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-23288
[ "Al", "Br" ]
[ 13, 13, 13, 13, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
16
2
[ [ 0.19716370105743408, 0.09174784272909164, 0.5509307980537415 ], [ 0.8028362989425659, 0.5917478203773499, 0.9490692019462585 ], [ 0.8028362989425659, 0.9082521796226501, 0.44906920194625854 ], [ 0.19716370105743408, 0.40825214982032776, 0.05093079060316086 ], [ 0.40324291586875916, 0.9176062941551208, 0.6676458716392517 ], [ 0.5967571139335632, 0.41760632395744324, 0.8323541283607483 ], [ 0.5967571139335632, 0.08239369094371796, 0.3323541283607483 ], [ 0.40324291586875916, 0.5823937058448792, 0.1676458716392517 ], [ 0.2497335970401764, 0.3905859887599945, 0.5100053548812866 ], [ 0.7502663731575012, 0.8905859589576721, 0.9899946451187134 ], [ 0.7502663731575012, 0.6094140410423279, 0.489994615316391 ], [ 0.2497335970401764, 0.10941401869058609, 0.010005369782447815 ], [ 0.9201798439025879, 0.06671369820833206, 0.6459611058235168 ], [ 0.0798201635479927, 0.5667136907577515, 0.8540388941764832 ], [ 0.0798201635479927, 0.9332863092422485, 0.35403892397880554 ], [ 0.9201798439025879, 0.43328630924224854, 0.14596107602119446 ] ]
{ "a": 7.577017307281494, "b": 7.1950178146362305, "c": 10.421293258666992, "alpha": 90, "beta": 96.97119140625, "gamma": 90 }
14
AlBr3
general_inorganic
false
null
4.0992
0
-1.51805
false
[ "halide" ]
null
mp-23305
[ "I", "Eu" ]
[ 63, 63, 63, 63, 53, 53, 53, 53, 53, 53, 53, 53 ]
12
2
[ [ 0.21332420408725739, 0.9467500448226929, 0.807585597038269 ], [ 0.7866758108139038, 0.44675007462501526, 0.692414402961731 ], [ 0.7866758108139038, 0.053249940276145935, 0.19241440296173096 ], [ 0.21332420408725739, 0.5532499551773071, 0.30758559703826904 ], [ 0.9259949326515198, 0.7693153023719788, 0.49460968375205994 ], [ 0.07400503754615784, 0.26931533217430115, 0.005390319973230362 ], [ 0.07400503754615784, 0.23068466782569885, 0.5053903460502625 ], [ 0.9259949326515198, 0.7306846976280212, 0.9946096539497375 ], [ 0.40671631693840027, 0.8857532143592834, 0.2095123529434204 ], [ 0.5932836532592773, 0.38575321435928345, 0.2904876470565796 ], [ 0.5932836532592773, 0.11424677819013596, 0.7904876470565796 ], [ 0.40671631693840027, 0.6142467856407166, 0.7095123529434204 ] ]
{ "a": 7.712932109832764, "b": 8.251824378967285, "c": 7.951866626739502, "alpha": 90, "beta": 98.70105743408203, "gamma": 90 }
14
EuI2
general_inorganic
false
null
1.4092
0.008387
-1.86646
false
[ "halide" ]
null
mp-23739
[ "H", "Si" ]
[ 14, 14, 14, 14, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
2
[ [ 0.24892646074295044, 0.07185052335262299, 0.8611482977867126 ], [ 0.7510735392570496, 0.5718505382537842, 0.6388517022132874 ], [ 0.7510735392570496, 0.9281494617462158, 0.13885173201560974 ], [ 0.24892646074295044, 0.4281494915485382, 0.36114826798439026 ], [ 0.20542564988136292, 0.935581624507904, 0.02025848999619484 ], [ 0.7945743203163147, 0.43558162450790405, 0.47974151372909546 ], [ 0.7945743203163147, 0.06441839039325714, 0.9797415137290955 ], [ 0.20542564988136292, 0.564418375492096, 0.5202584862709045 ], [ 0.08681364357471466, 0.4334414303302765, 0.20703399181365967 ], [ 0.9131863713264465, 0.9334414005279541, 0.29296600818634033 ], [ 0.9131863713264465, 0.5665585994720459, 0.7929660081863403 ], [ 0.08681364357471466, 0.06655857712030411, 0.7070339918136597 ], [ 0.30246827006340027, 0.14512227475643158, 0.40900179743766785 ], [ 0.6975317001342773, 0.6451222896575928, 0.09099818766117096 ], [ 0.6975317001342773, 0.8548777103424072, 0.5909981727600098 ], [ 0.30246827006340027, 0.3548777401447296, 0.9090018272399902 ], [ 0.40152132511138916, 0.5703771114349365, 0.3081497848033905 ], [ 0.5984786748886108, 0.07037714123725891, 0.1918502151966095 ], [ 0.5984786748886108, 0.4296228587627411, 0.6918501853942871 ], [ 0.40152132511138916, 0.9296228885650635, 0.8081498146057129 ] ]
{ "a": 7.541741847991943, "b": 4.956760883331299, "c": 7.556044578552246, "alpha": 90, "beta": 103.40560913085938, "gamma": 90 }
14
SiH4
general_inorganic
false
null
6.5621
0
-0.008217
false
null
null
mp-2650
[ "P", "S" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 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 ]
44
2
[ [ 0.4193177819252014, 0.6210196018218994, 0.7167389988899231 ], [ 0.5806822180747986, 0.12101960182189941, 0.7832610011100769 ], [ 0.5806822180747986, 0.3789803981781006, 0.2832610011100769 ], [ 0.4193177819252014, 0.8789803981781006, 0.2167389839887619 ], [ 0.11566366255283356, 0.7066723108291626, 0.6475403308868408 ], [ 0.8843363523483276, 0.2066723257303238, 0.8524596691131592 ], [ 0.8843363523483276, 0.293327659368515, 0.3524596691131592 ], [ 0.11566366255283356, 0.7933276891708374, 0.14754033088684082 ], [ 0.006639670114964247, 0.5421963334083557, 0.7296655178070068 ], [ 0.9933603405952454, 0.04219631850719452, 0.7703344821929932 ], [ 0.9933603405952454, 0.4578036665916443, 0.27033451199531555 ], [ 0.006639670114964247, 0.9578036665916443, 0.22966550290584564 ], [ 0.4100787937641144, 0.667675793170929, 0.9974935054779053 ], [ 0.589921236038208, 0.16767576336860657, 0.5025064945220947 ], [ 0.589921236038208, 0.33232423663139343, 0.002506470074877143 ], [ 0.4100787937641144, 0.832324206829071, 0.49749353528022766 ], [ 0.1783963441848755, 0.5780928134918213, 0.950027346611023 ], [ 0.8216036558151245, 0.0780927911400795, 0.549972653388977 ], [ 0.8216036558151245, 0.4219072163105011, 0.04997267946600914 ], [ 0.1783963441848755, 0.9219071865081787, 0.45002731680870056 ], [ 0.8027528524398804, 0.4609571397304535, 0.6973890066146851 ], [ 0.19724711775779724, 0.9609571695327759, 0.8026109933853149 ], [ 0.19724711775779724, 0.5390428304672241, 0.30261099338531494 ], [ 0.8027528524398804, 0.03904284909367561, 0.19738902151584625 ], [ 0.5656023621559143, 0.6937900185585022, 0.20049042999744415 ], [ 0.4343976080417633, 0.193790003657341, 0.29950955510139465 ], [ 0.4343976080417633, 0.3062100112438202, 0.799509584903717 ], [ 0.5656023621559143, 0.8062099814414978, 0.700490415096283 ], [ 0.2607623040676117, 0.5162478685379028, 0.6931754946708679 ], [ 0.7392376661300659, 0.016247859224677086, 0.8068245053291321 ], [ 0.7392376661300659, 0.48375213146209717, 0.3068245053291321 ], [ 0.2607623040676117, 0.9837521314620972, 0.19317547976970673 ], [ 0.8368825912475586, 0.63411545753479, 0.5906592607498169 ], [ 0.16311737895011902, 0.13411544263362885, 0.9093407392501831 ], [ 0.16311737895011902, 0.36588454246520996, 0.4093407094478607 ], [ 0.8368825912475586, 0.86588454246521, 0.09065929055213928 ], [ 0.22244052588939667, 0.7550567388534546, 0.8501224517822266 ], [ 0.7775594592094421, 0.2550567388534546, 0.6498775482177734 ], [ 0.7775594592094421, 0.2449432611465454, 0.14987753331661224 ], [ 0.22244052588939667, 0.7449432611465454, 0.35012248158454895 ], [ 0.6433287262916565, 0.6378088593482971, 0.9455389380455017 ], [ 0.3566712439060211, 0.1378088742494583, 0.5544610619544983 ], [ 0.3566712439060211, 0.3621911406517029, 0.05446106940507889 ], [ 0.6433287262916565, 0.8621911406517029, 0.4455389380455017 ] ]
{ "a": 6.993609428405762, "b": 17.82798957824707, "c": 11.165111541748047, "alpha": 90, "beta": 125.17300415039062, "gamma": 90 }
14
P4S7
general_inorganic
false
null
2.7617
0
-0.221088
false
[ "sulfide" ]
null
mp-2682
[ "Rh", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 45, 45, 45, 45 ]
12
2
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{ "a": 6.653759956359863, "b": 6.605597496032715, "c": 6.733470439910889, "alpha": 90, "beta": 116.12837219238281, "gamma": 90 }
14
Sb2Rh
hard_negative
false
null
0
0
-0.508644
true
[ "metallic" ]
null
mp-27164
[ "P", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
30
2
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{ "a": 4.607630729675293, "b": 13.617584228515625, "c": 6.9851274490356445, "alpha": 90, "beta": 101.53449249267578, "gamma": 90 }
14
FeP4
general_inorganic
false
null
1.075
0.005661
-0.36438
false
null
null
mp-27200
[ "H", "B" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
128
2
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{ "a": 9.358266830444336, "b": 6.684868812561035, "c": 20.203821182250977, "alpha": 90, "beta": 98.04004669189453, "gamma": 90 }
14
B13H19
general_inorganic
false
null
2.8072
0.026613
-0.06627
false
null
null
mp-27213
[ "Br", "Au" ]
[ 79, 79, 79, 79, 79, 79, 79, 79, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
32
2
