, 0.8097191452980042 ], [ 0.6753195524215698, 0.5, 0.6172267198562622 ], [ 0.4588768184185028, 0.2885391116142273, 0.19028086960315704 ], [ 0.3246804475784302, 0.5, 0.3827732801437378 ], [ 0.21057118475437164, 0.5, 0.6660333275794983 ], [ 0.9588768482208252, 0.2114608734846115, 0.19028086960315704 ], [ 0.28942883014678955, 0, 0.3339666724205017 ], [ 0.5, 0, 0 ], [ 0.04112318158149719, 0.2114608734846115, 0.8097191452980042 ], [ 0.5411231517791748, 0.2885391116142273, 0.8097191452980042 ], [ 0.17531953752040863, 0, 0.6172267198562622 ], [ 0.6951829195022583, 0.7583467364311218, 0.1599462628364563 ], [ 0.75, 0.75, 0.5 ], [ 0.9538291096687317, 0.5, 0.6763499975204468 ], [ 0.6951829195022583, 0.24165324866771698, 0.1599462628364563 ], [ 0.5461708903312683, 0, 0.3236500024795532 ], [ 0, 0.73587965965271, 0.5 ], [ 0.2402767837047577, 0.5, 0.9804960489273071 ], [ 0.8048170804977417, 0.2583467364311218, 0.8400537371635437 ], [ 0.2597232162952423, 0, 0.019503939896821976 ], [ 0.8048170804977417, 0.7416532635688782, 0.8400537371635437 ], [ 0.5, 0.76412034034729, 0.5 ], [ 0, 0, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.1951829195022583, 0.2583467364311218, 0.1599462628364563 ], [ 0.25, 0.25, 0.5 ], [ 0.4538290798664093, 0, 0.6763499975204468 ], [ 0.1951829195022583, 0.7416532635688782, 0.1599462628364563 ], [ 0.0461709201335907, 0.5, 0.3236500024795532 ], [ 0.5, 0.23587967455387115, 0.5 ], [ 0.7402768135070801, 0, 0.9804960489273071 ], [ 0.3048170804977417, 0.7583467364311218, 0.8400537371635437 ], [ 0.7597231864929199, 0.5, 0.019503939896821976 ], [ 0.3048170804977417, 0.24165324866771698, 0.8400537371635437 ], [ 0, 0.26412034034729004, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.25, 0.75, 0.5 ] ]
{ "a": 10.399261474609375, "b": 8.361010551452637, "c": 8.993807792663574, "alpha": 90, "beta": 125.27349090576172, "gamma": 90 }
12
In9Ni13
hard_negative
false
null
0
0.061797
-0.112644
true
[ "metallic" ]
null
mp-642644
[ "H", "V" ]
[ 23, 23, 23, 23, 1, 1 ]
6
2
[ [ 0.7303897142410278, 0, 0.2677299678325653 ], [ 0.26961028575897217, 0, 0.7322700023651123 ], [ 0.23038971424102783, 0.5, 0.2677299678325653 ], [ 0.7696102857589722, 0.5, 0.7322700023651123 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ] ]
{ "a": 4.426902770996094, "b": 2.939096689224243, "c": 4.428966999053955, "alpha": 90, "beta": 97.3227767944336, "gamma": 90 }
12
V2H
hard_negative
false
null
0
0.000055
-0.170593
true
[ "metallic" ]
null
mp-643084
[ "O", "Gd" ]
[ 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 64, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.5329691767692566, 0.5, 0.8132901191711426 ], [ 0.6906481981277466, 0, 0.13793343305587769 ], [ 0.8093518018722534, 0.5, 0.8620665669441223 ], [ 0.634990394115448, 0, 0.4879060685634613 ], [ 0.9670308232307434, 0, 0.18670989573001862 ], [ 0.865009605884552, 0.5, 0.5120939016342163 ], [ 0.0329691506922245, 0, 0.8132901191711426 ], [ 0.19064821302890778, 0.5, 0.13793343305587769 ], [ 0.3093518018722534, 0, 0.8620665669441223 ], [ 0.134990394115448, 0.5, 0.4879060685634613 ], [ 0.4670308530330658, 0.5, 0.18670989573001862 ], [ 0.365009605884552, 0, 0.5120939016342163 ], [ 0.6282036304473877, 0.5, 0.2834227681159973 ], [ 0.675093412399292, 0.5, 0.9709827303886414 ], [ 0.5281204581260681, 0, 0.6563726663589478 ], [ 0.7947421073913574, 0, 0.3759751319885254 ], [ 0.9718795418739319, 0.5, 0.34362733364105225 ], [ 0.8717963695526123, 0, 0.7165772318840027 ], [ 0, 0.5, 0 ], [ 0.824906587600708, 0, 0.029017239809036255 ], [ 0.7052578926086426, 0.5, 0.6240248680114746 ], [ 0.1282036453485489, 0, 0.2834227681159973 ], [ 0.17509342730045319, 0, 0.9709827303886414 ], [ 0.028120465576648712, 0.5, 0.6563726663589478 ], [ 0.29474207758903503, 0.5, 0.3759751319885254 ], [ 0.4718795418739319, 0, 0.34362733364105225 ], [ 0.3717963695526123, 0.5, 0.7165772318840027 ], [ 0.5, 0, 0 ], [ 0.324906587600708, 0.5, 0.029017239809036255 ], [ 0.20525792241096497, 0, 0.6240248680114746 ] ]
{ "a": 14.136916160583496, "b": 3.5627048015594482, "c": 8.761618614196777, "alpha": 90, "beta": 100.06117248535156, "gamma": 90 }
12
Gd2O3
general_inorganic
false
null
2.9057
0.02129
-3.874122
false
[ "oxide" ]
null
mp-643542
[ "Ca", "Ge" ]
[ 20, 20, 32, 32, 32, 32 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6790779829025269, 0, 0.4741840064525604 ], [ 0.32092198729515076, 0, 0.525816023349762 ], [ 0.17907799780368805, 0.5, 0.4741840064525604 ], [ 0.8209220170974731, 0.5, 0.525816023349762 ] ]
{ "a": 6.969491958618164, "b": 4.818404197692871, "c": 4.322572708129883, "alpha": 90, "beta": 91.26519775390625, "gamma": 90 }
12
CaGe2
hard_negative
false
null
0
0.097875
-0.457566
true
[ "metallic" ]
null
mp-644514
[ "O", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
18
2
[ [ 0.6583986878395081, 0, 0.017856335267424583 ], [ 0.8416013121604919, 0.5, 0.9821436405181885 ], [ 0.5, 0.5, 0.5 ], [ 0.15839868783950806, 0.5, 0.017856335267424583 ], [ 0.34160131216049194, 0, 0.9821436405181885 ], [ 0, 0, 0.5 ], [ 0.9383930563926697, 0.5, 0.6930176019668579 ], [ 0.5616069436073303, 0, 0.3069823980331421 ], [ 0.8984526991844177, 0, 0.19684723019599915 ], [ 0.6015473008155823, 0.5, 0.8031527996063232 ], [ 0.7725618481636047, 0, 0.7851748466491699 ], [ 0.7274381518363953, 0.5, 0.21482513844966888 ], [ 0.4383930265903473, 0, 0.6930176019668579 ], [ 0.06160696595907211, 0.5, 0.3069823980331421 ], [ 0.3984526991844177, 0.5, 0.19684723019599915 ], [ 0.10154731571674347, 0, 0.8031527996063232 ], [ 0.27256184816360474, 0.5, 0.7851748466491699 ], [ 0.22743813693523407, 0, 0.21482513844966888 ] ]
{ "a": 13.648690223693848, "b": 2.8569247722625732, "c": 4.444326877593994, "alpha": 90, "beta": 92.08826446533203, "gamma": 90 }
12
MnO2
general_inorganic
false
null
0.541
0
-1.822528
false
[ "oxide" ]
null
mp-646039
[ "Cu", "In" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
68
2
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{ "a": 13.81118106842041, "b": 11.855269432067871, "c": 6.697096347808838, "alpha": 90, "beta": 90.9058837890625, "gamma": 90 }
12
In7Cu10
hard_negative
false
null
0
0
-0.043822
true
[ "metallic" ]
null
mp-647924
[ "O", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
[ [ 0.6900759935379028, 0, 0.13748855888843536 ], [ 0.6360681056976318, 0, 0.4894205331802368 ], [ 0.9683606624603271, 0, 0.18460844457149506 ], [ 0.8099240064620972, 0.5, 0.8625114560127258 ], [ 0.5316393375396729, 0.5, 0.8153915405273438 ], [ 0.8639318943023682, 0.5, 0.5105794668197632 ], [ 0.19007599353790283, 0.5, 0.13748855888843536 ], [ 0.13606813549995422, 0.5, 0.4894205331802368 ], [ 0.46836063265800476, 0.5, 0.18460844457149506 ], [ 0.30992400646209717, 0, 0.8625114560127258 ], [ 0.03163935989141464, 0, 0.8153915405273438 ], [ 0.3639318645000458, 0, 0.5105794668197632 ], [ 0.7094922065734863, 0.5, 0.6246816515922546 ], [ 0.7905077934265137, 0, 0.37531834840774536 ], [ 0.625078022480011, 0.5, 0.28748515248298645 ], [ 0, 0.5, 0 ], [ 0.9713395237922668, 0.5, 0.3423580825328827 ], [ 0.5286604762077332, 0, 0.6576418876647949 ], [ 0.874921977519989, 0, 0.7125148773193359 ], [ 0.6732940077781677, 0.5, 0.9692896008491516 ], [ 0.8267059922218323, 0, 0.030710380524396896 ], [ 0.20949219167232513, 0, 0.6246816515922546 ], [ 0.29050782322883606, 0.5, 0.37531834840774536 ], [ 0.1250779926776886, 0, 0.28748515248298645 ], [ 0.5, 0, 0 ], [ 0.47133952379226685, 0, 0.3423580825328827 ], [ 0.028660474345088005, 0.5, 0.6576418876647949 ], [ 0.3749220073223114, 0.5, 0.7125148773193359 ], [ 0.17329399287700653, 0, 0.9692896008491516 ], [ 0.3267059922218323, 0.5, 0.030710380524396896 ] ]
{ "a": 14.169367790222168, "b": 3.6312172412872314, "c": 8.841974258422852, "alpha": 90, "beta": 100.05615997314453, "gamma": 90 }
12
Eu2O3
hard_negative
false
null
0
0.011705
-3.433468
true
[ "oxide", "metallic" ]
null
mp-654801
[ "O", "Cu" ]
[ 29, 29, 8, 8, 8, 8 ]
6
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.40064749121665955, 0.5, 0.016240999102592468 ], [ 0.5993524789810181, 0.5, 0.9837589859962463 ], [ 0.9006475210189819, 0, 0.016240999102592468 ], [ 0.09935250133275986, 0, 0.9837589859962463 ] ]
{ "a": 11.237128257751465, "b": 2.7477519512176514, "c": 7.994718074798584, "alpha": 90, "beta": 134.6508331298828, "gamma": 90 }
12
CuO2
hard_negative
false
null
0.0728
0.309637
-0.400261
false
[ "oxide" ]
null
mp-655547
[ "O", "Pb" ]
[ 82, 82, 82, 82, 82, 82, 82, 82, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.75, 0.25, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.25, 0.75, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.25, 0.25, 0 ], [ 0.7503939867019653, 0, 0.10894100368022919 ], [ 0.49362999200820923, 0.253807008266449, 0.7451220154762268 ], [ 0.5063700079917908, 0.746192991733551, 0.2548780143260956 ], [ 0.24960599839687347, 0, 0.8910589814186096 ], [ 0.5063700079917908, 0.253807008266449, 0.2548780143260956 ], [ 0.49362999200820923, 0.746192991733551, 0.7451220154762268 ], [ 0.25039398670196533, 0.5, 0.10894100368022919 ], [ 0.9936299920082092, 0.753807008266449, 0.7451220154762268 ], [ 0.006370000075548887, 0.24619300663471222, 0.2548780143260956 ], [ 0.7496060132980347, 0.5, 0.8910589814186096 ], [ 0.006370000075548887, 0.753807008266449, 0.2548780143260956 ], [ 0.9936299920082092, 0.24619300663471222, 0.7451220154762268 ] ]
{ "a": 6.895209789276123, "b": 8.366122245788574, "c": 5.736082077026367, "alpha": 90, "beta": 91.2623291015625, "gamma": 90 }
12
Pb2O3
hard_negative
false
null
0
0.209385
-1.193395
true
[ "oxide", "metallic" ]
null
mp-662804
[ "Pd", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 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, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
124
2
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{ "a": 25.038833618164062, "b": 5.81138277053833, "c": 16.614654541015625, "alpha": 90, "beta": 90.83207702636719, "gamma": 90 }
12
Sm10Pd21
hard_negative
false
null
0
0
-0.875452