[ [ 0.6236677765846252, 0.7105588912963867, 0.7843902707099915 ], [ 0.37633222341537476, 0.2105589210987091, 0.7156097292900085 ], [ 0.37633222341537476, 0.2894410789012909, 0.21560974419116974 ], [ 0.6236677765846252, 0.7894411087036133, 0.28439024090766907 ], [ 0.7342262268066406, 0.5382663607597351, 0.7592320442199707 ], [ 0.265773743391037, 0.03826633840799332, 0.7407679557800293 ], [ 0.265773743391037, 0.4617336690425873, 0.2407679259777069 ], [ 0.7342262268066406, 0.9617336392402649, 0.2592320740222931 ], [ 0.31898030638694763, 0.7671209573745728, 0.7899160385131836 ], [ 0.68101966381073, 0.26712098717689514, 0.7100839614868164 ], [ 0.68101966381073, 0.23287901282310486, 0.2100839912891388 ], [ 0.31898030638694763, 0.7328790426254272, 0.2899160087108612 ], [ 0.8093665242195129, 0.811621904373169, 0.7893001437187195 ], [ 0.19063350558280945, 0.31162193417549133, 0.7106998562812805 ], [ 0.19063350558280945, 0.18837806582450867, 0.21069985628128052 ], [ 0.8093665242195129, 0.688378095626831, 0.2893001437187195 ], [ 0.43444734811782837, 0.8949086666107178, 0.2638084888458252 ], [ 0.5655526518821716, 0.3949086368083954, 0.2361914962530136 ], [ 0.5655526518821716, 0.10509136319160461, 0.7361915111541748 ], [ 0.43444734811782837, 0.6050913333892822, 0.7638084888458252 ], [ 0.5319700837135315, 0.06141019985079765, 0.22942543029785156 ], [ 0.4680298864841461, 0.5614101886749268, 0.27057456970214844 ], [ 0.4680298864841461, 0.9385898113250732, 0.7705745697021484 ], [ 0.5319700837135315, 0.43858981132507324, 0.7294254302978516 ], [ 0.03536786139011383, 0.020879849791526794, 0.2540152072906494 ], [ 0.9646321535110474, 0.520879864692688, 0.24598479270935059 ], [ 0.9646321535110474, 0.979120135307312, 0.7459847927093506 ], [ 0.03536786139011383, 0.479120135307312, 0.7540152072906494 ], [ 0.9325135350227356, 0.8559003472328186, 0.2952759563922882 ], [ 0.0674864873290062, 0.355900377035141, 0.2047240436077118 ], [ 0.0674864873290062, 0.144099622964859, 0.7047240734100342 ], [ 0.9325135350227356, 0.6440996527671814, 0.7952759265899658 ] ]
{ "a": 6.8910651206970215, "b": 20.569252014160156, "c": 8.367661476135254, "alpha": 90, "beta": 119.5204849243164, "gamma": 90 }
14
AuBr3
general_inorganic
false
null
0.8891
0
-0.556991
false
[ "halide" ]
null
mp-27342
[ "F", "Ge" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
34
2
[ [ 0.12241899222135544, 0.44480225443840027, 0.7018855214118958 ], [ 0.37758100032806396, 0.9448022842407227, 0.29811447858810425 ], [ 0.877581000328064, 0.5551977157592773, 0.29811447858810425 ], [ 0.622418999671936, 0.05519774183630943, 0.7018855214118958 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.1787550002336502, 0.8689994215965271, 0.8984133005142212 ], [ 0.321245014667511, 0.3689993917942047, 0.10158667713403702 ], [ 0.821245014667511, 0.1310005933046341, 0.10158667713403702 ], [ 0.678754985332489, 0.6310005784034729, 0.8984133005142212 ], [ 0.38727983832359314, 0.9409730434417725, 0.8334832191467285 ], [ 0.11272016912698746, 0.44097304344177246, 0.16651679575443268 ], [ 0.6127201914787292, 0.05902697145938873, 0.16651679575443268 ], [ 0.8872798085212708, 0.5590269565582275, 0.8334832191467285 ], [ 0.1760791838169098, 0.14234919846057892, 0.5440897345542908 ], [ 0.3239208161830902, 0.6423491835594177, 0.4559102952480316 ], [ 0.8239208459854126, 0.8576508164405823, 0.4559102952480316 ], [ 0.6760791540145874, 0.3576507866382599, 0.5440897345542908 ], [ 0.0958593487739563, 0.840212345123291, 0.6405672430992126 ], [ 0.4041406512260437, 0.34021231532096863, 0.35943278670310974 ], [ 0.6621816158294678, 0.2042233943939209, 0.8756872415542603 ], [ 0.8378183841705322, 0.7042233943939209, 0.12431278079748154 ], [ 0.3378183841705322, 0.7957766056060791, 0.12431278079748154 ], [ 0.16218161582946777, 0.2957766056060791, 0.8756872415542603 ], [ 0.7358600497245789, 0.873895525932312, 0.8484150767326355 ], [ 0.7641399502754211, 0.373895525932312, 0.15158489346504211 ], [ 0.26413995027542114, 0.126104474067688, 0.15158489346504211 ], [ 0.23586006462574005, 0.626104474067688, 0.8484150767326355 ], [ 0.8875210285186768, 0.09994068741798401, 0.6648464202880859 ], [ 0.6124789714813232, 0.5999407172203064, 0.3351535499095917 ], [ 0.11247898638248444, 0.9000592827796936, 0.3351535499095917 ], [ 0.38752099871635437, 0.400059312582016, 0.6648464202880859 ], [ 0.5958593487739563, 0.659787654876709, 0.6405672430992126 ], [ 0.9041406512260437, 0.15978768467903137, 0.35943278670310974 ] ]
{ "a": 7.791633129119873, "b": 7.616637229919434, "c": 8.366744041442871, "alpha": 90, "beta": 93.66350555419922, "gamma": 90 }
14
Ge5F12
general_inorganic
false
null
4.3594
0.000009
-2.287585
false
[ "halide" ]
null
mp-27358
[ "O", "Se" ]
[ 34, 34, 34, 34, 34, 34, 34, 34, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.6467711329460144, 0.7606050968170166, 0.35974055528640747 ], [ 0.3532288670539856, 0.260605126619339, 0.14025944471359253 ], [ 0.3532288670539856, 0.239394873380661, 0.6402594447135925 ], [ 0.6467711329460144, 0.7393949031829834, 0.8597405552864075 ], [ 0.4996029734611511, 0.7136165499687195, 0.12854401767253876 ], [ 0.5003970265388489, 0.2136165350675583, 0.37145596742630005 ], [ 0.5003970265388489, 0.2863834798336029, 0.8714559674263 ], [ 0.4996029734611511, 0.7863834500312805, 0.6285440325737 ], [ 0.2976676821708679, 0.7530275583267212, 0.35747846961021423 ], [ 0.7023323178291321, 0.2530275285243988, 0.14252154529094696 ], [ 0.7023323178291321, 0.24697245657444, 0.6425215601921082 ], [ 0.2976676821708679, 0.7469724416732788, 0.8574784398078918 ], [ 0.7422428131103516, 0.7213314771652222, 0.22822867333889008 ], [ 0.25775715708732605, 0.22133144736289978, 0.27177131175994873 ], [ 0.25775715708732605, 0.2786685526371002, 0.7717713117599487 ], [ 0.7422428131103516, 0.7786685228347778, 0.7282286882400513 ], [ 0.7014959454536438, 0.8358449935913086, 0.538015604019165 ], [ 0.2985040843486786, 0.335845023393631, 0.961984395980835 ], [ 0.2985040843486786, 0.16415497660636902, 0.46198439598083496 ], [ 0.7014959454536438, 0.6641550064086914, 0.038015611469745636 ], [ 0.2933245301246643, 0.59874027967453, 0.6226186156272888 ], [ 0.7066754698753357, 0.09874027222394943, 0.8773813843727112 ], [ 0.7066754698753357, 0.40125972032546997, 0.37738141417503357 ], [ 0.2933245301246643, 0.90125972032547, 0.12261859327554703 ], [ 0.26847153902053833, 0.9735766649246216, 0.6541181206703186 ], [ 0.7315284609794617, 0.4735766649246216, 0.8458818793296814 ], [ 0.7315284609794617, 0.02642332948744297, 0.3458818793296814 ], [ 0.26847153902053833, 0.5264233350753784, 0.1541181206703186 ] ]
{ "a": 4.582225799560547, "b": 6.9738311767578125, "c": 13.722861289978027, "alpha": 90, "beta": 92.28400421142578, "gamma": 90 }
14
Se2O5
general_inorganic
false
null
2.9034
0
-1.022063
false
[ "oxide" ]
null
mp-2751956
[ "F", "W" ]
[ 74, 74, 9, 9, 9, 9, 9, 9, 9, 9 ]
10
2
[ [ 0, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.11191384494304657, 0.8140992522239685, 0.8608770370483398 ], [ 0.6328657865524292, 0.8302015066146851, 0.38828951120376587 ], [ 0.8880861401557922, 0.1859007626771927, 0.13912299275398254 ], [ 0.8880861401557922, 0.3140992224216461, 0.6391229629516602 ], [ 0.3671341836452484, 0.16979849338531494, 0.6117104887962341 ], [ 0.3671341836452484, 0.33020150661468506, 0.11171050369739532 ], [ 0.11191384494304657, 0.6859007477760315, 0.36087700724601746 ], [ 0.6328657865524292, 0.6697984933853149, 0.8882895112037659 ] ]
{ "a": 5.316504001617432, "b": 5.012645244598389, "c": 5.810719966888428, "alpha": 90, "beta": 121.55166625976562, "gamma": 90 }
14
WF4
general_inorganic
false
null
0.7174
0.20217
-2.404777
false
[ "halide" ]
null
mp-2753
[ "S", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
28
2
[ [ 0.6792469620704651, 0.769602358341217, 0.5419846773147583 ], [ 0.3207530081272125, 0.26960235834121704, 0.9580153226852417 ], [ 0.3207530081272125, 0.23039764165878296, 0.4580153226852417 ], [ 0.6792469620704651, 0.730397641658783, 0.0419846810400486 ], [ 0.15213531255722046, 0.8056672811508179, 0.41811084747314453 ], [ 0.8478646874427795, 0.30566731095314026, 0.08188913762569427 ], [ 0.8478646874427795, 0.19433270394802094, 0.5818891525268555 ], [ 0.15213531255722046, 0.6943327188491821, 0.9181108474731445 ], [ 0.10476391762495041, 0.5500533580780029, 0.2846086025238037 ], [ 0.895236074924469, 0.050053369253873825, 0.2153913825750351 ], [ 0.895236074924469, 0.44994664192199707, 0.7153913974761963 ], [ 0.10476391762495041, 0.9499466419219971, 0.7846086025238037 ], [ 0.451984167098999, 0.5019760727882385, 0.7206119298934937 ], [ 0.548015832901001, 0.0019760900177061558, 0.7793880701065063 ], [ 0.548015832901001, 0.4980238974094391, 0.27938807010650635 ], [ 0.451984167098999, 0.9980239272117615, 0.22061191499233246 ], [ 0.9288868308067322, 0.8513422608375549, 0.0693080797791481 ], [ 0.07111316919326782, 0.35134226083755493, 0.4306919276714325 ], [ 0.07111316919326782, 0.14865772426128387, 0.9306918978691101 ], [ 0.9288868308067322, 0.6486577391624451, 0.5693081021308899 ], [ 0.47090137004852295, 0.7437847852706909, 0.24435943365097046 ], [ 0.529098629951477, 0.24378478527069092, 0.25564056634902954 ], [ 0.529098629951477, 0.2562152147293091, 0.7556405663490295 ], [ 0.47090137004852295, 0.7562152147293091, 0.7443594336509705 ], [ 0.7642229795455933, 0.9586154222488403, 0.5365914702415466 ], [ 0.23577703535556793, 0.45861542224884033, 0.9634085297584534 ], [ 0.23577703535556793, 0.04138457030057907, 0.46340852975845337 ], [ 0.7642229795455933, 0.5413845777511597, 0.03659147024154663 ] ]
{ "a": 7.943399906158447, "b": 13.09186840057373, "c": 8.03598403930664, "alpha": 90, "beta": 103.42540740966797, "gamma": 90 }
14
Tl4S3
general_inorganic
false
null
0.8601
0.009123
-0.494336
false
[ "sulfide" ]
null
mp-27628
[ "Cl", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 17, 17, 17, 17, 17, 17, 17, 17 ]
20
2
[ [ 0.7039156556129456, 0.6540103554725647, 0.6500620245933533 ], [ 0.29608437418937683, 0.1540103405714035, 0.8499379754066467 ], [ 0.29608437418937683, 0.3459896743297577, 0.3499380052089691 ], [ 0.7039156556129456, 0.8459896445274353, 0.15006199479103088 ], [ 0.30400437116622925, 0.6500319838523865, 0.33333805203437805 ], [ 0.6959956288337708, 0.15003199875354767, 0.16666193306446075 ], [ 0.6959956288337708, 0.34996798634529114, 0.6666619181632996 ], [ 0.30400437116622925, 0.8499680161476135, 0.8333380818367004 ], [ 0.011183840222656727, 0.7563762068748474, 0.4135250449180603 ], [ 0.9888161420822144, 0.2563762068748474, 0.0864749625325203 ], [ 0.9888161420822144, 0.2436237782239914, 0.5864749550819397 ], [ 0.011183840222656727, 0.7436237931251526, 0.9135250449180603 ], [ 0.7857707142829895, 0.5188320279121399, 0.33169591426849365 ], [ 0.2142292559146881, 0.018831999972462654, 0.16830410063266754 ], [ 0.2142292559146881, 0.4811680018901825, 0.6683040857315063 ], [ 0.7857707142829895, 0.9811679720878601, 0.8316959142684937 ], [ 0.23760384321212769, 0.9920926690101624, 0.482469767332077 ], [ 0.7623961567878723, 0.49209266901016235, 0.01753024011850357 ], [ 0.7623961567878723, 0.007907319813966751, 0.5175302624702454 ], [ 0.23760384321212769, 0.5079073309898376, 0.9824697375297546 ] ]
{ "a": 7.297170162200928, "b": 8.76062297821045, "c": 11.657769203186035, "alpha": 90, "beta": 118.80925750732422, "gamma": 90 }
14
Te3Cl2
general_inorganic
false
null
1.3552
0
-0.332957
false
[ "halide" ]
null
mp-27634
[ "Ti", "Br" ]
[ 22, 22, 22, 22, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
20
2
[ [ 0.24940073490142822, 0.4256167709827423, 0.3669825494289398 ], [ 0.7505992650985718, 0.9256167411804199, 0.133017435669899 ], [ 0.7505992650985718, 0.5743832588195801, 0.6330174207687378 ], [ 0.24940073490142822, 0.07438322901725769, 0.8669825792312622 ], [ 0.07048022747039795, 0.4260757565498352, 0.1935293823480606 ], [ 0.929519772529602, 0.9260757565498352, 0.3064706325531006 ], [ 0.929519772529602, 0.5739242434501648, 0.8064706325531006 ], [ 0.07048022747039795, 0.0739242285490036, 0.6935293674468994 ], [ 0.3098859488964081, 0.1123272031545639, 0.42359474301338196 ], [ 0.6901140213012695, 0.6123272180557251, 0.07640525698661804 ], [ 0.6901140213012695, 0.8876727819442749, 0.5764052867889404 ], [ 0.3098859488964081, 0.3876728117465973, 0.9235947132110596 ], [ 0.42163118720054626, 0.5856694579124451, 0.30406907200813293 ], [ 0.5783688426017761, 0.08566947281360626, 0.19593092799186707 ], [ 0.5783688426017761, 0.41433054208755493, 0.6959309577941895 ], [ 0.42163118720054626, 0.9143305420875549, 0.8040690422058105 ], [ 0.19220572710037231, 0.5821072459220886, 0.5429325699806213 ], [ 0.8077942728996277, 0.08210723102092743, 0.9570674300193787 ], [ 0.8077942728996277, 0.41789278388023376, 0.45706745982170105 ], [ 0.19220572710037231, 0.9178927540779114, 0.042932551354169846 ] ]
{ "a": 10.444174766540527, "b": 7.006463527679443, "c": 10.471138000488281, "alpha": 90, "beta": 101.76972198486328, "gamma": 90 }
14
TiBr4
general_inorganic
false
null
2.7825
0.000324
-1.658445
false
[ "halide" ]
null
mp-27642
[ "Br", "Pa" ]
[ 91, 91, 91, 91, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0.7859067320823669, 0.362657755613327, 0.3388577699661255 ], [ 0.21409328281879425, 0.8626577854156494, 0.1611422449350357 ], [ 0.21409328281879425, 0.6373422145843506, 0.6611422300338745 ], [ 0.7859067320823669, 0.13734224438667297, 0.8388577699661255 ], [ 0.8147061467170715, 0.13418343663215637, 0.3605870008468628 ], [ 0.18529386818408966, 0.634183406829834, 0.1394130140542984 ], [ 0.18529386818408966, 0.865816593170166, 0.6394129991531372 ], [ 0.8147061467170715, 0.36581656336784363, 0.8605870008468628 ], [ 0.18167352676391602, 0.11259478330612183, 0.13837149739265442 ], [ 0.818326473236084, 0.6125947833061218, 0.3616285026073456 ], [ 0.818326473236084, 0.8874052166938782, 0.8616284728050232 ], [ 0.18167352676391602, 0.3874052166938782, 0.6383715271949768 ], [ 0.4218803644180298, 0.12499655783176422, 0.5645631551742554 ], [ 0.5781196355819702, 0.624996542930603, 0.9354368448257446 ], [ 0.5781196355819702, 0.875003457069397, 0.43543684482574463 ], [ 0.4218803644180298, 0.3750034272670746, 0.06456317007541656 ], [ 0.00019171999883837998, 0.1276920884847641, 0.759580135345459 ], [ 0.9998082518577576, 0.6276921033859253, 0.740419864654541 ], [ 0.9998082518577576, 0.8723078966140747, 0.24041984975337982 ], [ 0.00019171999883837998, 0.3723078966140747, 0.259580135345459 ], [ 0.5985711216926575, 0.12623241543769836, 0.9385737180709839 ], [ 0.4014289081096649, 0.626232385635376, 0.5614262819290161 ], [ 0.4014289081096649, 0.873767614364624, 0.06142628937959671 ], [ 0.5985711216926575, 0.37376758456230164, 0.4385737180709839 ] ]
{ "a": 8.737079620361328, "b": 11.541457176208496, "c": 12.526992797851562, "alpha": 90, "beta": 133.1219940185547, "gamma": 90 }
14
PaBr5
general_inorganic
false
null
1.9646
0
-1.884625
false
[ "halide" ]
null
mp-27645
[ "Cl", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
48
2
[ [ 0.11563800275325775, 0.37235501408576965, 0.3138270080089569 ], [ 0.884361982345581, 0.8723549842834473, 0.18617300689220428 ], [ 0.884361982345581, 0.6276450157165527, 0.6861730217933655 ], [ 0.11563800275325775, 0.12764500081539154, 0.8138269782066345 ], [ 0.6960160136222839, 0.37602999806404114, 0.2079329937696457 ], [ 0.30398398637771606, 0.8760300278663635, 0.2920669913291931 ], [ 0.30398398637771606, 0.6239699721336365, 0.7920669913291931 ], [ 0.6960160136222839, 0.12397000193595886, 0.7079330086708069 ], [ 0.7129629850387573, 0.26837000250816345, 0.3559170067310333 ], [ 0.2870369851589203, 0.7683699727058411, 0.14408299326896667 ], [ 0.2870369851589203, 0.7316300272941589, 0.6440830230712891 ], [ 0.7129629850387573, 0.23162999749183655, 0.8559169769287109 ], [ 0.9061239957809448, 0.7668120265007019, 0.047127000987529755 ], [ 0.09387599676847458, 0.2668119966983795, 0.45287299156188965 ], [ 0.09387599676847458, 0.23318800330162048, 0.9528729915618896 ], [ 0.9061239957809448, 0.7331879734992981, 0.5471270084381104 ], [ 0.9073240160942078, 0.018547000363469124, 0.8351119756698608 ], [ 0.09267599880695343, 0.518546998500824, 0.6648880243301392 ], [ 0.09267599880695343, 0.981453001499176, 0.16488799452781677 ], [ 0.9073240160942078, 0.481453001499176, 0.3351120054721832 ], [ 0.7178909778594971, 0.018800999969244003, 0.5687059760093689 ], [ 0.28210899233818054, 0.5188009738922119, 0.9312940239906311 ], [ 0.28210899233818054, 0.9811990261077881, 0.4312939941883087 ], [ 0.7178909778594971, 0.4811989963054657, 0.06870599836111069 ], [ 0.7148920297622681, 0.5165389776229858, 0.5693029761314392 ], [ 0.2851080000400543, 0.01653899997472763, 0.9306970238685608 ], [ 0.2851080000400543, 0.4834609925746918, 0.4306969940662384 ], [ 0.7148920297622681, 0.9834610223770142, 0.069302998483181 ], [ 0.4687280058860779, 0.5103949904441833, 0.7584909796714783 ], [ 0.5312719941139221, 0.010394999757409096, 0.7415090203285217 ], [ 0.5312719941139221, 0.48960500955581665, 0.24150900542736053 ], [ 0.4687280058860779, 0.9896050095558167, 0.25849100947380066 ], [ 0.9046030044555664, 0.5214160084724426, 0.8355810046195984 ], [ 0.09539700299501419, 0.02141599915921688, 0.6644189953804016 ], [ 0.09539700299501419, 0.4785839915275574, 0.1644189953804016 ], [ 0.9046030044555664, 0.9785839915275574, 0.3355810046195984 ], [ 0.9040399789810181, 0.23412400484085083, 0.6877539753913879 ], [ 0.09595999866724014, 0.7341240048408508, 0.8122460246086121 ], [ 0.09595999866724014, 0.7658759951591492, 0.3122459948062897 ], [ 0.9040399789810181, 0.26587599515914917, 0.18775400519371033 ], [ 0.5260210037231445, 0.23354299366474152, 0.5897849798202515 ], [ 0.47397899627685547, 0.7335429787635803, 0.9102150201797485 ], [ 0.47397899627685547, 0.7664570212364197, 0.41021499037742615 ], [ 0.5260210037231445, 0.2664569914340973, 0.08978500217199326 ], [ 0.7178660035133362, 0.7396309971809387, 0.7194569706916809 ], [ 0.2821339964866638, 0.23963099718093872, 0.7805430293083191 ], [ 0.2821339964866638, 0.2603690028190613, 0.2805429995059967 ], [ 0.7178660035133362, 0.7603690028190613, 0.2194570004940033 ] ]
{ "a": 9.557812690734863, "b": 12.358242988586426, "c": 12.876718521118164, "alpha": 90, "beta": 109.8115463256836, "gamma": 90 }
14
ReCl5
hard_negative
false
null
0
0.054188
-0.59487
true
[ "halide", "metallic" ]
null
mp-27697
[ "I", "Th" ]
[ 90, 90, 90, 90, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
20
2