true
[ "metallic" ]
null
mp-676024
[ "Li", "Sb" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
74
2
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{ "a": 7.934292793273926, "b": 23.10691261291504, "c": 7.947721004486084, "alpha": 90, "beta": 108.83154296875, "gamma": 90 }
12
Li27Sb10
hard_negative
true
54
0
0.021027
-0.712865
true
[ "li", "metallic" ]
null
mp-676620
[ "Li", "As" ]
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74
2
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{ "a": 7.4411702156066895, "b": 21.660985946655273, "c": 7.44709587097168, "alpha": 90, "beta": 108.83058166503906, "gamma": 90 }
12
Li27As10
hard_negative
true
54
0
0.025484
-0.795233
true
[ "li", "metallic" ]
null
mp-679962
[ "Ti", "Se" ]
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88
2
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{ "a": 25.541946411132812, "b": 3.44064998626709, "c": 19.74118995666504, "alpha": 90, "beta": 122.22478485107422, "gamma": 90 }
12
Ti8Se3
hard_negative
false
null
0
0.005985
-0.803441
true
[ "metallic" ]
null
mp-680204
[ "O", "Si" ]
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132
2
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12
SiO2
general_inorganic
false
null
5.6096
0.013951
-3.258881
false
[ "oxide", "silicate" ]
null
mp-680850
[ "S", "Ti" ]
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88
2
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12
Ti8S3
hard_negative
false
null
0
0.007597
-1.01881
true
[ "sulfide", "metallic" ]
null
mp-684711
[ "S", "Zr" ]
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70
2
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{ "a": 61.198089599609375, "b": 3.568253993988037, "c": 6.369995594024658, "alpha": 90, "beta": 90.60179138183594, "gamma": 90 }
12
Zr3S4
hard_negative
false
null
0
0.683335
-1.177446
true
[ "sulfide", "metallic" ]
null
mp-684934
[ "O", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 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": 6.627409934997559, "b": 3.8552379608154297, "c": 15.728243827819824, "alpha": 90, "beta": 98.12020874023438, "gamma": 90 }
12
U5O11
hard_negative
false
null
0
0.123963
-3.612469
true
[ "oxide", "metallic" ]
null
mp-684969
[ "S", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
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{ "a": 6.4090166091918945, "b": 11.088375091552734, "c": 6.37924861907959, "alpha": 90, "beta": 109.55990600585938, "gamma": 90 }
12
Sc2S3
general_inorganic
false
null
0.928
0.00369
-2.167943
false
[ "sulfide" ]
null
mp-685047
[ "V", "Se" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 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, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
126
2
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{ "a": 24.8466854095459, "b": 3.4206700325012207, "c": 30.69989585876465, "alpha": 90, "beta": 103.67465209960938, "gamma": 90 }
12
V23Se40
hard_negative
false
null
0
0.03251
-0.869185
true
[ "metallic" ]
null
mp-690772
[ "S", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
26
2
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{ "a": 11.369508743286133, "b": 6.680018901824951, "c": 7.994868278503418, "alpha": 90, "beta": 133.78355407714844, "gamma": 90 }
12
V5S8
hard_negative
false
null
0
0.037621
-1.247409
true
[ "sulfide", "metallic" ]
null
mp-6950
[ "Sb", "Ba" ]
[ 56, 56, 56, 56, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
16
2
[ [ 0.8353374600410461, 0.5, 0.17595045268535614 ], [ 0.16466255486011505, 0.5, 0.8240495324134827 ], [ 0.33533746004104614, 0, 0.17595045268535614 ], [ 0.6646625399589539, 0, 0.8240495324134827 ], [ 0.13771092891693115, 0.7239131331443787, 0.30004626512527466 ], [ 0.8622890710830688, 0.7239131331443787, 0.6999537348747253 ], [ 0.48975294828414917, 0.5, 0.2758546769618988 ], [ 0.5102470517158508, 0.5, 0.7241453528404236 ], [ 0.13771092891693115, 0.27608683705329895, 0.30004626512527466 ], [ 0.8622890710830688, 0.27608683705329895, 0.6999537348747253 ], [ 0.6377109289169312, 0.22391314804553986, 0.30004626512527466 ], [ 0.36228907108306885, 0.22391314804553986, 0.6999537348747253 ], [ 0.9897529482841492, 0, 0.2758546769618988 ], [ 0.01024703960865736, 0, 0.7241453528404236 ], [ 0.6377109289169312, 0.7760868668556213, 0.30004626512527466 ], [ 0.36228907108306885, 0.7760868668556213, 0.6999537348747253 ] ]
{ "a": 10.951648712158203, "b": 8.668834686279297, "c": 6.576780319213867, "alpha": 90, "beta": 112.66423034667969, "gamma": 90 }
12
BaSb3
hard_negative
false
null
0
0.090126
-0.547406
true
[ "metallic" ]
null
mp-696673
[ "Cr", "Se" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
[ [ 0, 0.5, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0.75, 0.5 ], [ 0, 0.7687709927558899, 0.5 ], [ 0.5, 0.7312290072441101, 0.5 ], [ 0.7328190207481384, 0.5, 0.9891089797019958 ], [ 0.7671809792518616, 0, 0.010890999808907509 ], [ 0.5, 0, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0.2687709927558899, 0.5 ], [ 0, 0.2312290072441101, 0.5 ], [ 0.23281900584697723, 0, 0.9891089797019958 ], [ 0.26718100905418396, 0.5, 0.010890999808907509 ], [ 0.5490009784698486, 0.5, 0.33599400520324707 ], [ 0.9509990215301514, 0, 0.6640059947967529 ], [ 0.5360689759254456, 0, 0.33201101422309875 ], [ 0.9639310240745544, 0.5, 0.6679890155792236 ], [ 0.785350501537323, 0.25615450739860535, 0.8312749862670898 ], [ 0.714649498462677, 0.756154477596283, 0.16872499883174896 ], [ 0.785350501537323, 0.743845522403717, 0.8312749862670898 ], [ 0.714649498462677, 0.24384549260139465, 0.16872499883174896 ], [ 0.049001000821590424, 0, 0.33599400520324707 ], [ 0.450998991727829, 0.5, 0.6640059947967529 ], [ 0.03606899827718735, 0.5, 0.33201101422309875 ], [ 0.46393099427223206, 0, 0.6679890155792236 ], [ 0.285350501537323, 0.756154477596283, 0.8312749862670898 ], [ 0.214649498462677, 0.25615450739860535, 0.16872499883174896 ], [ 0.285350501537323, 0.24384549260139465, 0.8312749862670898 ], [ 0.214649498462677, 0.743845522403717, 0.16872499883174896 ] ]
{ "a": 12.0934419631958, "b": 7.521091938018799, "c": 8.796863555908203, "alpha": 90, "beta": 132.57676696777344, "gamma": 90 }
12
Cr7Se8
hard_negative
false
null
0
0.064717
-0.655663
true
[ "metallic" ]
null
mp-7048
[ "O", "Al" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.09047208726406097, 0, 0.7956463098526001 ], [ 0.40952789783477783, 0.5, 0.2043536901473999 ], [ 0.3419676423072815, 0, 0.682537853717804 ], [ 0.1580323725938797, 0.5, 0.31746211647987366 ], [ 0.5904721021652222, 0.5, 0.7956463098526001 ], [ 0.9095278978347778, 0, 0.2043536901473999 ], [ 0.8419676423072815, 0.5, 0.682537853717804 ], [ 0.6580323576927185, 0, 0.31746211647987366 ], [ 0.16067883372306824, 0, 0.10901395976543427 ], [ 0.33932116627693176, 0.5, 0.8909860253334045 ], [ 0.4952159523963928, 0, 0.25754621624946594 ], [ 0.004784040153026581, 0.5, 0.7424537539482117 ], [ 0.3265092670917511, 0.5, 0.43309488892555237 ], [ 0.1734907478094101, 0, 0.5669050812721252 ], [ 0.6606788635253906, 0.5, 0.10901395976543427 ], [ 0.8393211364746094, 0, 0.8909860253334045 ], [ 0.9952159523963928, 0.5, 0.25754621624946594 ], [ 0.5047840476036072, 0, 0.7424537539482117 ], [ 0.8265092372894287, 0, 0.43309488892555237 ], [ 0.6734907627105713, 0.5, 0.5669050812721252 ] ]
{ "a": 11.792803764343262, "b": 2.9074771404266357, "c": 5.6151556968688965, "alpha": 90, "beta": 104.06324768066406, "gamma": 90 }
12
Al2O3
general_inorganic
false
null
4.4553
0.01716
-3.409391
false
[ "oxide" ]
null
mp-714883
[ "O", "Mo" ]
[ 42, 42, 8, 8, 8, 8 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.7353900074958801, 0, 0.20977899432182312 ], [ 0.2646099925041199, 0, 0.7902209758758545 ], [ 0.23538999259471893, 0.5, 0.20977899432182312 ], [ 0.7646099925041199, 0.5, 0.7902209758758545 ] ]
{ "a": 5.693404197692871, "b": 3.1248979568481445, "c": 5.072248935699463, "alpha": 90, "beta": 112.77714538574219, "gamma": 90 }
12
MoO2
general_inorganic
false
null
0.9817
0.209948
-1.811608
false
[ "oxide" ]
null
mp-714944
[ "O", "V" ]
[ 23, 23, 8, 8, 8, 8 ]
6
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.2616710066795349, 0, 0.7989199757575989 ], [ 0.7383289933204651, 0, 0.20107999444007874 ], [ 0.7616710066795349, 0.5, 0.7989199757575989 ], [ 0.2383289933204651, 0.5, 0.20107999444007874 ] ]
{ "a": 5.0241498947143555, "b": 3.0671939849853516, "c": 5.048022747039795, "alpha": 90, "beta": 107.9162826538086, "gamma": 90 }
12
VO2
general_inorganic
false
null
1.0677
0.180323
-2.342145
false
[ "oxide" ]
null
mp-715614
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.250916987657547, 0.5, 0.5054879784584045 ], [ 0.2490829974412918, 0, 0.49451199173927307 ], [ 0, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0.7505429983139038, 0.5 ], [ 0, 0.2494570016860962, 0.5 ], [ 0.7509170174598694, 0, 0.5054879784584045 ], [ 0.7490829825401306, 0.5, 0.49451199173927307 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0.2505429983139038, 0.5 ], [ 0.5, 0.7494570016860962, 0.5 ], [ 0.3964790105819702, 0, 0.29283401370048523 ], [ 0.3907710015773773, 0.7489669919013977, 0.7613030076026917 ], [ 0.3907710015773773, 0.2510330080986023, 0.7613030076026917 ], [ 0.3966200053691864, 0.5, 0.29303500056266785 ], [ 0.10352099686861038, 0.5, 0.7071660161018372 ], [ 0.1033800020813942, 0, 0.7069650292396545 ], [ 0.10922899842262268, 0.2489670068025589, 0.23869700729846954 ], [ 0.10922899842262268, 0.7510330080986023, 0.23869700729846954 ], [ 0.8964790105819702, 0.5, 0.29283401370048523 ], [ 0.8907709717750549, 0.2489670068025589, 0.7613030076026917 ], [ 0.8907709717750549, 0.7510330080986023, 0.7613030076026917 ], [ 0.896619975566864, 0, 0.29303500056266785 ], [ 0.6035209894180298, 0, 0.7071660161018372 ], [ 0.603380024433136, 0.5, 0.7069650292396545 ], [ 0.6092290282249451, 0.7489669919013977, 0.23869700729846954 ], [ 0.6092290282249451, 0.2510330080986023, 0.23869700729846954 ] ]
{ "a": 10.428332328796387, "b": 5.968341827392578, "c": 5.049539089202881, "alpha": 90, "beta": 104.99092102050781, "gamma": 90 }
12
Fe3O4
hard_negative
false
null
0
0.465722
-1.17692
true
[ "oxide", "metallic" ]
null
mp-720166
[ "O", "V" ]
[ 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
14
2
[ [ 0.8602839708328247, 0, 0.6266710162162781 ], [ 0.6397160291671753, 0.5, 0.3733290135860443 ], [ 0.3602840006351471, 0.5, 0.6266710162162781 ], [ 0.1397159993648529, 0, 0.3733290135860443 ], [ 0, 0, 0.5 ], [ 0.8877869844436646, 0.5, 0.831794023513794 ], [ 0.6122130155563354, 0, 0.16820600628852844 ], [ 0.69405597448349, 0, 0.630486011505127 ], [ 0.80594402551651, 0.5, 0.36951398849487305 ], [ 0.5, 0.5, 0.5 ], [ 0.38778701424598694, 0, 0.831794023513794 ], [ 0.11221300065517426, 0.5, 0.16820600628852844 ], [ 0.19405600428581238, 0.5, 0.630486011505127 ], [ 0.3059439957141876, 0, 0.36951398849487305 ] ]
{ "a": 11.422357559204102, "b": 2.8879520893096924, "c": 5.362754821777344, "alpha": 90, "beta": 97.32965850830078, "gamma": 90 }
12
V2O5
general_inorganic
false
null
1.3794
0.127544
-2.161478
false
[ "oxide" ]
null
mp-726184
[ "S", "Pb" ]
[ 82, 82, 82, 82, 16, 16, 16, 16 ]
8
2
[ [ 0.767573356628418, 0, 0.08622603118419647 ], [ 0.23242662847042084, 0, 0.9137739539146423 ], [ 0.26757335662841797, 0.5, 0.08622603118419647 ], [ 0.732426643371582, 0.5, 0.9137739539146423 ], [ 0.2660050690174103, 0, 0.07484348863363266 ], [ 0.7339949011802673, 0, 0.9251565337181091 ], [ 0.7660050988197327, 0.5, 0.07484348863363266 ], [ 0.23399491608142853, 0.5, 0.9251565337181091 ] ]
{ "a": 5.970255374908447, "b": 5.969428062438965, "c": 16.56598472595215, "alpha": 90, "beta": 94.38465118408203, "gamma": 90 }
12
PbS
general_inorganic
false
null
1.7194
0.058973
-0.725077
false
[ "sulfide" ]
null
mp-7281
[ "Ni", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 28, 28, 28, 28, 28, 28, 28, 28 ]
20
2
[ [ 0.35529693961143494, 0.5, 0.6362019777297974 ], [ 0.14470307528972626, 0, 0.36379802227020264 ], [ 0.4028356075286865, 0, 0.32597827911376953 ], [ 0.09716439247131348, 0.5, 0.6740217208862305 ], [ 0.13121940195560455, 0, 0.9981313347816467 ], [ 0.36878061294555664, 0.5, 0.0018686499679461122 ], [ 0.8552969098091125, 0, 0.6362019777297974 ], [ 0.6447030901908875, 0.5, 0.36379802227020264 ], [ 0.9028356075286865, 0.5, 0.32597827911376953 ], [ 0.5971643924713135, 0, 0.6740217208862305 ], [ 0.6312193870544434, 0.5, 0.9981313347816467 ], [ 0.8687806129455566, 0, 0.0018686499679461122 ], [ 0.24332398176193237, 0.5, 0.22500717639923096 ], [ 0.2566760182380676, 0, 0.774992823600769 ], [ 0.03462078049778938, 0.5, 0.143339604139328 ], [ 0.4653792083263397, 0, 0.8566603660583496 ], [ 0.7433239817619324, 0, 0.22500717639923096 ], [ 0.7566760182380676, 0.5, 0.774992823600769 ], [ 0.5346207618713379, 0, 0.143339604139328 ], [ 0.9653792381286621, 0.5, 0.8566603660583496 ] ]
{ "a": 13.197644233703613, "b": 3.6390016078948975, "c": 9.53261947631836, "alpha": 90, "beta": 104.99129486083984, "gamma": 90 }
12
Dy3Ni2
hard_negative
false
null
0
0
-0.35884
true
[ "metallic" ]
null
mp-7291
[ "P", "Cr" ]
[ 24, 24, 24, 24, 15, 15, 15, 15, 15, 15, 15, 15 ]
12
2
[ [ 0.8420924544334412, 0, 0.2951609492301941 ], [ 0.15790753066539764, 0, 0.7048390507698059 ], [ 0.34209248423576355, 0.5, 0.2951609492301941 ], [ 0.6579075455665588, 0.5, 0.7048390507698059 ], [ 0.6445000767707825, 0.5, 0.028916239738464355 ], [ 0.3554999530315399, 0.5, 0.9710837602615356 ], [ 0.8986493349075317, 0.5, 0.5962616205215454 ], [ 0.10135065019130707, 0.5, 0.403738409280777 ], [ 0.14450004696846008, 0, 0.028916239738464355 ], [ 0.8554999232292175, 0, 0.9710837602615356 ], [ 0.3986493647098541, 0, 0.5962616205215454 ], [ 0.6013506650924683, 0, 0.403738409280777 ] ]
{ "a": 8.124361038208008, "b": 3.005478858947754, "c": 7.051204204559326, "alpha": 90, "beta": 119.42727661132812, "gamma": 90 }
12
CrP2
hard_negative
false
null
0
0.001483
-0.326076
true
[ "metallic" ]
null
mp-731864
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 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, 8, 8, 8, 8 ]
76
2
[ [ 0.21812249720096588, 0.6991764903068542, 0.8477590084075928 ], [ 0.21812249720096588, 0.30082350969314575, 0.8477590084075928 ], [ 0.2818774878978729, 0.8008235096931458, 0.15224100649356842 ], [ 0.2818774878978729, 0.19917650520801544, 0.15224100649356842 ], [ 0.20865249633789062, 0.7123944759368896, 0.3554050028324127 ], [ 0.20865249633789062, 0.28760549426078796, 0.3554050028324127 ], [ 0.2913475036621094, 0.7876055240631104, 0.6445950269699097 ], [ 0.2913475036621094, 0.21239450573921204, 0.6445950269699097 ], [ 0.13276000320911407, 0, 0.7172920107841492 ], [ 0.3672400116920471, 0.5, 0.28270798921585083 ], [ 0.1239510029554367, 0, 0.39243799448013306 ], [ 0.3760490119457245, 0.5, 0.6075620055198669 ], [ 0.7181224822998047, 0.19917650520801544, 0.8477590084075928 ], [ 0.7181224822998047, 0.8008235096931458, 0.8477590084075928 ], [ 0.7818775177001953, 0.30082350969314575, 0.15224100649356842 ], [ 0.7818775177001953, 0.6991764903068542, 0.15224100649356842 ], [ 0.7086524963378906, 0.21239450573921204, 0.3554050028324127 ], [ 0.7086524963378906, 0.7876055240631104, 0.3554050028324127 ], [ 0.7913475036621094, 0.28760549426078796, 0.6445950269699097 ], [ 0.7913475036621094, 0.7123944759368896, 0.6445950269699097 ], [ 0.6327599883079529, 0.5, 0.7172920107841492 ], [ 0.8672400116920471, 0, 0.28270798921585083 ], [ 0.6239510178565979, 0.5, 0.39243799448013306 ], [ 0.8760489821434021, 0, 0.6075620055198669 ], [ 0.166035994887352, 0.8245900273323059, 0.7840949892997742 ], [ 0.166035994887352, 0.17541000247001648, 0.7840949892997742 ], [ 0.3339639902114868, 0.6754099726676941, 0.21590499579906464 ], [ 0.3339639902114868, 0.3245899975299835, 0.21590499579906464 ], [ 0.15273700654506683, 0.8214489817619324, 0.34991198778152466 ], [ 0.15273700654506683, 0.17855100333690643, 0.34991198778152466 ], [ 0.34726300835609436, 0.6785510182380676, 0.6500880122184753 ], [ 0.34726300835609436, 0.32144901156425476, 0.6500880122184753 ], [ 0.2630704939365387, 0.7112424969673157, 0.7592679858207703 ], [ 0.2630704939365387, 0.2887575030326843, 0.7592679858207703 ], [ 0.2369295060634613, 0.7887575030326843, 0.24073199927806854 ], [ 0.2369295060634613, 0.21124249696731567, 0.24073199927806854 ], [ 0.1264130026102066, 0, 0.5539829730987549 ], [ 0.3735870122909546, 0.5, 0.44601699709892273 ], [ 0.19670699536800385, 0.5, 0.3330709934234619 ], [ 0.30329298973083496, 0, 0.6669290065765381 ], [ 0.19363300502300262, 0.5, 0.8462939858436584 ], [ 0.30636700987815857, 0, 0.15370599925518036 ], [ 0.25, 0.75, 0 ], [ 0.25, 0.25, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.25, 0.5 ], [ 0.07343800365924835, 0, 0.7588319778442383 ], [ 0.42656201124191284, 0.5, 0.24116800725460052 ], [ 0.05854300037026405, 0, 0.31461301445961 ], [ 0.44145700335502625, 0.5, 0.6853870153427124 ], [ 0.6660360097885132, 0.3245899975299835, 0.7840949892997742 ], [ 0.6660360097885132, 0.6754099726676941, 0.7840949892997742 ], [ 0.8339639902114868, 0.17541000247001648, 0.21590499579906464 ], [ 0.8339639902114868, 0.8245900273323059, 0.21590499579906464 ], [ 0.652737021446228, 0.32144901156425476, 0.34991198778152466 ], [ 0.652737021446228, 0.6785510182380676, 0.34991198778152466 ], [ 0.847262978553772, 0.17855100333690643, 0.6500880122184753 ], [ 0.847262978553772, 0.8214489817619324, 0.6500880122184753 ], [ 0.7630705237388611, 0.21124249696731567, 0.7592679858207703 ], [ 0.7630705237388611, 0.7887575030326843, 0.7592679858207703 ], [ 0.7369294762611389, 0.2887575030326843, 0.24073199927806854 ], [ 0.7369294762611389, 0.7112424969673157, 0.24073199927806854 ], [ 0.6264129877090454, 0.5, 0.5539829730987549 ], [ 0.8735870122909546, 0, 0.44601699709892273 ], [ 0.696707010269165, 0, 0.3330709934234619 ], [ 0.803292989730835, 0.5, 0.6669290065765381 ], [ 0.6936330199241638, 0, 0.8462939858436584 ], [ 0.8063669800758362, 0.5, 0.15370599925518036 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0.75, 0.5 ], [ 0.5734379887580872, 0.5, 0.7588319778442383 ], [ 0.9265620112419128, 0, 0.24116800725460052 ], [ 0.5585430264472961, 0.5, 0.31461301445961 ], [ 0.9414569735527039, 0, 0.6853870153427124 ] ]
{ "a": 25.307397842407227, "b": 7.530362129211426, "c": 10.232698440551758, "alpha": 90, "beta": 104.17618560791016, "gamma": 90 }
12
Si6O13
hard_negative
false
null
0.0088
0.199692
-2.900885
false
[ "oxide", "silicate" ]
null
mp-753593
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 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 ]
46
2
[ [ 0.8308700323104858, 0, 0.4599984288215637 ], [ 0.05053161829710007, 0.5, 0.3741569221019745 ], [ 0.9494683742523193, 0.5, 0.6258431077003479 ], [ 0.16912993788719177, 0, 0.5400015711784363 ], [ 0.8834207057952881, 0.5, 0.8440654873847961 ], [ 0.06321465224027634, 0, 0.7685706615447998 ], [ 0.8073104023933411, 0.5, 0.07103627175092697 ], [ 0.19268959760665894, 0.5, 0.9289637207984924 ], [ 0.9367853403091431, 0, 0.23142936825752258 ], [ 0.11657930165529251, 0.5, 0.15593452751636505 ], [ 0.3308700621128082, 0.5, 0.4599984288215637 ], [ 0.5505316257476807, 0, 0.3741569221019745 ], [ 0.44946837425231934, 0, 0.6258431077003479 ], [ 0.6691299676895142, 0.5, 0.5400015711784363 ], [ 0.3834207057952881, 0, 0.8440654873847961 ], [ 0.5632146596908569, 0.5, 0.7685706615447998 ], [ 0.30731040239334106, 0, 0.07103627175092697 ], [ 0.6926895976066589, 0, 0.9289637207984924 ], [ 0.43678534030914307, 0.5, 0.23142936825752258 ], [ 0.6165792942047119, 0, 0.15593452751636505 ], [ 0.03760373964905739, 0, 0.3896121680736542 ], [ 0.739291250705719, 0, 0.30380478501319885 ], [ 0.8584321141242981, 0.5, 0.45955801010131836 ], [ 0.9623962640762329, 0, 0.6103878617286682 ], [ 0.1415678709745407, 0.5, 0.5404419898986816 ], [ 0.760708749294281, 0.5, 0.6961952447891235 ], [ 0.8794320821762085, 0, 0.8482042551040649 ], [ 0.08085159957408905, 0.5, 0.7735459208488464 ], [ 0.8142598271369934, 0, 0.07987786829471588 ], [ 0, 0.5, 0 ], [ 0.18574020266532898, 0, 0.9201221466064453 ], [ 0.9191483855247498, 0.5, 0.22645406424999237 ], [ 0.12056790292263031, 0, 0.15179575979709625 ], [ 0.5376037359237671, 0.5, 0.3896121680736542 ], [ 0.2392912209033966, 0.5, 0.30380478501319885 ], [ 0.3584321439266205, 0, 0.45955801010131836 ], [ 0.4623962640762329, 0.5, 0.6103878617286682 ], [ 0.6415678858757019, 0, 0.5404419898986816 ], [ 0.2607087790966034, 0, 0.6961952447891235 ], [ 0.3794320821762085, 0.5, 0.8482042551040649 ], [ 0.5808516144752502, 0, 0.7735459208488464 ], [ 0.314259797334671, 0.5, 0.07987786829471588 ], [ 0.5, 0, 0 ], [ 0.6857401728630066, 0.5, 0.9201221466064453 ], [ 0.41914838552474976, 0, 0.22645406424999237 ], [ 0.6205679178237915, 0.5, 0.15179575979709625 ] ]