[ [ 0.9946776032447815, 0.513827383518219, 0.3172869384288788 ], [ 0.005322420038282871, 0.013827390037477016, 0.18271304666996002 ], [ 0.005322420038282871, 0.486172616481781, 0.6827130317687988 ], [ 0.9946776032447815, 0.986172616481781, 0.8172869682312012 ], [ 0.8494563102722168, 0.8591129183769226, 0.3449559807777405 ], [ 0.15054365992546082, 0.3591128885746002, 0.15504403412342072 ], [ 0.15054365992546082, 0.14088711142539978, 0.6550440192222595 ], [ 0.8494563102722168, 0.6408870816230774, 0.8449559807777405 ], [ 0.7580695748329163, 0.08762861788272858, 0.9419400095939636 ], [ 0.24193044006824493, 0.5876286029815674, 0.5580599904060364 ], [ 0.24193044006824493, 0.9123713970184326, 0.05806000158190727 ], [ 0.7580695748329163, 0.41237136721611023, 0.4419400095939636 ], [ 0.30849194526672363, 0.7462440729141235, 0.8193973898887634 ], [ 0.6915080547332764, 0.24624408781528473, 0.6806026101112366 ], [ 0.6915080547332764, 0.2537558972835541, 0.18060259521007538 ], [ 0.30849194526672363, 0.7537559270858765, 0.3193974196910858 ], [ 0.21469058096408844, 0.31044140458106995, 0.9022847414016724 ], [ 0.7853094339370728, 0.8104413747787476, 0.5977152585983276 ], [ 0.7853094339370728, 0.6895586252212524, 0.09771527349948883 ], [ 0.21469058096408844, 0.18955859541893005, 0.40228474140167236 ] ]
{ "a": 8.043560981750488, "b": 8.194573402404785, "c": 14.49996566772461, "alpha": 90, "beta": 113.88761901855469, "gamma": 90 }
14
ThI4
general_inorganic
false
null
1.8452
0
-1.539617
false
[ "halide" ]
null
mp-27747
[ "Pd", "I" ]
[ 46, 46, 46, 46, 53, 53, 53, 53, 53, 53, 53, 53 ]
12
2
[ [ 0.23008598387241364, 0.37119096517562866, 0.002689179964363575 ], [ 0.7699140310287476, 0.8711909651756287, 0.4973108172416687 ], [ 0.7699140310287476, 0.6288090348243713, 0.9973108172416687 ], [ 0.23008598387241364, 0.12880903482437134, 0.5026891827583313 ], [ 0.01636308990418911, 0.9162235856056213, 0.2751341462135315 ], [ 0.9836369156837463, 0.41622358560562134, 0.2248658537864685 ], [ 0.9836369156837463, 0.08377642184495926, 0.7248658537864685 ], [ 0.01636308990418911, 0.5837764143943787, 0.7751341462135315 ], [ 0.5517205595970154, 0.668695330619812, 0.2515402138233185 ], [ 0.44827941060066223, 0.16869531571865082, 0.24845978617668152 ], [ 0.44827941060066223, 0.331304669380188, 0.7484598159790039 ], [ 0.5517205595970154, 0.831304669380188, 0.7515401840209961 ] ]
{ "a": 6.925966262817383, "b": 8.734743118286133, "c": 7.016120433807373, "alpha": 90, "beta": 104.99625396728516, "gamma": 90 }
14
PdI2
general_inorganic
false
null
0.9294
0
-0.503004
false
[ "halide" ]
null
mp-27864
[ "B", "F" ]
[ 5, 5, 5, 5, 9, 9, 9, 9, 9, 9, 9, 9 ]
12
2
[ [ 0.14156299829483032, 0.06450799852609634, 0.6309970021247864 ], [ 0.8584370017051697, 0.5645080208778381, 0.8690029978752136 ], [ 0.8584370017051697, 0.9354919791221619, 0.3690029978752136 ], [ 0.14156299829483032, 0.43549200892448425, 0.13099700212478638 ], [ 0.04831099882721901, 0.2018750011920929, 0.728272020816803 ], [ 0.9516890048980713, 0.7018749713897705, 0.771727979183197 ], [ 0.9516890048980713, 0.7981250286102295, 0.2717280089855194 ], [ 0.04831099882721901, 0.2981249988079071, 0.22827200591564178 ], [ 0.46307599544525146, 0.0331760011613369, 0.7486839890480042 ], [ 0.5369240045547485, 0.5331760048866272, 0.7513160109519958 ], [ 0.5369240045547485, 0.9668239951133728, 0.25131601095199585 ], [ 0.46307599544525146, 0.4668239951133728, 0.24868400394916534 ] ]
{ "a": 4.93392276763916, "b": 6.666656017303467, "c": 6.60206937789917, "alpha": 90, "beta": 124.32642364501953, "gamma": 90 }
14
BF2
general_inorganic
false
null
4.8986
0.121068
-2.481294
false
[ "halide" ]
null
mp-27990
[ "H", "B" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
56
2
[ [ 0.10298711061477661, 0.5865005254745483, 0.27824288606643677 ], [ 0.8970128893852234, 0.08650054037570953, 0.22175711393356323 ], [ 0.8970128893852234, 0.41349947452545166, 0.7217571139335632 ], [ 0.10298711061477661, 0.9134994745254517, 0.7782428860664368 ], [ 0.9419398903846741, 0.7027384042739868, 0.11714375764131546 ], [ 0.05806012824177742, 0.20273840427398682, 0.38285624980926514 ], [ 0.05806012824177742, 0.2972615957260132, 0.8828562498092651 ], [ 0.9419398903846741, 0.7972615957260132, 0.6171437501907349 ], [ 0.25083574652671814, 0.7312856316566467, 0.26939401030540466 ], [ 0.7491642832756042, 0.23128564655780792, 0.23060598969459534 ], [ 0.7491642832756042, 0.2687143385410309, 0.7306060194969177 ], [ 0.25083574652671814, 0.7687143683433533, 0.7693939805030823 ], [ 0.39759236574172974, 0.5750921964645386, 0.24638091027736664 ], [ 0.6024076342582703, 0.07509219646453857, 0.25361910462379456 ], [ 0.6024076342582703, 0.4249078035354614, 0.7536190748214722 ], [ 0.39759236574172974, 0.9249078035354614, 0.7463809251785278 ], [ 0.06756357848644257, 0.5675423741340637, 0.39730575680732727 ], [ 0.9324364066123962, 0.06754236668348312, 0.10269425064325333 ], [ 0.9324364066123962, 0.4324576258659363, 0.6026942729949951 ], [ 0.06756357848644257, 0.9324576258659363, 0.8973057270050049 ], [ 0.9063610434532166, 0.5712259411811829, 0.15782810747623444 ], [ 0.09363897144794464, 0.07122592628002167, 0.34217187762260437 ], [ 0.09363897144794464, 0.42877405881881714, 0.8421719074249268 ], [ 0.9063610434532166, 0.9287740588188171, 0.6578280925750732 ], [ 0.7777785658836365, 0.7640199065208435, 0.1339871883392334 ], [ 0.22222144901752472, 0.2640199363231659, 0.3660128116607666 ], [ 0.22222144901752472, 0.2359800636768341, 0.8660128116607666 ], [ 0.7777785658836365, 0.7359800934791565, 0.6339871883392334 ], [ 0.9265509843826294, 0.6764943599700928, 0.9849129319190979 ], [ 0.07344900816679001, 0.17649435997009277, 0.5150870680809021 ], [ 0.07344900816679001, 0.3235056400299072, 0.01508709043264389 ], [ 0.9265509843826294, 0.8235056400299072, 0.4849129021167755 ], [ 0.1357758641242981, 0.7954034209251404, 0.14385533332824707 ], [ 0.8642241358757019, 0.29540345072746277, 0.35614466667175293 ], [ 0.8642241358757019, 0.20459656417369843, 0.8561446666717529 ], [ 0.1357758641242981, 0.7045965790748596, 0.6438553333282471 ], [ 0.3044004440307617, 0.7997339367866516, 0.3834051191806793 ], [ 0.6955995559692383, 0.299733966588974, 0.11659488081932068 ], [ 0.6955995559692383, 0.200266033411026, 0.6165948510169983 ], [ 0.3044004440307617, 0.7002660632133484, 0.8834051489830017 ], [ 0.4346335828304291, 0.7117158770561218, 0.22912319004535675 ], [ 0.5653664469718933, 0.21171584725379944, 0.27087682485580444 ], [ 0.5653664469718933, 0.28828415274620056, 0.7708768248558044 ], [ 0.4346335828304291, 0.7882841229438782, 0.7291231751441956 ], [ 0.5713058114051819, 0.5417284369468689, 0.359478622674942 ], [ 0.4286942183971405, 0.04172845184803009, 0.14052137732505798 ], [ 0.4286942183971405, 0.4582715630531311, 0.6405213475227356 ], [ 0.5713058114051819, 0.9582715630531311, 0.8594786524772644 ], [ 0.3918578326702118, 0.5458457469940186, 0.11685526371002197 ], [ 0.6081421375274658, 0.04584573954343796, 0.383144736289978 ], [ 0.6081421375274658, 0.45415425300598145, 0.883144736289978 ], [ 0.3918578326702118, 0.9541542530059814, 0.616855263710022 ], [ 0.20564283430576324, 0.4877767562866211, 0.24251897633075714 ], [ 0.794357180595398, 0.9877767562866211, 0.25748103857040405 ], [ 0.794357180595398, 0.5122232437133789, 0.757481038570404 ], [ 0.20564283430576324, 0.012223229743540287, 0.742518961429596 ] ]
{ "a": 5.798968315124512, "b": 10.088129997253418, "c": 9.044861793518066, "alpha": 90, "beta": 111.60594177246094, "gamma": 90 }
14
B2H5
general_inorganic
false
null
6.3315
0.007054
-0.058271
false
null
null
mp-28223
[ "Se", "La" ]
[ 57, 57, 57, 57, 34, 34, 34, 34, 34, 34, 34, 34 ]
12
2
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{ "a": 4.547603130340576, "b": 8.415305137634277, "c": 9.512048721313477, "alpha": 90, "beta": 108.1207046508789, "gamma": 90 }
14
LaSe2
general_inorganic
false
null
1.318
0.132598
-1.892552
false
null
null
mp-28294
[ "F", "Sb" ]
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108
2
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{ "a": 11.772744178771973, "b": 9.28907299041748, "c": 16.957828521728516, "alpha": 90, "beta": 106.46190643310547, "gamma": 90 }
14
Sb11F43
general_inorganic
false
null
3.6232
0.000465
-2.661461
false
[ "halide" ]
null
mp-2831849
[ "N", "Rh" ]
[ 45, 45, 45, 45, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
2
[ [ 0.24161429703235626, 0.9993728399276733, 0.23422373831272125 ], [ 0.24161429703235626, 0.5006271600723267, 0.7342237234115601 ], [ 0.7583857178688049, 0.49937283992767334, 0.26577624678611755 ], [ 0.7583857178688049, 0.0006271700258366764, 0.7657762765884399 ], [ 0.19147159159183502, 0.5861498713493347, 0.303611695766449 ], [ 0.31368377804756165, 0.08437314629554749, 0.6751365661621094 ], [ 0.686316192150116, 0.9156268239021301, 0.3248634338378906 ], [ 0.19147159159183502, 0.9138501286506653, 0.803611695766449 ], [ 0.8085284233093262, 0.08614987879991531, 0.19638830423355103 ], [ 0.8085284233093262, 0.4138501286506653, 0.696388304233551 ], [ 0.686316192150116, 0.5843731760978699, 0.8248634338378906 ], [ 0.31368377804756165, 0.4156268537044525, 0.17513658106327057 ] ]
{ "a": 4.934800148010254, "b": 4.915501594543457, "c": 4.947884559631348, "alpha": 90, "beta": 108.42180633544922, "gamma": 90 }
14
RhN2
hard_negative
false
null
0
0.116564
0.116564
true
[ "metallic" ]
null
mp-28319
[ "I", "Pt" ]
[ 78, 78, 78, 78, 53, 53, 53, 53, 53, 53, 53, 53 ]
12
2