{ "a": 9.274138450622559, "b": 4.130304336547852, "c": 12.073163986206055, "alpha": 90, "beta": 94.30882263183594, "gamma": 90 }
12
Ti10O13
hard_negative
false
null
0
0.028243
-3.137637
true
[ "oxide", "metallic" ]
null
mp-754698
[ "O", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.41069257259368896, 0.5, 0.844028651714325 ], [ 0.306975781917572, 0.5, 0.23400725424289703 ], [ 0.19302420318126678, 0, 0.7659927606582642 ], [ 0.08930741995573044, 0, 0.15597136318683624 ], [ 0.910692572593689, 0, 0.844028651714325 ], [ 0.806975781917572, 0, 0.23400725424289703 ], [ 0.693024218082428, 0.5, 0.7659927606582642 ], [ 0.589307427406311, 0.5, 0.15597136318683624 ], [ 0.43626728653907776, 0.5, 0.16677671670913696 ], [ 0.3607928156852722, 0, 0.8279134631156921 ], [ 0.3612533211708069, 0.5, 0.5143980979919434 ], [ 0.23505637049674988, 0.5, 0.8465339541435242 ], [ 0.2649436295032501, 0, 0.15346604585647583 ], [ 0.1387466937303543, 0, 0.48560193181037903 ], [ 0.13920718431472778, 0.5, 0.17208653688430786 ], [ 0.06373269855976105, 0, 0.833223283290863 ], [ 0.9362673163414001, 0, 0.16677671670913696 ], [ 0.8607928156852722, 0.5, 0.8279134631156921 ], [ 0.8612533211708069, 0, 0.5143980979919434 ], [ 0.7350563406944275, 0, 0.8465339541435242 ], [ 0.7649436593055725, 0.5, 0.15346604585647583 ], [ 0.6387466788291931, 0.5, 0.48560193181037903 ], [ 0.6392071843147278, 0, 0.17208653688430786 ], [ 0.5637326836585999, 0.5, 0.833223283290863 ] ]
{ "a": 13.328125953674316, "b": 3.8989248275756836, "c": 6.897191047668457, "alpha": 90, "beta": 111.53752136230469, "gamma": 90 }
12
NbO2
hard_negative
false
null
0
0.052645
-2.844983
true
[ "oxide", "metallic" ]
null
mp-754800
[ "O", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0, 0, 0 ], [ 0.873769998550415, 0.5, 0.1326719969511032 ], [ 0.7428100109100342, 0, 0.2512980103492737 ], [ 0, 0.5, 0.5 ], [ 0.7571899890899658, 0.5, 0.7487019896507263 ], [ 0.626230001449585, 0, 0.8673279881477356 ], [ 0.5, 0.5, 0 ], [ 0.37376999855041504, 0, 0.1326719969511032 ], [ 0.24280999600887299, 0.5, 0.2512980103492737 ], [ 0.5, 0, 0.5 ], [ 0.2571899890899658, 0, 0.7487019896507263 ], [ 0.12623000144958496, 0.5, 0.8673279881477356 ], [ 0.6895530223846436, 0.5, 0.04640699923038483 ], [ 0.5515270233154297, 0, 0.14848999679088593 ], [ 0.9424570202827454, 0, 0.2907170057296753 ], [ 0.8007850050926208, 0.5, 0.4014270007610321 ], [ 0.6992149949073792, 0, 0.5985730290412903 ], [ 0.5575429797172546, 0.5, 0.7092829942703247 ], [ 0.9484729766845703, 0.5, 0.8515099883079529 ], [ 0.8104469776153564, 0, 0.9535930156707764 ], [ 0.18955299258232117, 0, 0.04640699923038483 ], [ 0.0515270009636879, 0.5, 0.14848999679088593 ], [ 0.442456990480423, 0.5, 0.2907170057296753 ], [ 0.30078500509262085, 0, 0.4014270007610321 ], [ 0.19921499490737915, 0.5, 0.5985730290412903 ], [ 0.05754299834370613, 0, 0.7092829942703247 ], [ 0.4484730064868927, 0, 0.8515099883079529 ], [ 0.31044700741767883, 0.5, 0.9535930156707764 ] ]
{ "a": 19.257953643798828, "b": 2.902508020401001, "c": 5.0944671630859375, "alpha": 90, "beta": 92.14540100097656, "gamma": 90 }
12
Ni3O4
hard_negative
false
null
0
0.041207
-1.005543
true
[ "oxide", "metallic" ]
null
mp-754806
[ "O", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
22
2
[ [ 0.5, 0.5, 0 ], [ 0.5, 0.1604311168193817, 0 ], [ 0.5, 0.33255866169929504, 0.5 ], [ 0.5, 0.6674413681030273, 0.5 ], [ 0.5, 0.8395689129829407, 0 ], [ 0, 0, 0 ], [ 0, 0.6604310870170593, 0 ], [ 0, 0.8325586318969727, 0.5 ], [ 0, 0.16744135320186615, 0.5 ], [ 0, 0.3395688831806183, 0 ], [ 0.7249668836593628, 0.684093177318573, 0.23593422770500183 ], [ 0.25233328342437744, 0.5, 0.2268664538860321 ], [ 0.2249668538570404, 0.815906822681427, 0.23593422770500183 ], [ 0.7750331163406372, 0.815906822681427, 0.7640657424926758 ], [ 0.7476667165756226, 0.5, 0.7731335163116455 ], [ 0.2750331461429596, 0.684093177318573, 0.7640657424926758 ], [ 0.2249668538570404, 0.1840931624174118, 0.23593422770500183 ], [ 0.7523332834243774, 0, 0.2268664538860321 ], [ 0.7249668836593628, 0.315906822681427, 0.23593422770500183 ], [ 0.2750331461429596, 0.315906822681427, 0.7640657424926758 ], [ 0.24766673147678375, 0, 0.7731335163116455 ], [ 0.7750331163406372, 0.1840931624174118, 0.7640657424926758 ] ]
{ "a": 5.081765651702881, "b": 8.67464828491211, "c": 5.056003093719482, "alpha": 90, "beta": 110.63133239746094, "gamma": 90 }
12
Ni5O6
hard_negative
false
null
0
0.040715
-1.068339
true
[ "oxide", "metallic" ]
null
mp-755411
[ "O", "V" ]
[ 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 ]
36
2
[ [ 0.7380310297012329, 0.6826429963111877, 0.24886450171470642 ], [ 0.2619690001010895, 0.6826429963111877, 0.751135528087616 ], [ 0.7380310297012329, 0.31735700368881226, 0.24886450171470642 ], [ 0.2619690001010895, 0.31735700368881226, 0.751135528087616 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.23803099989891052, 0.18264299631118774, 0.24886450171470642 ], [ 0.7619689702987671, 0.18264299631118774, 0.751135528087616 ], [ 0.23803099989891052, 0.8173570036888123, 0.24886450171470642 ], [ 0.7619689702987671, 0.8173570036888123, 0.751135528087616 ], [ 0.5, 0.5, 0 ], [ 0.5, 0, 0.5 ], [ 0.38613200187683105, 0.5, 0.6950194835662842 ], [ 0.8837689757347107, 0.5, 0.21443550288677216 ], [ 0.11623100191354752, 0.5, 0.7855644822120667 ], [ 0.613867998123169, 0.5, 0.30498048663139343 ], [ 0.858166515827179, 0.1647695004940033, 0.0621584989130497 ], [ 0.8583400249481201, 0.6672220230102539, 0.5837655067443848 ], [ 0.858166515827179, 0.8352305293083191, 0.0621584989130497 ], [ 0.8583400249481201, 0.3327780067920685, 0.5837655067443848 ], [ 0.14166000485420227, 0.3327780067920685, 0.41623449325561523 ], [ 0.14183349907398224, 0.8352305293083191, 0.9378414750099182 ], [ 0.14166000485420227, 0.6672220230102539, 0.41623449325561523 ], [ 0.14183349907398224, 0.1647695004940033, 0.9378414750099182 ], [ 0.886132001876831, 0, 0.6950194835662842 ], [ 0.3837690055370331, 0, 0.21443550288677216 ], [ 0.6162310242652893, 0, 0.7855644822120667 ], [ 0.11386799812316895, 0, 0.30498048663139343 ], [ 0.35816648602485657, 0.6647694706916809, 0.0621584989130497 ], [ 0.35833999514579773, 0.16722199320793152, 0.5837655067443848 ], [ 0.35816648602485657, 0.3352304995059967, 0.0621584989130497 ], [ 0.35833999514579773, 0.8327779769897461, 0.5837655067443848 ], [ 0.6416599750518799, 0.8327779769897461, 0.41623449325561523 ], [ 0.641833484172821, 0.3352304995059967, 0.9378414750099182 ], [ 0.6416599750518799, 0.16722199320793152, 0.41623449325561523 ], [ 0.641833484172821, 0.6647694706916809, 0.9378414750099182 ] ]
{ "a": 9.13691234588623, "b": 8.33551025390625, "c": 5.654805660247803, "alpha": 90, "beta": 93.64385986328125, "gamma": 90 }
12
VO2
general_inorganic
false
null
0.2551
0.104686
-2.417783
false
[ "oxide" ]
null
mp-755769
[ "O", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.39897745847702026, 0.5, 0.7882500290870667 ], [ 0.30723488330841064, 0.5, 0.2120479792356491 ], [ 0.19276511669158936, 0, 0.7879520058631897 ], [ 0.10102252662181854, 0, 0.21174998581409454 ], [ 0.8989774584770203, 0, 0.7882500290870667 ], [ 0.8072348833084106, 0, 0.2120479792356491 ], [ 0.6927651166915894, 0.5, 0.7879520058631897 ], [ 0.6010225415229797, 0.5, 0.21174998581409454 ], [ 0.4410037398338318, 0.5, 0.12188958376646042 ], [ 0.35592177510261536, 0, 0.7907485365867615 ], [ 0.37017109990119934, 0.5, 0.4954538643360138 ], [ 0.23976127803325653, 0.5, 0.8540322184562683 ], [ 0.26023873686790466, 0, 0.1459677815437317 ], [ 0.12982890009880066, 0, 0.5045461654663086 ], [ 0.14407820999622345, 0.5, 0.20925143361091614 ], [ 0.05899626389145851, 0, 0.878110408782959 ], [ 0.9410037398338318, 0, 0.12188958376646042 ], [ 0.8559218049049377, 0.5, 0.7907485365867615 ], [ 0.8701711297035217, 0, 0.4954538643360138 ], [ 0.7397612929344177, 0, 0.8540322184562683 ], [ 0.7602387070655823, 0.5, 0.1459677815437317 ], [ 0.6298288702964783, 0.5, 0.5045461654663086 ], [ 0.6440781950950623, 0, 0.20925143361091614 ], [ 0.5589962601661682, 0.5, 0.878110408782959 ] ]
{ "a": 13.27001953125, "b": 3.985557794570923, "c": 7.056740760803223, "alpha": 90, "beta": 107.11190032958984, "gamma": 90 }
12
ZrO2
general_inorganic
false
null
4.1946
0.091112
-3.722506
false
[ "oxide" ]
null
mp-758601
[ "F", "Mn" ]
[ 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0.5, 0.16985799372196198, 0.5 ], [ 0.5, 0.8301420211791992, 0.5 ], [ 0, 0.6698579788208008, 0.5 ], [ 0, 0.33014199137687683, 0.5 ], [ 0.3360370099544525, 0.31352299451828003, 0.28445398807525635 ], [ 0.3360370099544525, 0.68647700548172, 0.28445398807525635 ], [ 0.37966999411582947, 0, 0.281809002161026 ], [ 0.6203299760818481, 0, 0.7181910276412964 ], [ 0.6639630198478699, 0.31352299451828003, 0.7155460119247437 ], [ 0.6639630198478699, 0.68647700548172, 0.7155460119247437 ], [ 0.8360369801521301, 0.81352299451828, 0.28445398807525635 ], [ 0.8360369801521301, 0.18647700548171997, 0.28445398807525635 ], [ 0.8796700239181519, 0.5, 0.281809002161026 ], [ 0.12032999843358994, 0.5, 0.7181910276412964 ], [ 0.16396300494670868, 0.81352299451828, 0.7155460119247437 ], [ 0.16396300494670868, 0.18647700548171997, 0.7155460119247437 ] ]