[ [ 0.22847126424312592, 0.6299645304679871, 0.4996807873249054 ], [ 0.7715287208557129, 0.12996453046798706, 0.00031920999754220247 ], [ 0.7715287208557129, 0.37003546953201294, 0.5003191828727722 ], [ 0.22847126424312592, 0.8700354695320129, 0.9996808171272278 ], [ 0.4467456340789795, 0.8239569664001465, 0.74187171459198 ], [ 0.5532543659210205, 0.3239569365978241, 0.75812828540802 ], [ 0.5532543659210205, 0.1760430485010147, 0.25812825560569763 ], [ 0.4467456340789795, 0.6760430335998535, 0.24187174439430237 ], [ 0.9827850461006165, 0.9243268370628357, 0.22577258944511414 ], [ 0.017214959487318993, 0.4243268668651581, 0.27422741055488586 ], [ 0.017214959487318993, 0.07567314058542252, 0.7742273807525635 ], [ 0.9827850461006165, 0.5756731629371643, 0.7257726192474365 ] ]
{ "a": 6.801551342010498, "b": 8.917450904846191, "c": 7.024057865142822, "alpha": 90, "beta": 103.28054809570312, "gamma": 90 }
14
PtI2
general_inorganic
false
null
1.2328
0
-0.415802
false
[ "halide" ]
null
mp-28338
[ "O", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 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 ]
72
2
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{ "a": 7.150650978088379, "b": 17.845998764038086, "c": 9.94430160522461, "alpha": 90, "beta": 100.7758560180664, "gamma": 90 }
14
Mn2O7
general_inorganic
false
null
1.8242
0.334611
-0.880407
false
[ "oxide" ]
null
mp-28366
[ "B", "Gd" ]
[ 64, 64, 64, 64, 64, 64, 64, 64, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
28
2
[ [ 0.7592625021934509, 0.3153996169567108, 0.7444943189620972 ], [ 0.24073751270771027, 0.8153996467590332, 0.7555056810379028 ], [ 0.24073751270771027, 0.6846003532409668, 0.2555057108402252 ], [ 0.7592625021934509, 0.18460038304328918, 0.24449430406093597 ], [ 0.767116367816925, 0.6915018558502197, 0.3709949553012848 ], [ 0.23288361728191376, 0.19150187075138092, 0.1290050446987152 ], [ 0.23288361728191376, 0.3084981441497803, 0.6290050745010376 ], [ 0.767116367816925, 0.8084981441497803, 0.8709949254989624 ], [ 0.31532028317451477, 0.5015608072280884, 0.9616255164146423 ], [ 0.6846797466278076, 0.001560830045491457, 0.5383744835853577 ], [ 0.6846797466278076, 0.49843916296958923, 0.03837449848651886 ], [ 0.31532028317451477, 0.9984391927719116, 0.46162548661231995 ], [ 0.9233204126358032, 0.4924580752849579, 0.07177785784006119 ], [ 0.07667960971593857, 0.9924580454826355, 0.4282221496105194 ], [ 0.07667960971593857, 0.5075419545173645, 0.928222119808197 ], [ 0.9233204126358032, 0.007541929837316275, 0.571777880191803 ], [ 0.4971381425857544, 0.3270520269870758, 0.9604590535163879 ], [ 0.5028618574142456, 0.8270519971847534, 0.5395409464836121 ], [ 0.5028618574142456, 0.6729480028152466, 0.039540939033031464 ], [ 0.4971381425857544, 0.1729479730129242, 0.46045905351638794 ], [ 0.49880242347717285, 0.9096423387527466, 0.0900624617934227 ], [ 0.5011975765228271, 0.4096423387527466, 0.4099375307559967 ], [ 0.5011975765228271, 0.09035766869783401, 0.9099375605583191 ], [ 0.49880242347717285, 0.5903576612472534, 0.5900624394416809 ], [ 0.4968465268611908, 0.9613927006721497, 0.3265526592731476 ], [ 0.5031534433364868, 0.46139270067214966, 0.17344732582569122 ], [ 0.5031534433364868, 0.03860729932785034, 0.67344731092453 ], [ 0.4968465268611908, 0.5386072993278503, 0.82655268907547 ] ]
{ "a": 7.1448774337768555, "b": 7.156538009643555, "c": 7.180843830108643, "alpha": 90, "beta": 102.45951843261719, "gamma": 90 }
14
Gd2B5
hard_negative
false
null
0
0
-0.613703
true
[ "metallic" ]
null
mp-28391
[ "Si", "Cl" ]
[ 14, 14, 14, 14, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
20
2
[ [ 0.2494754195213318, 0.9287078380584717, 0.35609200596809387 ], [ 0.7505245804786682, 0.4287078082561493, 0.14390799403190613 ], [ 0.7505245804786682, 0.07129217684268951, 0.6439080238342285 ], [ 0.2494754195213318, 0.5712921619415283, 0.8560919761657715 ], [ 0.4111991226673126, 0.07597670704126358, 0.30165523290634155 ], [ 0.5888009071350098, 0.5759767293930054, 0.19834476709365845 ], [ 0.5888009071350098, 0.9240232706069946, 0.6983447670936584 ], [ 0.4111991226673126, 0.424023300409317, 0.8016552329063416 ], [ 0.08091103285551071, 0.9328281879425049, 0.19373512268066406 ], [ 0.9190889596939087, 0.43282821774482727, 0.30626487731933594 ], [ 0.9190889596939087, 0.06717178970575333, 0.8062648773193359 ], [ 0.08091103285551071, 0.5671718120574951, 0.6937351226806641 ], [ 0.20199719071388245, 0.07489822059869766, 0.5200633406639099 ], [ 0.7980028390884399, 0.5748982429504395, 0.9799366593360901 ], [ 0.7980028390884399, 0.9251017570495605, 0.4799366295337677 ], [ 0.20199719071388245, 0.42510178685188293, 0.020063359290361404 ], [ 0.3051374554634094, 0.6319424510002136, 0.40792715549468994 ], [ 0.6948625445365906, 0.13194243609905243, 0.09207285195589066 ], [ 0.6948625445365906, 0.36805757880210876, 0.5920728445053101 ], [ 0.3051374554634094, 0.8680575489997864, 0.9079271554946899 ] ]
{ "a": 9.791165351867676, "b": 6.439010143280029, "c": 9.891949653625488, "alpha": 90, "beta": 103.31057739257812, "gamma": 90 }
14
SiCl4
general_inorganic
false
null
5.5658
0
-1.351782
false
[ "halide" ]
null
mp-2858
[ "O", "Zr" ]
[ 40, 40, 40, 40, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.27630916237831116, 0.04214657098054886, 0.20959758758544922 ], [ 0.27630916237831116, 0.45785343647003174, 0.7095975875854492 ], [ 0.7236908078193665, 0.5421465635299683, 0.2904024124145508 ], [ 0.7236908078193665, 0.9578534364700317, 0.7904024124145508 ], [ 0.9307913780212402, 0.8337119221687317, 0.15617187321186066 ], [ 0.9307913780212402, 0.6662880778312683, 0.6561718583106995 ], [ 0.4493030309677124, 0.7425795793533325, 0.9786043167114258 ], [ 0.5506969690322876, 0.24257956445217133, 0.5213956832885742 ], [ 0.4493030309677124, 0.7574204206466675, 0.4786043167114258 ], [ 0.5506969690322876, 0.25742045044898987, 0.021395670250058174 ], [ 0.06920859962701797, 0.3337119519710541, 0.34382814168930054 ], [ 0.06920859962701797, 0.16628806293010712, 0.8438281416893005 ] ]
{ "a": 5.153987884521484, "b": 5.228108882904053, "c": 5.329696178436279, "alpha": 90, "beta": 99.43692016601562, "gamma": 90 }
14
ZrO2
general_inorganic
false
null
3.5322
0
-3.813618
false
[ "oxide" ]
null
mp-28860
[ "P", "Se" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
28
2
[ [ 0.6886711716651917, 0.665554404258728, 0.7229201793670654 ], [ 0.8113288283348083, 0.16555443406105042, 0.2770797908306122 ], [ 0.31132885813713074, 0.3344455659389496, 0.2770797908306122 ], [ 0.18867115676403046, 0.834445595741272, 0.7229201793670654 ], [ 0.29893383383750916, 0.5499183535575867, 0.7178088426589966 ], [ 0.20106618106365204, 0.04991834983229637, 0.2821911871433258 ], [ 0.7010661959648132, 0.45008164644241333, 0.2821911871433258 ], [ 0.7989338040351868, 0.9500816464424133, 0.7178088426589966 ], [ 0.34535446763038635, 0.689857542514801, 0.4424842894077301 ], [ 0.15464553236961365, 0.18985755741596222, 0.5575156807899475 ], [ 0.6546455025672913, 0.310142457485199, 0.5575156807899475 ], [ 0.8453544974327087, 0.810142457485199, 0.4424842894077301 ], [ 0.07021789252758026, 0.6051782965660095, 0.4334537386894226 ], [ 0.42978212237358093, 0.10517828911542892, 0.5665462613105774 ], [ 0.9297820925712585, 0.3948217034339905, 0.5665462613105774 ], [ 0.5702179074287415, 0.8948217034339905, 0.4334537386894226 ], [ 0.33765339851379395, 0.6051838397979736, 0.9999154806137085 ], [ 0.16234658658504486, 0.10518381744623184, 0.00008450000314041972 ], [ 0.662346601486206, 0.39481619000434875, 0.00008450000314041972 ], [ 0.837653398513794, 0.8948161602020264, 0.9999154806137085 ], [ 0.6125471591949463, 0.6891545653343201, 0.00016943000082392246 ], [ 0.8874528408050537, 0.18915455043315887, 0.9998305439949036 ], [ 0.3874528706073761, 0.3108454644680023, 0.9998305439949036 ], [ 0.1125471368432045, 0.8108454346656799, 0.00016943000082392246 ], [ 0.6789042353630066, 0.5585789084434509, 0.7244803309440613 ], [ 0.8210957646369934, 0.05857887864112854, 0.27551963925361633 ], [ 0.3210957646369934, 0.44142112135887146, 0.27551963925361633 ], [ 0.17890425026416779, 0.9414210915565491, 0.7244803309440613 ] ]
{ "a": 5.971004009246826, "b": 21.140724182128906, "c": 7.0815815925598145, "alpha": 90, "beta": 114.20506286621094, "gamma": 90 }
14
P2Se5
general_inorganic
false
null
1.3562
0.028156
-0.031329
false
null
null
mp-28885
[ "P", "Se" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
32
2
[ [ 0.23728454113006592, 0.9965773820877075, 0.8387085795402527 ], [ 0.7627154588699341, 0.4965774118900299, 0.6612914204597473 ], [ 0.7627154588699341, 0.003422599984332919, 0.16129140555858612 ], [ 0.23728454113006592, 0.5034226179122925, 0.3387085795402527 ], [ 0.3289899230003357, 0.8123845458030701, 0.7580685615539551 ], [ 0.6710100769996643, 0.31238454580307007, 0.7419314384460449 ], [ 0.6710100769996643, 0.18761543929576874, 0.24193142354488373 ], [ 0.3289899230003357, 0.6876154541969299, 0.25806859135627747 ], [ 0.1750299036502838, 0.1958865076303482, 0.5626266002655029 ], [ 0.8249700665473938, 0.695886492729187, 0.9373733997344971 ], [ 0.8249700665473938, 0.804113507270813, 0.43737339973449707 ], [ 0.1750299036502838, 0.3041134774684906, 0.06262660771608353 ], [ 0.32133251428604126, 0.3733670115470886, 0.6971657276153564 ], [ 0.6786674857139587, 0.8733670115470886, 0.8028342723846436 ], [ 0.6786674857139587, 0.6266329884529114, 0.30283427238464355 ], [ 0.32133251428604126, 0.12663297355175018, 0.19716571271419525 ], [ 0.17847001552581787, 0.5867967009544373, 0.6974177360534668 ], [ 0.8215299844741821, 0.08679669350385666, 0.8025822639465332 ], [ 0.8215299844741821, 0.41320329904556274, 0.3025822639465332 ], [ 0.17847001552581787, 0.9132032990455627, 0.197417750954628 ], [ 0.3031100630760193, 0.9551577568054199, 0.5789469480514526 ], [ 0.6968899369239807, 0.45515772700309753, 0.9210530519485474 ], [ 0.6968899369239807, 0.04484226927161217, 0.42105308175086975 ], [ 0.3031100630760193, 0.5448422431945801, 0.07894691824913025 ], [ 0.0676874965429306, 0.10642006248235703, 0.6716599464416504 ], [ 0.9323124885559082, 0.6064200401306152, 0.8283400535583496 ], [ 0.9323124885559082, 0.8935799598693848, 0.328340083360672 ], [ 0.0676874965429306, 0.3935799300670624, 0.1716599315404892 ], [ 0.3870314955711365, 0.2190397083759308, 0.8804949522018433 ], [ 0.6129685044288635, 0.7190397381782532, 0.6195050477981567 ], [ 0.6129685044288635, 0.7809602618217468, 0.11950503289699554 ], [ 0.3870314955711365, 0.2809602916240692, 0.38049498200416565 ] ]