{ "a": 5.5873799324035645, "b": 8.870670318603516, "c": 4.771702766418457, "alpha": 90, "beta": 90.83250427246094, "gamma": 90 }
12
MnF3
general_inorganic
false
null
1.3373
0.091778
-2.673053
false
[ "halide" ]
null
mp-758933
[ "B", "O" ]
[ 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, 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, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
108
2
[ [ 0.8992019891738892, 0, 0.1225769966840744 ], [ 0.9996449947357178, 0, 0.6644570231437683 ], [ 0.25031548738479614, 0.2465914934873581, 0.16453400254249573 ], [ 0.16753250360488892, 0.1638225018978119, 0.3300429880619049 ], [ 0.916388988494873, 0.9167680144309998, 0.8310829997062683 ], [ 0.7797830104827881, 0.8818709850311279, 0.36115801334381104 ], [ 0.6660864949226379, 0.8330994844436646, 0.3313930034637451 ], [ 0.916388988494873, 0.08323200047016144, 0.8310829997062683 ], [ 0.7797830104827881, 0.11812900006771088, 0.36115801334381104 ], [ 0.6493690013885498, 0.7514070272445679, 0.6223549842834473 ], [ 0.46927401423454285, 0.6313959956169128, 0.1401280015707016 ], [ 0.7149965167045593, 0.8913894891738892, 0.6425099968910217 ], [ 0.5854169726371765, 0.9169690012931824, 0.1630290001630783 ], [ 0.25031548738479614, 0.7534084916114807, 0.16453400254249573 ], [ 0.4687125086784363, 0.8695265054702759, 0.14157499372959137 ], [ 0.7149965167045593, 0.10861050337553024, 0.6425099968910217 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12
B8O
general_inorganic
false
null
2.3536
0.025976
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false
[ "oxide" ]
null
mp-7598
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12
2
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12
NbAs2
hard_negative
false
null
0
0
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true
[ "metallic" ]
null
mp-773019
[ "O", "V" ]
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82
2
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12
V12O29
general_inorganic
false
null
0.5418
0.039494
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false
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null
mp-776603
[ "O", "Mn" ]
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94
2
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{ "a": 10.067647933959961, "b": 5.8171515464782715, "c": 19.369319915771484, "alpha": 90, "beta": 100.49076080322266, "gamma": 90 }
12
Mn15O32
hard_negative
false
null
0.0346
0.137691
-1.607282
false
[ "oxide" ]
null
mp-777698
[ "O", "V" ]
[ 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 ]
30
2
[ [ 0.46664199233055115, 0.5, 0.18448950350284576 ], [ 0.34936851263046265, 0, 0.5047734975814819 ], [ 0.3145520091056824, 0, 0.8677464723587036 ], [ 0.18544800579547882, 0.5, 0.132253497838974 ], [ 0.15063150227069855, 0.5, 0.49522650241851807 ], [ 0.033358000218868256, 0, 0.8155105113983154 ], [ 0.9666420221328735, 0, 0.18448950350284576 ], [ 0.8493685126304626, 0.5, 0.5047734975814819 ], [ 0.8145520091056824, 0.5, 0.8677464723587036 ], [ 0.6854479908943176, 0, 0.132253497838974 ], [ 0.6506314873695374, 0, 0.49522650241851807 ], [ 0.5333579778671265, 0.5, 0.8155105113983154 ], [ 0.4400945007801056, 0, 0.33140650391578674 ], [ 0.32499250769615173, 0.5, 0.036300498992204666 ], [ 0.3867270052433014, 0.5, 0.7085015177726746 ], [ 0.2744165062904358, 0.5, 0.37060749530792236 ], [ 0.2255834937095642, 0, 0.6293925046920776 ], [ 0.1132730022072792, 0, 0.2914985120296478 ], [ 0.17500750720500946, 0, 0.9636995196342468 ], [ 0.05990549921989441, 0.5, 0.6685935258865356 ], [ 0, 0.5, 0 ], [ 0.9400944709777832, 0.5, 0.33140650391578674 ], [ 0.8249924778938293, 0, 0.036300498992204666 ], [ 0.886726975440979, 0, 0.7085015177726746 ], [ 0.7744165062904358, 0, 0.37060749530792236 ], [ 0.7255834937095642, 0.5, 0.6293925046920776 ], [ 0.613273024559021, 0.5, 0.2914985120296478 ], [ 0.6750075221061707, 0.5, 0.9636995196342468 ], [ 0.5599055290222168, 0, 0.6685935258865356 ], [ 0.5, 0, 0 ] ]
{ "a": 13.619807243347168, "b": 3.0817630290985107, "c": 7.621469497680664, "alpha": 90, "beta": 98.84326934814453, "gamma": 90 }
12
V2O3
hard_negative
false
null
0
0.083403
-2.451144
true
[ "oxide", "metallic" ]
null
mp-7808
[ "P", "Ba" ]
[ 56, 56, 56, 56, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
16
2
[ [ 0.6738549470901489, 0.5, 0.31542423367500305 ], [ 0.3261450231075287, 0.5, 0.6845757961273193 ], [ 0.1738549768924713, 0, 0.31542423367500305 ], [ 0.8261450529098511, 0, 0.6845757961273193 ], [ 0.9095786213874817, 0.5, 0.023749690502882004 ], [ 0.09042137861251831, 0.5, 0.9762502908706665 ], [ 0.08241455256938934, 0.2692263424396515, 0.7083023190498352 ], [ 0.9175854325294495, 0.2692263424396515, 0.2916977107524872 ], [ 0.9175854325294495, 0.7307736277580261, 0.2916977107524872 ], [ 0.08241455256938934, 0.7307736277580261, 0.7083023190498352 ], [ 0.4095786213874817, 0, 0.023749690502882004 ], [ 0.5904213786125183, 0, 0.9762502908706665 ], [ 0.5824145674705505, 0.7692263722419739, 0.7083023190498352 ], [ 0.41758543252944946, 0.7692263722419739, 0.2916977107524872 ], [ 0.41758543252944946, 0.2307736575603485, 0.2916977107524872 ], [ 0.5824145674705505, 0.2307736575603485, 0.7083023190498352 ] ]
{ "a": 11.800054550170898, "b": 7.733858585357666, "c": 4.787662982940674, "alpha": 90, "beta": 112.48625946044922, "gamma": 90 }
12
BaP3
general_inorganic
false
null
0.5735
0
-0.664595
false
null
null
mp-826024
[ "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, 8, 8, 8, 8 ]
32
2
[ [ 0.575639009475708, 0.5, 0.13702400028705597 ], [ 0.924360990524292, 0, 0.8629760146141052 ], [ 0.7835670113563538, 0, 0.1386210024356842 ], [ 0.7164329886436462, 0.5, 0.8613790273666382 ], [ 0.07563900202512741, 0, 0.13702400028705597 ], [ 0.424360990524292, 0.5, 0.8629760146141052 ], [ 0.28356701135635376, 0.5, 0.1386210024356842 ], [ 0.21643300354480743, 0, 0.8613790273666382 ], [ 0.612060010433197, 0, 0.10860399901866913 ], [ 0.887939989566803, 0.5, 0.8913959860801697 ], [ 0.9261689782142639, 0, 0.08717299997806549 ], [ 0.5738310217857361, 0.5, 0.9128270149230957 ], [ 0.7457789778709412, 0.5, 0.10409300029277802 ], [ 0.7542210221290588, 0, 0.8959069848060608 ], [ 0.5738599896430969, 0.5, 0.2649869918823242 ], [ 0.9261400103569031, 0, 0.7350130081176758 ], [ 0.8032990097999573, 0, 0.2663629949092865 ], [ 0.6967009902000427, 0.5, 0.7336369752883911 ], [ 0.9479089975357056, 0.5, 0.5036180019378662 ], [ 0.5520910024642944, 0, 0.4963819980621338 ], [ 0.11206000298261642, 0.5, 0.10860399901866913 ], [ 0.387939989566803, 0, 0.8913959860801697 ], [ 0.4261690080165863, 0.5, 0.08717299997806549 ], [ 0.0738309994339943, 0, 0.9128270149230957 ], [ 0.24577899277210236, 0, 0.10409300029277802 ], [ 0.25422099232673645, 0.5, 0.8959069848060608 ], [ 0.07385999709367752, 0, 0.2649869918823242 ], [ 0.4261400103569031, 0.5, 0.7350130081176758 ], [ 0.3032990097999573, 0.5, 0.2663629949092865 ], [ 0.19670100510120392, 0, 0.7336369752883911 ], [ 0.44790899753570557, 0, 0.5036180019378662 ], [ 0.052090998739004135, 0.5, 0.4963819980621338 ] ]
{ "a": 11.753959655761719, "b": 3.664479970932007, "c": 12.477873802185059, "alpha": 90, "beta": 93.72517395019531, "gamma": 90 }
12
VO3
hard_negative
false
null
0.0785
0.339527
-1.663367
false
[ "oxide" ]
null
mp-850032
[ "S", "Fe" ]
[ 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 ]
28
2
[ [ 0.6366130113601685, 0.5, 0.17518000304698944 ], [ 0.6300150156021118, 0, 0.7629640102386475 ], [ 0.7524070143699646, 0.5, 0.29778799414634705 ], [ 0.7475929856300354, 0, 0.7022119760513306 ], [ 0.8699849843978882, 0.5, 0.23703600466251373 ], [ 0.8633869886398315, 0, 0.8248199820518494 ], [ 0.13661299645900726, 0, 0.17518000304698944 ], [ 0.13001500070095062, 0.5, 0.7629640102386475 ], [ 0.2524070143699646, 0, 0.29778799414634705 ], [ 0.2475930005311966, 0.5, 0.7022119760513306 ], [ 0.36998501420021057, 0, 0.23703600466251373 ], [ 0.36338698863983154, 0.5, 0.8248199820518494 ], [ 0.5728669762611389, 0.5, 0.8552709817886353 ], [ 0.5884850025177002, 0, 0.35718101263046265 ], [ 0.7984579801559448, 0.5, 0.933775007724762 ], [ 0.8144149780273438, 0, 0.4377039968967438 ], [ 0.6855850219726562, 0.5, 0.5622959733009338 ], [ 0.7015420198440552, 0, 0.06622499972581863 ], [ 0.9271330237388611, 0, 0.14472900331020355 ], [ 0.9115149974822998, 0.5, 0.6428189873695374 ], [ 0.0728669986128807, 0, 0.8552709817886353 ], [ 0.0884850025177002, 0.5, 0.35718101263046265 ], [ 0.2984580099582672, 0, 0.933775007724762 ], [ 0.31441500782966614, 0.5, 0.4377039968967438 ], [ 0.18558500707149506, 0, 0.5622959733009338 ], [ 0.20154200494289398, 0.5, 0.06622499972581863 ], [ 0.4271329939365387, 0.5, 0.14472900331020355 ], [ 0.4115149974822998, 0, 0.6428189873695374 ] ]
{ "a": 22.983882904052734, "b": 3.2980599403381348, "c": 5.486436367034912, "alpha": 90, "beta": 95.59944152832031, "gamma": 90 }
12
Fe3S4
hard_negative
false
null
0
0.176444
-0.619583
true
[ "sulfide", "metallic" ]
null
mp-863316
[ "O", "Fe" ]
[ 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
[ [ 0.1874990016222, 0, 0.28170299530029297 ], [ 0.3125010132789612, 0.5, 0.718297004699707 ], [ 0.6874989867210388, 0.5, 0.28170299530029297 ], [ 0.8125010132789612, 0, 0.718297004699707 ], [ 0.178739994764328, 0.5, 0.07666900008916855 ], [ 0.325204998254776, 0, 0.5149549841880798 ], [ 0.321260005235672, 0, 0.9233310222625732 ], [ 0.48165199160575867, 0.5, 0.8894230127334595 ], [ 0.018347999081015587, 0, 0.11057700216770172 ], [ 0.174795001745224, 0.5, 0.4850449860095978 ], [ 0.6787400245666504, 0, 0.07666900008916855 ], [ 0.8252050280570984, 0.5, 0.5149549841880798 ], [ 0.8212599754333496, 0.5, 0.9233310222625732 ], [ 0.981652021408081, 0, 0.8894230127334595 ], [ 0.518347978591919, 0.5, 0.11057700216770172 ], [ 0.6747949719429016, 0, 0.4850449860095978 ] ]
{ "a": 15.469513893127441, "b": 2.8569839000701904, "c": 5.963753700256348, "alpha": 90, "beta": 111.11563873291016, "gamma": 90 }
12
FeO3