{ "a": 11.617886543273926, "b": 7.360981464385986, "c": 11.974352836608887, "alpha": 90, "beta": 115.84627532958984, "gamma": 90 }
14
PSe
general_inorganic
false
null
2.2667
0
-0.090475
false
null
null
mp-28933
[ "O", "Br" ]
[ 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
40
2
[ [ 0.30892857909202576, 0.4965086579322815, 0.04590607061982155 ], [ 0.19107143580913544, 0.9965086579322815, 0.9540939331054688 ], [ 0.6910714507102966, 0.5034913420677185, 0.9540939331054688 ], [ 0.8089285492897034, 0.003491329960525036, 0.04590607061982155 ], [ 0.4797045588493347, 0.7889846563339233, 0.21974210441112518 ], [ 0.02029545046389103, 0.28898465633392334, 0.7802578806877136 ], [ 0.5202954411506653, 0.21101532876491547, 0.7802578806877136 ], [ 0.9797045588493347, 0.7110153436660767, 0.21974210441112518 ], [ 0.2596961259841919, 0.7955736517906189, 0.7767838835716248 ], [ 0.2403038591146469, 0.2955736815929413, 0.22321610152721405 ], [ 0.7403038740158081, 0.20442631840705872, 0.22321610152721405 ], [ 0.7596961259841919, 0.7044263482093811, 0.7767838835716248 ], [ 0.305625319480896, 0.7905028462409973, 0.5248467922210693 ], [ 0.194374680519104, 0.2905028760433197, 0.47515323758125305 ], [ 0.694374680519104, 0.2094971239566803, 0.47515323758125305 ], [ 0.805625319480896, 0.7094971537590027, 0.5248467922210693 ], [ 0.4423835873603821, 0.9074182510375977, 0.09780114144086838 ], [ 0.05761640891432762, 0.40741825103759766, 0.902198851108551 ], [ 0.5576164126396179, 0.09258175641298294, 0.902198851108551 ], [ 0.9423835873603821, 0.5925817489624023, 0.09780114144086838 ], [ 0.3174903988838196, 0.7769886255264282, 0.2565721571445465 ], [ 0.18250958621501923, 0.27698859572410583, 0.7434278130531311 ], [ 0.6825096011161804, 0.22301140427589417, 0.7434278130531311 ], [ 0.8174903988838196, 0.7230113744735718, 0.2565721571445465 ], [ 0.49634453654289246, 0.5687326788902283, 0.15809482336044312 ], [ 0.003655449952930212, 0.06873267143964767, 0.8419051766395569 ], [ 0.5036554336547852, 0.43126732110977173, 0.8419051766395569 ], [ 0.9963445663452148, 0.9312673211097717, 0.15809482336044312 ], [ 0.12061803042888641, 0.848422110080719, 0.4579770565032959 ], [ 0.3793819844722748, 0.3484221398830414, 0.5420229434967041 ], [ 0.8793819546699524, 0.1515778750181198, 0.5420229434967041 ], [ 0.6206180453300476, 0.651577889919281, 0.4579770565032959 ], [ 0.7936557531356812, 0.8394188284873962, 0.6537768244743347 ], [ 0.7063442468643188, 0.33941882848739624, 0.3462231755256653 ], [ 0.20634421706199646, 0.16058117151260376, 0.3462231755256653 ], [ 0.29365578293800354, 0.6605811715126038, 0.6537768244743347 ], [ 0.8999531269073486, 0.5367855429649353, 0.5887852907180786 ], [ 0.6000468730926514, 0.0367855504155159, 0.4112147092819214 ], [ 0.10004685074090958, 0.4632144570350647, 0.4112147092819214 ], [ 0.399953156709671, 0.9632144570350647, 0.5887852907180786 ] ]
{ "a": 8.8406982421875, "b": 7.766635417938232, "c": 11.741748809814453, "alpha": 90, "beta": 108.44401550292969, "gamma": 90 }
14
Br2O3
general_inorganic
false
null
1.7587
0
-0.198695
false
[ "oxide", "halide" ]
null
mp-29014
[ "P", "S" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
40
2
[ [ 0.7206510305404663, 0.9156703948974609, 0.8360308408737183 ], [ 0.2793489694595337, 0.41567039489746094, 0.6639691591262817 ], [ 0.2793489694595337, 0.08432959765195847, 0.16396912932395935 ], [ 0.7206510305404663, 0.5843296051025391, 0.33603087067604065 ], [ 0.7384130358695984, 0.9371465444564819, 0.5612020492553711 ], [ 0.261586993932724, 0.43714654445648193, 0.9387979507446289 ], [ 0.261586993932724, 0.06285346299409866, 0.4387979507446289 ], [ 0.7384130358695984, 0.5628534555435181, 0.06120206043124199 ], [ 0.7708718180656433, 0.10368628799915314, 0.6509528756141663 ], [ 0.2291281819343567, 0.6036862730979919, 0.8490471243858337 ], [ 0.2291281819343567, 0.8963137269020081, 0.34904715418815613 ], [ 0.7708718180656433, 0.39631369709968567, 0.15095284581184387 ], [ 0.161797896027565, 0.9531551599502563, 0.7546213865280151 ], [ 0.8382021188735962, 0.45315515995025635, 0.7453786134719849 ], [ 0.8382021188735962, 0.04684484004974365, 0.24537861347198486 ], [ 0.161797896027565, 0.5468448400497437, 0.25462138652801514 ], [ 0.016955910250544548, 0.8936817646026611, 0.8830442428588867 ], [ 0.9830440878868103, 0.39368176460266113, 0.6169557571411133 ], [ 0.9830440878868103, 0.10631824284791946, 0.11695577204227448 ], [ 0.016955910250544548, 0.6063182353973389, 0.3830442428588867 ], [ 0.6068596839904785, 0.8469160795211792, 0.6725622415542603 ], [ 0.3931403160095215, 0.3469160497188568, 0.8274377584457397 ], [ 0.3931403160095215, 0.1530839502811432, 0.32743775844573975 ], [ 0.6068596839904785, 0.6530839204788208, 0.17256225645542145 ], [ 0.6544445157051086, 0.07790940999984741, 0.7978197932243347 ], [ 0.34555548429489136, 0.5779094099998474, 0.7021802067756653 ], [ 0.34555548429489136, 0.9220905900001526, 0.20218020677566528 ], [ 0.6544445157051086, 0.4220905900001526, 0.2978197932243347 ], [ 0.6150490045547485, 0.8571557402610779, 0.95786452293396 ], [ 0.3849509656429291, 0.3571557402610779, 0.54213547706604 ], [ 0.3849509656429291, 0.14284425973892212, 0.04213549941778183 ], [ 0.6150490045547485, 0.6428442597389221, 0.4578644931316376 ], [ 0.025019129738211632, 0.8801276087760925, 0.5980685949325562 ], [ 0.974980890750885, 0.38012760877609253, 0.9019314050674438 ], [ 0.974980890750885, 0.11987237632274628, 0.40193143486976624 ], [ 0.025019129738211632, 0.6198723912239075, 0.09806858003139496 ], [ 0.069241002202034, 0.11158744245767593, 0.7179555296897888 ], [ 0.9307590126991272, 0.6115874648094177, 0.7820444703102112 ], [ 0.9307590126991272, 0.8884125351905823, 0.28204450011253357 ], [ 0.069241002202034, 0.38841256499290466, 0.21795549988746643 ] ]
{ "a": 7.163573741912842, "b": 12.468013763427734, "c": 11.830636024475098, "alpha": 90, "beta": 102.95763397216797, "gamma": 90 }
14
P2S3
general_inorganic
false
null
2.5064
0.011436
-0.197981
false
[ "sulfide" ]
null
mp-2913080
[ "Br", "Bi" ]
[ 83, 83, 83, 83, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
16
2
[ [ 0.5036685466766357, 0.33327531814575195, 0.0015235700411722064 ], [ 0.9963314533233643, 0.833275318145752, 0.9984764456748962 ], [ 0.0036685399245470762, 0.16672469675540924, 0.0015235700411722064 ], [ 0.49633145332336426, 0.666724681854248, 0.9984764456748962 ], [ 0.7579219937324524, 0.18094147741794586, 0.23199482262134552 ], [ 0.7117010951042175, 0.5014033317565918, 0.23064161837100983 ], [ 0.7516688108444214, 0.32096758484840393, 0.7730994820594788 ], [ 0.7483311891555786, 0.8209676146507263, 0.22690050303936005 ], [ 0.7882989048957825, 0.0014033600455150008, 0.7693583965301514 ], [ 0.2579220235347748, 0.31905853748321533, 0.23199482262134552 ], [ 0.7420780062675476, 0.6809414625167847, 0.7680051922798157 ], [ 0.21170109510421753, 0.9985966682434082, 0.23064161837100983 ], [ 0.2516688108444214, 0.17903241515159607, 0.7730994820594788 ], [ 0.2483312040567398, 0.6790323853492737, 0.22690050303936005 ], [ 0.28829890489578247, 0.4985966384410858, 0.7693583965301514 ], [ 0.24207797646522522, 0.8190585374832153, 0.7680051922798157 ] ]
{ "a": 7.40032958984375, "b": 12.795756340026855, "c": 7.67169713973999, "alpha": 90, "beta": 107.84699249267578, "gamma": 90 }
14
BiBr3
general_inorganic
false
null
2.8826
0
-1.172513
false
[ "halide" ]
null
mp-29147
[ "Cl", "Mo" ]
[ 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 ]
48
2
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{ "a": 9.399724006652832, "b": 11.691739082336426, "c": 12.2011079788208, "alpha": 90, "beta": 109.05866241455078, "gamma": 90 }
14
MoCl5
hard_negative
false
null
0
0.019491
-0.916417
true
[ "halide", "metallic" ]
null
mp-29179
[ "Cl", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
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{ "a": 9.630475044250488, "b": 4.324574947357178, "c": 15.984443664550781, "alpha": 90, "beta": 90.04756927490234, "gamma": 90 }
14
SnCl2
general_inorganic
false
null
3.1002
0
-1.055039
false
[ "halide" ]
null
mp-29281
[ "P", "Th" ]
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156
2