general_inorganic
false
null
0.3051
0.540372
-0.52656
false
[ "oxide" ]
null
mp-9305
[ "Mn", "As" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
28
2
[ [ 0.7827640175819397, 0, 0.8340479731559753 ], [ 0.7172359824180603, 0.5, 0.16595199704170227 ], [ 0.6569420099258423, 0, 0.45023301243782043 ], [ 0.8430579900741577, 0.5, 0.549767017364502 ], [ 0.5678390264511108, 0, 0.7123640179634094 ], [ 0.9321609735488892, 0.5, 0.28763601183891296 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.2827639877796173, 0.5, 0.8340479731559753 ], [ 0.2172359973192215, 0, 0.16595199704170227 ], [ 0.1569419950246811, 0.5, 0.45023301243782043 ], [ 0.3430579900741577, 0, 0.549767017364502 ], [ 0.06783899664878845, 0.5, 0.7123640179634094 ], [ 0.43216100335121155, 0, 0.28763601183891296 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.9375190138816833, 0, 0.7267069816589355 ], [ 0.5624809861183167, 0.5, 0.27329298853874207 ], [ 0.8134790062904358, 0, 0.3465839922428131 ], [ 0.6865209937095642, 0.5, 0.6534159779548645 ], [ 0.6383529901504517, 0, 0.9792299866676331 ], [ 0.8616470098495483, 0.5, 0.0207700002938509 ], [ 0.43751901388168335, 0.5, 0.7267069816589355 ], [ 0.062481001019477844, 0, 0.27329298853874207 ], [ 0.3134790062904358, 0.5, 0.3465839922428131 ], [ 0.1865209937095642, 0, 0.6534159779548645 ], [ 0.13835300505161285, 0.5, 0.9792299866676331 ], [ 0.36164700984954834, 0, 0.0207700002938509 ] ]
{ "a": 13.00992202758789, "b": 3.534895896911621, "c": 9.399593353271484, "alpha": 90, "beta": 103.84735870361328, "gamma": 90 }
12
Mn4As3
hard_negative
false
null
0
0.054723
-0.17248
true
[ "metallic" ]
null
mp-9548
[ "Ge", "As" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
24
2
[ [ 0.7398170232772827, 0, 0.2908939719200134 ], [ 0.7601829767227173, 0.5, 0.7091060280799866 ], [ 0.6307582855224609, 0, 0.41916483640670776 ], [ 0.8692417144775391, 0.5, 0.5808351635932922 ], [ 0.5674835443496704, 0.5, 0.09058511257171631 ], [ 0.9325164556503296, 0, 0.9094148874282837 ], [ 0.23981700837612152, 0.5, 0.2908939719200134 ], [ 0.2601829767227173, 0, 0.7091060280799866 ], [ 0.13075830042362213, 0.5, 0.41916483640670776 ], [ 0.3692416846752167, 0, 0.5808351635932922 ], [ 0.0674835592508316, 0, 0.09058511257171631 ], [ 0.4325164258480072, 0.5, 0.9094148874282837 ], [ 0.8378462791442871, 0.5, 0.3224765956401825 ], [ 0.6621537208557129, 0, 0.6775234341621399 ], [ 0.5374407172203064, 0.5, 0.32561981678009033 ], [ 0.9625592827796936, 0, 0.6743801832199097 ], [ 0.653261125087738, 0, 0.046990685164928436 ], [ 0.846738874912262, 0.5, 0.953009307384491 ], [ 0.3378462493419647, 0, 0.3224765956401825 ], [ 0.16215373575687408, 0.5, 0.6775234341621399 ], [ 0.03744069114327431, 0, 0.32561981678009033 ], [ 0.462559312582016, 0.5, 0.6743801832199097 ], [ 0.15326115489006042, 0.5, 0.046990685164928436 ], [ 0.3467388451099396, 0, 0.953009307384491 ] ]
{ "a": 16.510663986206055, "b": 3.7876455783843994, "c": 9.823050498962402, "alpha": 90, "beta": 105.25959014892578, "gamma": 90 }
12
GeAs
general_inorganic
false
null
0.5113
0
-0.060295
false
null
null
mp-964
[ "S", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16 ]
14
2
[ [ 0, 0, 0 ], [ 0.736412525177002, 0, 0.7210296392440796 ], [ 0.763587474822998, 0.5, 0.2789703607559204 ], [ 0.5, 0.5, 0 ], [ 0.23641252517700195, 0.5, 0.7210296392440796 ], [ 0.26358747482299805, 0, 0.2789703607559204 ], [ 0.6267153024673462, 0.5, 0.45018529891967773 ], [ 0.6356900334358215, 0, 0.9823424220085144 ], [ 0.8643099665641785, 0.5, 0.017657555639743805 ], [ 0.8732846975326538, 0, 0.5498147010803223 ], [ 0.126715287566185, 0, 0.45018529891967773 ], [ 0.13569003343582153, 0.5, 0.9823424220085144 ], [ 0.36430996656417847, 0, 0.017657555639743805 ], [ 0.3732846975326538, 0.5, 0.5498147010803223 ] ]
{ "a": 12.801163673400879, "b": 3.4900612831115723, "c": 6.0733842849731445, "alpha": 90, "beta": 116.85777282714844, "gamma": 90 }
12
Cr3S4
hard_negative
false
null
0
0.000504
-0.94557
true
[ "sulfide", "metallic" ]
null
mp-971673
[ "S", "Bi" ]
[ 83, 83, 83, 83, 83, 83, 83, 83, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
24
2
[ [ 0.20029443502426147, 0.5, 0.09886500239372253 ], [ 0.6086682677268982, 0, 0.39381617307662964 ], [ 0.3913317620754242, 0, 0.6061838269233704 ], [ 0.7997055649757385, 0.5, 0.9011349678039551 ], [ 0.7002944350242615, 0, 0.09886500239372253 ], [ 0.1086682453751564, 0.5, 0.39381617307662964 ], [ 0.8913317322731018, 0.5, 0.6061838269233704 ], [ 0.2997055649757385, 0, 0.9011349678039551 ], [ 0.6580188274383545, 0, 0.8445308804512024 ], [ 0.2112313210964203, 0, 0.3498508036136627 ], [ 0.5777505040168762, 0.5, 0.5383874177932739 ], [ 0.7887687087059021, 0, 0.6501491665840149 ], [ 0.46442151069641113, 0.5, 0.05068574473261833 ], [ 0.4222494959831238, 0.5, 0.4616125524044037 ], [ 0.3419811427593231, 0, 0.1554691046476364 ], [ 0.5355784893035889, 0.5, 0.9493142366409302 ], [ 0.15801884233951569, 0.5, 0.8445308804512024 ], [ 0.7112312912940979, 0.5, 0.3498508036136627 ], [ 0.07775050401687622, 0, 0.5383874177932739 ], [ 0.2887686789035797, 0.5, 0.6501491665840149 ], [ 0.9644215106964111, 0, 0.05068574473261833 ], [ 0.9222494959831238, 0, 0.4616125524044037 ], [ 0.8419811725616455, 0.5, 0.1554691046476364 ], [ 0.03557848185300827, 0, 0.9493142366409302 ] ]
{ "a": 15.87100601196289, "b": 4.044107437133789, "c": 11.654600143432617, "alpha": 90, "beta": 127.11485290527344, "gamma": 90 }
12
BiS2
general_inorganic
false
null
1.0666
0.018466
-0.327047
false
[ "sulfide" ]
null
mp-975
[ "F", "S" ]
[ 16, 16, 16, 16, 16, 16, 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 ]
42
2
[ [ 0.8315287232398987, 0.5, 0.41385048627853394 ], [ 0.1684713065624237, 0.5, 0.5861495137214661 ], [ 0, 0, 0 ], [ 0.3315286934375763, 0, 0.41385048627853394 ], [ 0.6684712767601013, 0, 0.5861495137214661 ], [ 0.5, 0.5, 0 ], [ 0.10871295630931854, 0.3621094226837158, 0.4078122675418854 ], [ 0.5699940323829651, 0.5, 0.2858966588973999 ], [ 0.4300059378147125, 0.5, 0.7141033411026001 ], [ 0.06536085158586502, 0.8621284365653992, 0.8751986622810364 ], [ 0.9346391558647156, 0.8621284365653992, 0.12480136007070541 ], [ 0.9346391558647156, 0.13787154853343964, 0.12480136007070541 ], [ 0.06536085158586502, 0.13787154853343964, 0.8751986622810364 ], [ 0.8912870287895203, 0.3621094226837158, 0.5921877026557922 ], [ 0.8912870287895203, 0.6378905773162842, 0.5921877026557922 ], [ 0.24771763384342194, 0.5, 0.3635559380054474 ], [ 0.7522823810577393, 0.5, 0.636444091796875 ], [ 0.08920753002166748, 0.5, 0.8088294863700867 ], [ 0.9107924699783325, 0.5, 0.19117052853107452 ], [ 0.22819730639457703, 0.6379072070121765, 0.7646493315696716 ], [ 0.7718027234077454, 0.6379072070121765, 0.23535068333148956 ], [ 0.7718027234077454, 0.3620927929878235, 0.23535068333148956 ], [ 0.22819730639457703, 0.3620927929878235, 0.7646493315696716 ], [ 0.10871295630931854, 0.6378905773162842, 0.4078122675418854 ], [ 0.6087129712104797, 0.8621094226837158, 0.4078122675418854 ], [ 0.06999406218528748, 0, 0.2858966588973999 ], [ 0.9300059676170349, 0, 0.7141033411026001 ], [ 0.5653608441352844, 0.36212843656539917, 0.8751986622810364 ], [ 0.4346391558647156, 0.36212843656539917, 0.12480136007070541 ], [ 0.4346391558647156, 0.6378715634346008, 0.12480136007070541 ], [ 0.5653608441352844, 0.6378715634346008, 0.8751986622810364 ], [ 0.39128705859184265, 0.8621094226837158, 0.5921877026557922 ], [ 0.39128705859184265, 0.13789056241512299, 0.5921877026557922 ], [ 0.7477176189422607, 0, 0.3635559380054474 ], [ 0.25228235125541687, 0, 0.636444091796875 ], [ 0.5892075300216675, 0, 0.8088294863700867 ], [ 0.4107924699783325, 0, 0.19117052853107452 ], [ 0.7281972765922546, 0.1379072219133377, 0.7646493315696716 ], [ 0.271802693605423, 0.1379072219133377, 0.23535068333148956 ], [ 0.271802693605423, 0.8620927929878235, 0.23535068333148956 ], [ 0.7281972765922546, 0.8620927929878235, 0.7646493315696716 ], [ 0.6087129712104797, 0.13789056241512299, 0.4078122675418854 ] ]
{ "a": 13.67715835571289, "b": 8.092495918273926, "c": 4.711672782897949, "alpha": 90, "beta": 95.4134292602539, "gamma": 90 }
12
SF6
general_inorganic
false
null
5.9124
0
-1.853383
false
[ "sulfide", "halide" ]
null
mp-976262
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.6575217843055725, 0.5, 0.8491050004959106 ], [ 0, 0.5, 0 ], [ 0.8424782156944275, 0, 0.15089501440525055 ], [ 0.15752176940441132, 0, 0.8491050004959106 ], [ 0.5, 0, 0 ], [ 0.3424782156944275, 0.5, 0.15089501440525055 ], [ 0.6744227409362793, 0.5, 0.3131827116012573 ], [ 0, 0.5, 0.5 ], [ 0.8255772590637207, 0, 0.6868172883987427 ], [ 0.1744227558374405, 0, 0.3131827116012573 ], [ 0.5, 0, 0.5 ], [ 0.3255772292613983, 0.5, 0.6868172883987427 ] ]
{ "a": 10.809475898742676, "b": 3.339719772338867, "c": 7.156593322753906, "alpha": 90, "beta": 108.91368865966797, "gamma": 90 }
12
LiMg
hard_negative
true
6
0
0.011206
-0.041007
true
[ "li", "metallic" ]
null
mp-980663
[ "Mg", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 12, 12, 12, 12 ]
12
2
[ [ 0.6596308946609497, 0.5, 0.08213506639003754 ], [ 0.3403690755367279, 0.5, 0.9178649187088013 ], [ 0.010518712922930717, 0.5, 0.7248609662055969 ], [ 0.9894812703132629, 0.5, 0.27513906359672546 ], [ 0.1596309095621109, 0, 0.08213506639003754 ], [ 0.8403691053390503, 0, 0.9178649187088013 ], [ 0.5105187296867371, 0, 0.7248609662055969 ], [ 0.4894813001155853, 0, 0.27513906359672546 ], [ 0.18690508604049683, 0, 0.5847259759902954 ], [ 0.8130949139595032, 0, 0.4152739942073822 ], [ 0.6869050860404968, 0.5, 0.5847259759902954 ], [ 0.3130949139595032, 0.5, 0.4152739942073822 ] ]
{ "a": 11.554132461547852, "b": 3.486837387084961, "c": 8.91623592376709, "alpha": 90, "beta": 112.22832489013672, "gamma": 90 }
12
Yb2Mg
hard_negative
false
null
0
0.043397
-0.018553
true
[ "metallic" ]
null
mp-981252
[ "Mg", "Y" ]
[ 39, 39, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.32400834560394287, 0.5, 0.6710352897644043 ], [ 0.17253991961479187, 0, 0.8461312651634216 ], [ 0, 0.5, 0 ], [ 0.32746008038520813, 0.5, 0.15386871993541718 ], [ 0.17599165439605713, 0, 0.3289647400379181 ], [ 0.8240083456039429, 0, 0.6710352897644043 ], [ 0.6725399494171143, 0.5, 0.8461312651634216 ], [ 0.5, 0, 0 ], [ 0.8274600505828857, 0, 0.15386871993541718 ], [ 0.6759916543960571, 0.5, 0.3289647400379181 ] ]
{ "a": 11.904950141906738, "b": 3.677795171737671, "c": 7.033462047576904, "alpha": 90, "beta": 107.87029266357422, "gamma": 90 }
12
YMg5
hard_negative
false
null
0
0.052543
0.014211
true
[ "metallic" ]
null
mp-9907
[ "As", "Sr" ]
[ 38, 38, 38, 38, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
16
2
[ [ 0.16393491625785828, 0.5, 0.33489546179771423 ], [ 0.8360651135444641, 0.5, 0.6651045680046082 ], [ 0.6639348864555359, 0, 0.33489546179771423 ], [ 0.3360650837421417, 0, 0.6651045680046082 ], [ 0.13885334134101868, 0.7333171963691711, 0.8070357441902161 ], [ 0.8611466288566589, 0.7333171963691711, 0.19296425580978394 ], [ 0.49743446707725525, 0.5, 0.7888646721839905 ], [ 0.5025655627250671, 0.5, 0.21113531291484833 ], [ 0.13885334134101868, 0.26668277382850647, 0.8070357441902161 ], [ 0.8611466288566589, 0.26668277382850647, 0.19296425580978394 ], [ 0.6388533711433411, 0.23331722617149353, 0.8070357441902161 ], [ 0.3611466586589813, 0.23331722617149353, 0.19296425580978394 ], [ 0.9974344372749329, 0, 0.7888646721839905 ], [ 0.0025655399076640606, 0, 0.21113531291484833 ], [ 0.6388533711433411, 0.7666828036308289, 0.8070357441902161 ], [ 0.3611466586589813, 0.7666828036308289, 0.19296425580978394 ] ]
{ "a": 9.67680835723877, "b": 7.718961715698242, "c": 5.9302144050598145, "alpha": 90, "beta": 112.8096694946289, "gamma": 90 }
12
SrAs3
hard_negative
false
null
0
0
-0.720469
true
[ "metallic" ]
null
mp-9923
[ "P", "V" ]
[ 23, 23, 23, 23, 15, 15, 15, 15, 15, 15, 15, 15 ]
12
2
[ [ 0.8434613347053528, 0, 0.30163294076919556 ], [ 0.15653863549232483, 0, 0.6983670592308044 ], [ 0.34346136450767517, 0.5, 0.30163294076919556 ], [ 0.6565386652946472, 0.5, 0.6983670592308044 ], [ 0.6422851085662842, 0.5, 0.030288200825452805 ], [ 0.3577148914337158, 0.5, 0.9697117805480957 ], [ 0.8994804620742798, 0.5, 0.5969521403312683 ], [ 0.10051951557397842, 0.5, 0.4030478596687317 ], [ 0.14228510856628418, 0, 0.030288200825452805 ], [ 0.8577148914337158, 0, 0.9697117805480957 ], [ 0.3994804918766022, 0, 0.5969521403312683 ], [ 0.6005195379257202, 0, 0.4030478596687317 ] ]
{ "a": 8.410669326782227, "b": 3.1149048805236816, "c": 7.155318260192871, "alpha": 90, "beta": 119.24739837646484, "gamma": 90 }
12
VP2
hard_negative
false
null
0
0
-0.632633
true
[ "metallic" ]
null
mp-998914
[ "O", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 8, 8, 8, 8 ]
12
2
[ [ 0.6157175302505493, 0.5, 0.3301258981227875 ], [ 0.7966220378875732, 0.5, 0.8956599831581116 ], [ 0.7033779621124268, 0, 0.10434003919363022 ], [ 0.8842824697494507, 0, 0.6698740720748901 ], [ 0.11571753770112991, 0, 0.3301258981227875 ], [ 0.29662200808525085, 0, 0.8956599831581116 ], [ 0.20337797701358795, 0.5, 0.10434003919363022 ], [ 0.3842824697494507, 0.5, 0.6698740720748901 ], [ 0.09204939752817154, 0.5, 0.7875365614891052 ], [ 0.40795060992240906, 0, 0.21246342360973358 ], [ 0.5920494198799133, 0, 0.7875365614891052 ], [ 0.9079505801200867, 0.5, 0.21246342360973358 ] ]
{ "a": 7.366735458374023, "b": 4.262176990509033, "c": 9.626484870910645, "alpha": 90, "beta": 105.5997085571289, "gamma": 90 }
12
K2O
general_inorganic
false
null
0.8801
0.04115
-1.192728
false
[ "oxide" ]
null
mp-10004
[ "P", "Mo" ]
[ 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 15, 15, 15, 15, 15, 15, 15, 15 ]
32
2
[ [ 0.2992202937602997, 0.7007797360420227, 0.23282837867736816 ], [ 0.20077970623970032, 0.20077970623970032, 0.26717162132263184 ], [ 0.2992202937602997, 0.2992202937602997, 0.7671716213226318 ], [ 0.20077970623970032, 0.7992202639579773, 0.7328283786773682 ], [ 0.5, 0.8550446629524231, 0.5 ], [ 0.3550446331501007, 0, 0 ], [ 0.6449553370475769, 0, 0 ], [ 0.5, 0.1449553668498993, 0.5 ], [ 0.09247472137212753, 0.9075253009796143, 0.2338208109140396 ], [ 0.40752527117729187, 0.40752527117729187, 0.2661791741847992 ], [ 0.09247472137212753, 0.09247472137212753, 0.7661792039871216 ], [ 0.40752527117729187, 0.5924746990203857, 0.7338207960128784 ], [ 0.7992202639579773, 0.20077970623970032, 0.7328283786773682 ], [ 0.7007797360420227, 0.7007797360420227, 0.7671716213226318 ], [ 0.7992202639579773, 0.7992202639579773, 0.26717162132263184 ], [ 0.7007797360420227, 0.2992202937602997, 0.23282837867736816 ], [ 0, 0.3550446331501007, 0 ], [ 0.8550446629524231, 0.5, 0.5 ], [ 0.1449553668498993, 0.5, 0.5 ], [ 0, 0.6449553370475769, 0 ], [ 0.5924746990203857, 0.40752527117729187, 0.7338207960128784 ], [ 0.9075253009796143, 0.9075253009796143, 0.7661792039871216 ], [ 0.5924746990203857, 0.5924746990203857, 0.2661791741847992 ], [ 0.9075253009796143, 0.09247472137212753, 0.2338208109140396 ], [ 0.5, 0.20840488374233246, 0 ], [ 0.7084048986434937, 0, 0.5 ], [ 0.29159510135650635, 0, 0.5 ], [ 0.5, 0.7915951013565063, 0 ], [ 0, 0.7084048986434937, 0.5 ], [ 0.20840488374233246, 0.5, 0 ], [ 0.7915951013565063, 0.5, 0 ], [ 0, 0.29159510135650635, 0.5 ] ]
{ "a": 9.804807662963867, "b": 9.804807662963867, "c": 4.817251682281494, "alpha": 90, "beta": 90, "gamma": 90 }
121
Mo3P
hard_negative
false
null
0
0
-0.348592
true
[ "metallic" ]
null
mp-1080256
[ "Se", "Ce" ]
[ 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 ]
48
2
[ [ 0.7041566967964172, 0.9373989105224609, 0.18221323192119598 ], [ 0.29584333300590515, 0.06260109692811966, 0.18221323192119598 ], [ 0.7958433032035828, 0.43739891052246094, 0.3177867829799652 ], [ 0.20415668189525604, 0.5626010894775391, 0.3177867829799652 ], [ 0.43739891052246094, 0.7958433032035828, 0.3177867829799652 ], [ 0.5626010894775391, 0.20415668189525604, 0.3177867829799652 ], [ 0.06260109692811966, 0.29584333300590515, 0.18221323192119598 ], [ 0.9373989105224609, 0.7041566967964172, 0.18221323192119598 ], [ 0.20415668189525604, 0.43739891052246094, 0.6822132468223572 ], [ 0.7958433032035828, 0.5626010894775391, 0.6822132468223572 ], [ 0.29584333300590515, 0.9373989105224609, 0.8177867531776428 ], [ 0.7041566967964172, 0.06260109692811966, 0.8177867531776428 ], [ 0.9373989105224609, 0.29584333300590515, 0.8177867531776428 ], [ 0.06260109692811966, 0.7041566967964172, 0.8177867531776428 ], [ 0.5626010894775391, 0.7958433032035828, 0.6822132468223572 ], [ 0.43739891052246094, 0.20415668189525604, 0.6822132468223572 ], [ 0.14542163908481598, 0.14542163908481598, 0.22687992453575134 ], [ 0.3545783460140228, 0.3545783460140228, 0.7268799543380737 ], [ 0.8545783758163452, 0.14542163908481598, 0.7731200456619263 ], [ 0.14542163908481598, 0.8545783758163452, 0.7731200456619263 ], [ 0.7155008316040039, 0, 0 ], [ 0.2844991981983185, 0, 0 ], [ 0, 0.2844991981983185, 0 ], [ 0, 0.7155008316040039, 0 ], [ 0.6761753559112549, 0.06987748295068741, 0.3072666823863983 ], [ 0.3238246440887451, 0.9301224946975708, 0.3072666823863983 ], [ 0.8238246440887451, 0.5698775053024292, 0.19273331761360168 ], [ 0.1761753410100937, 0.4301225244998932, 0.19273331761360168 ], [ 0.5698775053024292, 0.8238246440887451, 0.19273331761360168 ], [ 0.4301225244998932, 0.1761753410100937, 0.19273331761360168 ], [ 0.9301224946975708, 0.3238246440887451, 0.3072666823863983 ], [ 0.06987748295068741, 0.6761753559112549, 0.3072666823863983 ], [ 0.6454216241836548, 0.6454216241836548, 0.7268799543380737 ], [ 0.8545783758163452, 0.8545783758163452, 0.22687992453575134 ], [ 0.3545783460140228, 0.6454216241836548, 0.27312007546424866 ], [ 0.6454216241836548, 0.3545783460140228, 0.27312007546424866 ], [ 0.2155008167028427, 0.5, 0.5 ], [ 0.7844991683959961, 0.5, 0.5 ], [ 0.5, 0.7844991683959961, 0.5 ], [ 0.5, 0.2155008167028427, 0.5 ], [ 0.1761753410100937, 0.5698775053024292, 0.8072667121887207 ], [ 0.8238246440887451, 0.4301225244998932, 0.8072667121887207 ], [ 0.3238246440887451, 0.06987748295068741, 0.6927332878112793 ], [ 0.6761753559112549, 0.9301224946975708, 0.6927332878112793 ], [ 0.06987748295068741, 0.3238246440887451, 0.6927332878112793 ], [ 0.9301224946975708, 0.6761753559112549, 0.6927332878112793 ], [ 0.4301225244998932, 0.8238246440887451, 0.8072667121887207 ], [ 0.5698775053024292, 0.1761753410100937, 0.8072667121887207 ] ]
{ "a": 15.459905624389648, "b": 15.459905624389648, "c": 13.935903549194336, "alpha": 90, "beta": 90, "gamma": 90 }
121
CeSe2
general_inorganic
false
null
0.977
0.537522
-1.401606
false
null
null
mp-1180489
[ "Li", "N" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 7, 7 ]
16
2
[ [ 0.5, 0.5, 0.2401459962129593 ], [ 0, 0, 0.2598539888858795 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.7401459813117981 ], [ 0.5, 0.5, 0.7598540186882019 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.25979650020599365, 0.7402034997940063, 0.3746424913406372 ], [ 0.7402034997940063, 0.25979650020599365, 0.3746424913406372 ], [ 0.7597965002059937, 0.7597965002059937, 0.1253574937582016 ], [ 0.24020349979400635, 0.24020349979400635, 0.1253574937582016 ], [ 0.7597965002059937, 0.24020349979400635, 0.8746424913406372 ], [ 0.24020349979400635, 0.7597965002059937, 0.8746424913406372 ], [ 0.25979650020599365, 0.25979650020599365, 0.6253575086593628 ], [ 0.7402034997940063, 0.7402034997940063, 0.6253575086593628 ] ]
{ "a": 4.661019802093506, "b": 4.661019802093506, "c": 9.474235534667969, "alpha": 90, "beta": 90, "gamma": 90 }
121
LiN
hard_negative
true
8
0
1.305431
0.96127
true
[ "li", "metallic" ]
null
mp-1180520
[ "Li", "S" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 16, 16, 16, 16, 16, 16, 16, 16 ]
16
2