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{ "a": 17.422815322875977, "b": 10.16134262084961, "c": 19.2945556640625, "alpha": 90, "beta": 117.3984603881836, "gamma": 90 }
14
Th2P11
general_inorganic
false
null
0.3234
0.026123
-0.553078
false
null
null
mp-29369
[ "F", "Sb" ]
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144
2
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{ "a": 8.683518409729004, "b": 13.735206604003906, "c": 20.351999282836914, "alpha": 90, "beta": 99.7954330444336, "gamma": 90 }
14
Sb7F29
general_inorganic
false
null
3.7106
0
-2.64493
false
[ "halide" ]
null
mp-29502
[ "Al", "Te" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
40
2
[ [ 0.4194363057613373, 0.2508048415184021, 0.6918516159057617 ], [ 0.5805636644363403, 0.7508048415184021, 0.8081483840942383 ], [ 0.5805636644363403, 0.7491951584815979, 0.3081483840942383 ], [ 0.4194363057613373, 0.2491951584815979, 0.1918516308069229 ], [ 0.9296959638595581, 0.0929698795080185, 0.6800566911697388 ], [ 0.07030404359102249, 0.5929698944091797, 0.8199433088302612 ], [ 0.07030404359102249, 0.9070301055908203, 0.3199433386325836 ], [ 0.9296959638595581, 0.4070301055908203, 0.18005667626857758 ], [ 0.9213554859161377, 0.40906307101249695, 0.6969006657600403 ], [ 0.0786445215344429, 0.9090631008148193, 0.8030993342399597 ], [ 0.0786445215344429, 0.5909368991851807, 0.3030993342399597 ], [ 0.9213554859161377, 0.09093692153692245, 0.19690066576004028 ], [ 0.5695009827613831, 0.06836742162704468, 0.814087986946106 ], [ 0.43049898743629456, 0.5683674216270447, 0.685912013053894 ], [ 0.43049898743629456, 0.9316325783729553, 0.18591204285621643 ], [ 0.5695009827613831, 0.4316325783729553, 0.31408795714378357 ], [ 0.0888805016875267, 0.2570299506187439, 0.6086855530738831 ], [ 0.9111195206642151, 0.7570299506187439, 0.8913144469261169 ], [ 0.9111195206642151, 0.7429700493812561, 0.39131444692611694 ], [ 0.0888805016875267, 0.2429700642824173, 0.10868555307388306 ], [ 0.42096763849258423, 0.23791807889938354, 0.8643257021903992 ], [ 0.5790323615074158, 0.7379180788993835, 0.6356742978096008 ], [ 0.5790323615074158, 0.7620819211006165, 0.13567429780960083 ], [ 0.42096763849258423, 0.26208192110061646, 0.36432570219039917 ], [ 0.924512505531311, 0.08286020159721375, 0.8610363006591797 ], [ 0.07548747956752777, 0.5828601717948914, 0.6389636993408203 ], [ 0.07548747956752777, 0.9171398282051086, 0.1389637142419815 ], [ 0.924512505531311, 0.41713979840278625, 0.3610362708568573 ], [ 0.9186968207359314, 0.423761248588562, 0.8694756031036377 ], [ 0.081303171813488, 0.923761248588562, 0.6305243968963623 ], [ 0.081303171813488, 0.576238751411438, 0.1305243819952011 ], [ 0.9186968207359314, 0.07623875141143799, 0.3694756329059601 ], [ 0.5925760865211487, 0.4064391851425171, 0.6114659309387207 ], [ 0.40742388367652893, 0.9064391851425171, 0.8885340690612793 ], [ 0.40742388367652893, 0.5935608148574829, 0.3885340690612793 ], [ 0.5925760865211487, 0.09356082230806351, 0.1114659309387207 ], [ 0.5748751163482666, 0.07779131829738617, 0.6329754590988159 ], [ 0.4251249134540558, 0.5777913331985474, 0.8670245409011841 ], [ 0.4251249134540558, 0.9222086668014526, 0.36702457070350647 ], [ 0.5748751163482666, 0.42220866680145264, 0.13297542929649353 ] ]
{ "a": 7.2479729652404785, "b": 13.038472175598145, "c": 14.774264335632324, "alpha": 90, "beta": 90.23019409179688, "gamma": 90 }
14
Al2Te3
general_inorganic
false
null
1.854
0
-0.559025
false
null
null
mp-29504
[ "F", "Cl" ]
[ 17, 17, 17, 17, 9, 9, 9, 9 ]
8
2
[ [ 0.8375062346458435, 0.48989617824554443, 0.7073184847831726 ], [ 0.1624937355518341, 0.9898961782455444, 0.7926815152168274 ], [ 0.1624937355518341, 0.5101038217544556, 0.2926815450191498 ], [ 0.8375062346458435, 0.010103830136358738, 0.20731845498085022 ], [ 0.620929479598999, 0.22001482546329498, 0.6491891145706177 ], [ 0.379070520401001, 0.7200148105621338, 0.8508108854293823 ], [ 0.379070520401001, 0.7799851894378662, 0.3508109152317047 ], [ 0.620929479598999, 0.2799851596355438, 0.1491890847682953 ] ]
{ "a": 6.246156692504883, "b": 3.792729377746582, "c": 6.492382526397705, "alpha": 90, "beta": 104.68761444091797, "gamma": 90 }
14
ClF
general_inorganic
false
null
2.0897
0.071231
-0.340964
false
[ "halide" ]
null
mp-29657
[ "Na", "Ge" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.5486024618148804, 0.8610081076622009, 0.14237020909786224 ], [ 0.9513975381851196, 0.36100807785987854, 0.8576297760009766 ], [ 0.45139750838279724, 0.13899192214012146, 0.8576297760009766 ], [ 0.04860249161720276, 0.6389918923377991, 0.14237020909786224 ], [ 0.3982604444026947, 0.814560055732727, 0.39327263832092285 ], [ 0.10173957049846649, 0.31456002593040466, 0.6067273616790771 ], [ 0.6017395853996277, 0.18543995916843414, 0.6067273616790771 ], [ 0.8982604146003723, 0.685439944267273, 0.39327263832092285 ], [ 0.7656188607215881, 0.16134117543697357, 0.398599237203598 ], [ 0.7343811392784119, 0.6613411903381348, 0.6014007925987244 ], [ 0.23438110947608948, 0.8386588096618652, 0.6014007925987244 ], [ 0.2656188905239105, 0.33865880966186523, 0.398599237203598 ], [ 0.2299877405166626, 0.07173441350460052, 0.09455756843090057 ], [ 0.2700122594833374, 0.5717344284057617, 0.9054424166679382 ], [ 0.7700122594833374, 0.9282655715942383, 0.9054424166679382 ], [ 0.7299877405166626, 0.42826560139656067, 0.09455756843090057 ], [ 0.48888811469078064, 0.31308719515800476, 0.12110678106546402 ], [ 0.011111879721283913, 0.8130872249603271, 0.8788931965827942 ], [ 0.511111855506897, 0.6869127750396729, 0.8788931965827942 ], [ 0.988888144493103, 0.18691278994083405, 0.12110678106546402 ], [ 0.4762020707130432, 0.20896561443805695, 0.32404136657714844 ], [ 0.02379791997373104, 0.7089655995368958, 0.6759586334228516 ], [ 0.5237979292869568, 0.7910344004631042, 0.6759586334228516 ], [ 0.9762020707130432, 0.29103437066078186, 0.32404136657714844 ], [ 0.5964045524597168, 0.5299785733222961, 0.3213067948818207 ], [ 0.9035954475402832, 0.029978590086102486, 0.6786932349205017 ], [ 0.4035954475402832, 0.47002139687538147, 0.6786932349205017 ], [ 0.0964045524597168, 0.9700214266777039, 0.3213067948818207 ], [ 0.3447916805744171, 0.5138278603553772, 0.19473418593406677 ], [ 0.15520833432674408, 0.013827869668602943, 0.8052658438682556 ], [ 0.6552083492279053, 0.4861721396446228, 0.8052658438682556 ], [ 0.8447916507720947, 0.9861721396446228, 0.19473418593406677 ] ]
{ "a": 11.340285301208496, "b": 6.678062915802002, "c": 11.683493614196777, "alpha": 90, "beta": 115.7506103515625, "gamma": 90 }
14
NaGe
general_inorganic
false
null
0.6652
0
-0.214526
false
null
null
mp-29767
[ "Se", "Pt" ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 34, 34, 34, 34, 34, 34, 34, 34 ]
18
2
[ [ 0.3315805196762085, 0.6681276559829712, 0.0023791000712662935 ], [ 0.6684194803237915, 0.16812768578529358, 0.49762091040611267 ], [ 0.6684194803237915, 0.3318723142147064, 0.9976208806037903 ], [ 0.3315805196762085, 0.8318723440170288, 0.5023791193962097 ], [ 0.22287340462207794, 0.33812081813812256, 0.17290158569812775 ], [ 0.7771266102790833, 0.8381208181381226, 0.32709839940071106 ], [ 0.7771266102790833, 0.6618791818618774, 0.8270984292030334 ], [ 0.22287340462207794, 0.16187916696071625, 0.6729015707969666 ], [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.9110848307609558, 0.6352234482765198, 0.1378987729549408 ], [ 0.08891519159078598, 0.13522343337535858, 0.3621012270450592 ], [ 0.08891519159078598, 0.3647765517234802, 0.8621012568473816 ], [ 0.9110848307609558, 0.8647765517234802, 0.6378987431526184 ], [ 0.5138518810272217, 0.03953634947538376, 0.14426110684871674 ], [ 0.48614808917045593, 0.5395363569259644, 0.35573887825012207 ], [ 0.48614808917045593, 0.9604636430740356, 0.8557388782501221 ], [ 0.5138518810272217, 0.46046364307403564, 0.6442611217498779 ] ]
{ "a": 6.613219738006592, "b": 4.659764766693115, "c": 11.210465431213379, "alpha": 90, "beta": 101.5344009399414, "gamma": 90 }
14
Pt5Se4
hard_negative
false
null
0
0
-0.383305
true
[ "metallic" ]
null
mp-29907
[ "Pd", "Te" ]
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52
2