[ [ 0.5, 0.5, 0.22330500185489655 ], [ 0, 0, 0.27669501304626465 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0, 0.7233049869537354 ], [ 0.5, 0.5, 0.7766950130462646 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.342523992061615, 0.657476007938385, 0.3790520131587982 ], [ 0.657476007938385, 0.342523992061615, 0.3790520131587982 ], [ 0.842523992061615, 0.842523992061615, 0.12094800174236298 ], [ 0.15747599303722382, 0.15747599303722382, 0.12094800174236298 ], [ 0.842523992061615, 0.15747599303722382, 0.8790519833564758 ], [ 0.15747599303722382, 0.842523992061615, 0.8790519833564758 ], [ 0.342523992061615, 0.342523992061615, 0.6209480166435242 ], [ 0.657476007938385, 0.657476007938385, 0.6209480166435242 ] ]
{ "a": 4.779064178466797, "b": 4.779064178466797, "c": 13.969863891601562, "alpha": 90, "beta": 90, "gamma": 90 }
121
LiS
electrolyte_relevant
true
8
0.4295
0.211887
-0.973256
false
[ "li", "sulfide", "electrolyte_candidate" ]
null
mp-1188413
[ "Zr", "Rh" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 45, 45, 45, 45, 45, 45, 45, 45 ]
32
2
[ [ 0.5956035852432251, 0.4043964147567749, 0.7617827653884888 ], [ 0.9043964147567749, 0.09560360014438629, 0.26178279519081116 ], [ 0.9043964147567749, 0.9043964147567749, 0.7382172346115112 ], [ 0.5956035852432251, 0.5956035852432251, 0.23821721971035004 ], [ 0.35436123609542847, 0, 0.5 ], [ 0.6456387639045715, 0, 0.5 ], [ 0.5, 0.14563876390457153, 0 ], [ 0.5, 0.8543612360954285, 0 ], [ 0.2043161243200302, 0.7956838607788086, 0.7514386773109436 ], [ 0.2956838607788086, 0.7043161392211914, 0.251438707113266 ], [ 0.2956838607788086, 0.2956838607788086, 0.7485613226890564 ], [ 0.2043161243200302, 0.2043161243200302, 0.248561292886734 ], [ 0.09560360014438629, 0.9043964147567749, 0.26178279519081116 ], [ 0.4043964147567749, 0.5956035852432251, 0.7617827653884888 ], [ 0.4043964147567749, 0.4043964147567749, 0.23821721971035004 ], [ 0.09560360014438629, 0.09560360014438629, 0.7382172346115112 ], [ 0.8543612360954285, 0.5, 0 ], [ 0.14563876390457153, 0.5, 0 ], [ 0, 0.6456387639045715, 0.5 ], [ 0, 0.35436123609542847, 0.5 ], [ 0.7043161392211914, 0.2956838607788086, 0.251438707113266 ], [ 0.7956838607788086, 0.2043161243200302, 0.7514386773109436 ], [ 0.7956838607788086, 0.7956838607788086, 0.248561292886734 ], [ 0.7043161392211914, 0.7043161392211914, 0.7485613226890564 ], [ 0.2933600842952728, 0, 0 ], [ 0.7066399455070496, 0, 0 ], [ 0.5, 0.20663991570472717, 0.5 ], [ 0.5, 0.7933600544929504, 0.5 ], [ 0.7933600544929504, 0.5, 0.5 ], [ 0.20663991570472717, 0.5, 0.5 ], [ 0, 0.7066399455070496, 0 ], [ 0, 0.2933600842952728, 0 ] ]
{ "a": 10.726173400878906, "b": 10.726173400878906, "c": 5.751603126525879, "alpha": 90, "beta": 90, "gamma": 90 }
121
Zr3Rh
hard_negative
false
null
0
0
-0.454694
true
[ "metallic" ]
null
mp-1205436
[ "C", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 6, 6, 6, 6, 6, 6, 6, 6 ]
32
2
[ [ 0.5, 0.8560900092124939, 0 ], [ 0.5, 0.1439100056886673, 0 ], [ 0.6439099907875061, 0, 0.5 ], [ 0.3560900092124939, 0, 0.5 ], [ 0.6957489848136902, 0.6957489848136902, 0.2978209853172302 ], [ 0.8042510151863098, 0.8042510151863098, 0.7978209853172302 ], [ 0.8042510151863098, 0.19574899971485138, 0.20217899978160858 ], [ 0.6957489848136902, 0.3042509853839874, 0.7021790146827698 ], [ 0.901885986328125, 0.901885986328125, 0.2613469958305359 ], [ 0.598114013671875, 0.598114013671875, 0.7613469958305359 ], [ 0.598114013671875, 0.401885986328125, 0.2386530041694641 ], [ 0.901885986328125, 0.0981139987707138, 0.7386530041694641 ], [ 0, 0.3560900092124939, 0.5 ], [ 0, 0.6439099907875061, 0.5 ], [ 0.1439100056886673, 0.5, 0 ], [ 0.8560900092124939, 0.5, 0 ], [ 0.19574899971485138, 0.19574899971485138, 0.7978209853172302 ], [ 0.3042509853839874, 0.3042509853839874, 0.2978209853172302 ], [ 0.3042509853839874, 0.6957489848136902, 0.7021790146827698 ], [ 0.19574899971485138, 0.8042510151863098, 0.20217899978160858 ], [ 0.401885986328125, 0.401885986328125, 0.7613469958305359 ], [ 0.0981139987707138, 0.0981139987707138, 0.2613469958305359 ], [ 0.0981139987707138, 0.901885986328125, 0.7386530041694641 ], [ 0.401885986328125, 0.598114013671875, 0.2386530041694641 ], [ 0.7100009918212891, 0, 0 ], [ 0.28999900817871094, 0, 0 ], [ 0.5, 0.21000100672245026, 0.5 ], [ 0.5, 0.7899990081787109, 0.5 ], [ 0.21000100672245026, 0.5, 0.5 ], [ 0.7899990081787109, 0.5, 0.5 ], [ 0, 0.7100009918212891, 0 ], [ 0, 0.28999900817871094, 0 ] ]
{ "a": 8.40671157836914, "b": 8.40671157836914, "c": 4.224127769470215, "alpha": 90, "beta": 90, "gamma": 90 }
121
Fe3C
hard_negative
false
null
0
0.16069
0.16069
true
[ "metallic" ]
null
mp-1209828
[ "P", "W" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
32
2
[ [ 0.2923850119113922, 0, 0 ], [ 0.7076150178909302, 0, 0 ], [ 0.5, 0.20761500298976898, 0.5 ], [ 0.5, 0.7923849821090698, 0.5 ], [ 0.7923849821090698, 0.5, 0.5 ], [ 0.20761500298976898, 0.5, 0.5 ], [ 0, 0.7076150178909302, 0 ], [ 0, 0.2923850119113922, 0 ], [ 0.5941445231437683, 0.5941445231437683, 0.7682175040245056 ], [ 0.9058554768562317, 0.9058554768562317, 0.2682175040245056 ], [ 0.5941445231437683, 0.4058555066585541, 0.23178249597549438 ], [ 0.9058554768562317, 0.09414450079202652, 0.7317824959754944 ], [ 0.8006330132484436, 0.8006330132484436, 0.7728880047798157 ], [ 0.6993669867515564, 0.6993669867515564, 0.2728880047798157 ], [ 0.8006330132484436, 0.1993670016527176, 0.22711199522018433 ], [ 0.6993669867515564, 0.3006330132484436, 0.7271119952201843 ], [ 0.35414600372314453, 0, 0.5 ], [ 0.6458539962768555, 0, 0.5 ], [ 0.5, 0.14585399627685547, 0 ], [ 0.5, 0.8541460037231445, 0 ], [ 0.09414450079202652, 0.09414450079202652, 0.2682175040245056 ], [ 0.4058555066585541, 0.4058555066585541, 0.7682175040245056 ], [ 0.09414450079202652, 0.9058554768562317, 0.7317824959754944 ], [ 0.4058555066585541, 0.5941445231437683, 0.23178249597549438 ], [ 0.3006330132484436, 0.3006330132484436, 0.2728880047798157 ], [ 0.1993670016527176, 0.1993670016527176, 0.7728880047798157 ], [ 0.3006330132484436, 0.6993669867515564, 0.7271119952201843 ], [ 0.1993670016527176, 0.8006330132484436, 0.22711199522018433 ], [ 0.8541460037231445, 0.5, 0 ], [ 0.14585399627685547, 0.5, 0 ], [ 0, 0.6458539962768555, 0.5 ], [ 0, 0.35414600372314453, 0.5 ] ]
{ "a": 9.883549690246582, "b": 9.883549690246582, "c": 4.861876010894775, "alpha": 90, "beta": 90, "gamma": 90 }
121
PW3
hard_negative
false
null
0
0.058
-0.12413
true
[ "metallic" ]
null
mp-1215747
[ "S", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
22
2
[ [ 0.2569984197616577, 0.2569984197616577, 0.3648326098918915 ], [ 0.7430015802383423, 0.7430015802383423, 0.3648326098918915 ], [ 0.7569984197616577, 0.2430015653371811, 0.13516739010810852 ], [ 0.2430015653371811, 0.7569984197616577, 0.13516739010810852 ], [ 0.7569984197616577, 0.7569984197616577, 0.8648326396942139 ], [ 0.2430015653371811, 0.2430015653371811, 0.8648326396942139 ], [ 0.2569984197616577, 0.7430015802383423, 0.6351673603057861 ], [ 0.7430015802383423, 0.2569984197616577, 0.6351673603057861 ], [ 0.2588014602661133, 0.2588014602661133, 0.18284675478935242 ], [ 0.7411985397338867, 0.7411985397338867, 0.18284675478935242 ], [ 0.7588014602661133, 0.24119853973388672, 0.3171532452106476 ], [ 0.24119853973388672, 0.7588014602661133, 0.3171532452106476 ], [ 0, 0, 0 ], [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0.7588014602661133, 0.7588014602661133, 0.6828467845916748 ], [ 0.24119853973388672, 0.24119853973388672, 0.6828467845916748 ], [ 0.2588014602661133, 0.7411985397338867, 0.8171532154083252 ], [ 0.7411985397338867, 0.2588014602661133, 0.8171532154083252 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ] ]
{ "a": 5.326280117034912, "b": 5.326280117034912, "c": 15.388323783874512, "alpha": 90, "beta": 90, "gamma": 90 }
121
Yb4S7
hard_negative
false
null
0
0.042088
-2.077633
true
[ "sulfide", "metallic" ]
null
mp-1223154
[ "S", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
22
2
[ [ 0.2554504871368408, 0.7445495128631592, 0.3645155131816864 ], [ 0.7445495128631592, 0.2554504871368408, 0.3645155131816864 ], [ 0.24454949796199799, 0.24454949796199799, 0.1354845017194748 ], [ 0.7554504871368408, 0.7554504871368408, 0.1354845017194748 ], [ 0.7554504871368408, 0.24454949796199799, 0.864515483379364 ], [ 0.24454949796199799, 0.7554504871368408, 0.864515483379364 ], [ 0.7445495128631592, 0.7445495128631592, 0.635484516620636 ], [ 0.2554504871368408, 0.2554504871368408, 0.635484516620636 ], [ 0.742511510848999, 0.257488489151001, 0.18055149912834167 ], [ 0.257488489151001, 0.742511510848999, 0.18055149912834167 ], [ 0.757488489151001, 0.757488489151001, 0.3194485008716583 ], [ 0.24251149594783783, 0.24251149594783783, 0.3194485008716583 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0, 0, 0 ], [ 0.24251149594783783, 0.757488489151001, 0.6805515289306641 ], [ 0.757488489151001, 0.24251149594783783, 0.6805515289306641 ], [ 0.257488489151001, 0.257488489151001, 0.8194484710693359 ], [ 0.742511510848999, 0.742511510848999, 0.8194484710693359 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.5, 0.5, 0.5 ] ]
{ "a": 5.7686238288879395, "b": 5.7686238288879395, "c": 16.107194900512695, "alpha": 90, "beta": 90, "gamma": 90 }
121
La4S7
hard_negative
false
null
0
0.080275
-2.228573
true
[ "sulfide", "metallic" ]
null
mp-1524458
[ "O", "Os" ]
[ 76, 76, 8, 8, 8, 8, 8, 8, 8, 8 ]
10
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.7825745344161987, 0.7825745344161987, 0.8739719986915588 ], [ 0.21742549538612366, 0.21742549538612366, 0.8739719986915588 ], [ 0.7174254655838013, 0.28257450461387634, 0.6260280013084412 ], [ 0.28257450461387634, 0.7174254655838013, 0.6260280013084412 ], [ 0.28257450461387634, 0.28257450461387634, 0.37397199869155884 ], [ 0.7174254655838013, 0.7174254655838013, 0.37397199869155884 ], [ 0.21742549538612366, 0.7825745344161987, 0.12602801620960236 ], [ 0.7825745344161987, 0.21742549538612366, 0.12602801620960236 ] ]
{ "a": 4.5387372970581055, "b": 4.5387372970581055, "c": 7.9318437576293945, "alpha": 90, "beta": 90, "gamma": 90 }
121
OsO4
general_inorganic
false
null
3.1633
0
-1.529193
false
[ "oxide" ]
null