[ [ 0.24652397632598877, 0.9958286285400391, 0.14710082113742828 ], [ 0.7534760236740112, 0.49582865834236145, 0.3528991937637329 ], [ 0.7534760236740112, 0.004171350039541721, 0.8528991937637329 ], [ 0.24652397632598877, 0.5041713714599609, 0.6471008062362671 ], [ 0.29489678144454956, 0.4948880672454834, 0.11310388147830963 ], [ 0.7051032185554504, 0.9948880672454834, 0.38689613342285156 ], [ 0.7051032185554504, 0.5051119327545166, 0.8868961334228516 ], [ 0.29489678144454956, 0.005111929960548878, 0.6131038665771484 ], [ 0.04743510112166405, 0.7373780012130737, 0.3575359880924225 ], [ 0.9525648951530457, 0.23737801611423492, 0.1424640268087387 ], [ 0.9525648951530457, 0.2626219689846039, 0.6424640417098999 ], [ 0.04743510112166405, 0.7626219987869263, 0.8575359582901001 ], [ 0.461517870426178, 0.2481083869934082, 0.4335930347442627 ], [ 0.538482129573822, 0.7481083869934082, 0.0664069727063179 ], [ 0.538482129573822, 0.7518916130065918, 0.5664069652557373 ], [ 0.461517870426178, 0.2518916130065918, 0.9335930347442627 ], [ 0.20654620230197906, 0.6778020858764648, 0.10474137216806412 ], [ 0.7934538125991821, 0.17780205607414246, 0.3952586352825165 ], [ 0.7934538125991821, 0.32219794392585754, 0.8952586054801941 ], [ 0.20654620230197906, 0.8221979141235352, 0.6047413945198059 ], [ 0.27584922313690186, 0.3064999282360077, 0.17571093142032623 ], [ 0.7241507768630981, 0.8064999580383301, 0.32428908348083496 ], [ 0.7241507768630981, 0.6935000419616699, 0.824289083480835 ], [ 0.27584922313690186, 0.19350005686283112, 0.675710916519165 ], [ 0.041198138147592545, 0.9381607174873352, 0.38744881749153137 ], [ 0.9588018655776978, 0.4381607174873352, 0.11255116760730743 ], [ 0.9588018655776978, 0.06183928996324539, 0.6125511527061462 ], [ 0.041198138147592545, 0.5618392825126648, 0.8874488472938538 ], [ 0.11000730097293854, 0.5475329160690308, 0.35838237404823303 ], [ 0.8899927139282227, 0.04753290116786957, 0.14161762595176697 ], [ 0.8899927139282227, 0.4524671137332916, 0.6416176557540894 ], [ 0.11000730097293854, 0.9524670839309692, 0.8583823442459106 ], [ 0.011343509890139103, 0.3492608964443207, 0.39126595854759216 ], [ 0.9886564612388611, 0.8492609262466431, 0.10873402655124664 ], [ 0.9886564612388611, 0.6507390737533569, 0.6087340116500854 ], [ 0.011343509890139103, 0.15073910355567932, 0.8912659883499146 ], [ 0.16856324672698975, 0.14147217571735382, 0.3621910512447357 ], [ 0.8314367532730103, 0.6414721608161926, 0.1378089338541031 ], [ 0.8314367532730103, 0.8585278391838074, 0.6378089189529419 ], [ 0.16856324672698975, 0.358527809381485, 0.8621910810470581 ], [ 0.3453170657157898, 0.8286826014518738, 0.298418253660202 ], [ 0.6546829342842102, 0.3286826014518738, 0.20158174633979797 ], [ 0.6546829342842102, 0.17131739854812622, 0.7015817165374756 ], [ 0.3453170657157898, 0.6713173985481262, 0.7984182834625244 ], [ 0.5014774203300476, 0.6314976215362549, 0.30667898058891296 ], [ 0.49852254986763, 0.1314976066350937, 0.19332100450992584 ], [ 0.49852254986763, 0.3685023784637451, 0.6933209896087646 ], [ 0.5014774203300476, 0.8685023784637451, 0.8066790103912354 ], [ 0.41578567028045654, 0.43527042865753174, 0.39424270391464233 ], [ 0.5842143297195435, 0.9352704286575317, 0.10575731098651886 ], [ 0.5842143297195435, 0.5647295713424683, 0.6057572960853577 ], [ 0.41578567028045654, 0.06472955644130707, 0.8942427039146423 ] ]
{ "a": 7.519758224487305, "b": 14.092286109924316, "c": 8.964423179626465, "alpha": 90, "beta": 91.59600067138672, "gamma": 90 }
14
Te4Pd9
hard_negative
false
null
0
0
-0.314602
true
[ "metallic" ]
null
mp-30086
[ "Cl", "Ge" ]
[ 32, 32, 32, 32, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
20
2
[ [ 0.252426415681839, 0.07485467195510864, 0.14204823970794678 ], [ 0.7475736141204834, 0.5748546719551086, 0.3579517602920532 ], [ 0.7475736141204834, 0.9251453280448914, 0.8579517602920532 ], [ 0.252426415681839, 0.42514532804489136, 0.6420482397079468 ], [ 0.194505512714386, 0.37958794832229614, 0.08692076802253723 ], [ 0.805494487285614, 0.8795879483222961, 0.41307923197746277 ], [ 0.805494487285614, 0.6204120516777039, 0.9130792021751404 ], [ 0.194505512714386, 0.12041203677654266, 0.5869207978248596 ], [ 0.3016928434371948, 0.575614869594574, 0.47196751832962036 ], [ 0.6983071565628052, 0.07561484724283218, 0.02803247980773449 ], [ 0.6983071565628052, 0.4243851602077484, 0.5280324816703796 ], [ 0.3016928434371948, 0.924385130405426, 0.9719675183296204 ], [ 0.4276232123374939, 0.4293322265148163, 0.810441255569458 ], [ 0.5723767876625061, 0.9293321967124939, 0.689558744430542 ], [ 0.5723767876625061, 0.5706678032875061, 0.18955877423286438 ], [ 0.4276232123374939, 0.07066778093576431, 0.3104412257671356 ], [ 0.08502039313316345, 0.5774139165878296, 0.6989061236381531 ], [ 0.9149796366691589, 0.0774139016866684, 0.8010938763618469 ], [ 0.9149796366691589, 0.4225861132144928, 0.30109384655952454 ], [ 0.08502039313316345, 0.9225860834121704, 0.19890613853931427 ] ]
{ "a": 9.872267723083496, "b": 6.557508945465088, "c": 9.979835510253906, "alpha": 90, "beta": 103.31307220458984, "gamma": 90 }
14
GeCl4
general_inorganic
false
null
4.1525
0
-1.004032
false
[ "halide" ]
null
mp-30092
[ "Cl", "Ti" ]
[ 22, 22, 22, 22, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
20
2
[ [ 0.3684055209159851, 0.5762276649475098, 0.7484620213508606 ], [ 0.1315944641828537, 0.07622765004634857, 0.2515379786491394 ], [ 0.6315944790840149, 0.4237723648548126, 0.2515379786491394 ], [ 0.8684055209159851, 0.9237723350524902, 0.7484620213508606 ], [ 0.19497846066951752, 0.574820876121521, 0.5713334083557129 ], [ 0.3050215542316437, 0.07482089847326279, 0.4286665618419647 ], [ 0.8050215244293213, 0.4251790940761566, 0.4286665618419647 ], [ 0.6949784755706787, 0.925179123878479, 0.5713334083557129 ], [ 0.9249880909919739, 0.6129446625709534, 0.8078426122665405 ], [ 0.5750119090080261, 0.11294464766979218, 0.19215740263462067 ], [ 0.07501187920570374, 0.38705533742904663, 0.19215740263462067 ], [ 0.42498812079429626, 0.8870553374290466, 0.8078426122665405 ], [ 0.8068065643310547, 0.07964523136615753, 0.9202857613563538 ], [ 0.6931934356689453, 0.5796452164649963, 0.07971420884132385 ], [ 0.1931934654712677, 0.9203547835350037, 0.07971420884132385 ], [ 0.3068065345287323, 0.42035478353500366, 0.9202857613563538 ], [ 0.04401028901338577, 0.07816208899021149, 0.6934114098548889 ], [ 0.4559897184371948, 0.5781620740890503, 0.3065885901451111 ], [ 0.9559897184371948, 0.9218379259109497, 0.3065885901451111 ], [ 0.5440102815628052, 0.4218378961086273, 0.6934114098548889 ] ]
{ "a": 9.86821460723877, "b": 6.605962753295898, "c": 9.87904167175293, "alpha": 90, "beta": 102.07347869873047, "gamma": 90 }
14
TiCl4
general_inorganic
false
null
3.4576
0
-1.725361
false
[ "halide" ]
null
mp-30233
[ "Na", "As" ]
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80
2
[ [ 0.5670268535614014, 0.29425016045570374, 0.7130967378616333 ], [ 0.9329731464385986, 0.7942501306533813, 0.2869032919406891 ], [ 0.43297311663627625, 0.7057498693466187, 0.2869032919406891 ], [ 0.06702686846256256, 0.20574983954429626, 0.7130967378616333 ], [ 0.34876367449760437, 0.8031855225563049, 0.7901367545127869 ], [ 0.15123632550239563, 0.30318552255630493, 0.20986327528953552 ], [ 0.6512362957000732, 0.19681447744369507, 0.20986327528953552 ], [ 0.8487637042999268, 0.6968144774436951, 0.7901367545127869 ], [ 0.36854857206344604, 0.4420052766799927, 0.06921528279781342 ], [ 0.13145142793655396, 0.9420052766799927, 0.9307847023010254 ], [ 0.631451427936554, 0.5579947233200073, 0.9307847023010254 ], [ 0.868548572063446, 0.05799473077058792, 0.06921528279781342 ], [ 0.6974785923957825, 0.43463850021362305, 0.5631073117256165 ], [ 0.8025214076042175, 0.934638500213623, 0.43689268827438354 ], [ 0.3025214374065399, 0.565361499786377, 0.43689268827438354 ], [ 0.19747856259346008, 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{ "a": 14.283120155334473, "b": 10.962945938110352, "c": 15.55052375793457, "alpha": 90, "beta": 115.97129821777344, "gamma": 90 }
14
Na3As7
general_inorganic
false
null
1.5304
0
-0.357266
false
null
null
mp-30529
[ "H", "B" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
64
2
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{ "a": 7.0070600509643555, "b": 8.873400688171387, "c": 12.211031913757324, "alpha": 90, "beta": 120.07170867919922, "gamma": 90 }
14
B5H11
general_inorganic
false
null
4.7917
0.022194
-0.049254
false
null
null
mp-30544
[ "O", "Mo" ]
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76
2
[ [ 0.17700299620628357, 0.7317759990692139, 0.2736240029335022 ], [ 0.822996973991394, 0.23177599906921387, 0.2263759970664978 ], [ 0.822996973991394, 0.26822400093078613, 0.7263759970664978 ], [ 0.17700299620628357, 0.7682240009307861, 0.7736240029335022 ], [ 0.5445060133934021, 0.23405200242996216, 0.31946098804473877 ], [ 0.4554939866065979, 0.7340520024299622, 0.18053899705410004 ], [ 0.4554939866065979, 0.7659479975700378, 0.6805390119552612 ], [ 0.5445060133934021, 0.26594799757003784, 0.8194609880447388 ], [ 0.915369987487793, 0.7305610179901123, 0.3696399927139282 ], [ 0.08462999761104584, 0.2305610030889511, 0.13036000728607178 ], [ 0.08462999761104584, 0.2694390118122101, 0.6303600072860718 ], [ 0.915369987487793, 0.7694389820098877, 0.8696399927139282 ], [ 0.2915180027484894, 0.23820500075817108, 0.41830798983573914 ], [ 0.708482027053833, 0.7382050156593323, 0.08169200271368027 ], [ 0.708482027053833, 0.7617949843406677, 0.5816919803619385 ], [ 0.2915180027484894, 0.2617950141429901, 0.9183080196380615 ], [ 0.6638399958610535, 0.7240260243415833, 0.4649690091609955 ], [ 0.33616000413894653, 0.22402599453926086, 0.035030998289585114 ], [ 0.33616000413894653, 0.27597400546073914, 0.5350310206413269 ], [ 0.6638399958610535, 0.7759739756584167, 0.9649689793586731 ], [ 0.010103000327944756, 0.46890899538993835, 0.25177299976348877 ], [ 0.9898970127105713, 0.9689090251922607, 0.24822700023651123 ], [ 0.9898970127105713, 0.5310909748077393, 0.7482270002365112 ], [ 0.010103000327944756, 0.031091000884771347, 0.7517729997634888 ], [ 0.6901959776878357, 0.2309589982032776, 0.27817800641059875 ], [ 0.3098039925098419, 0.7309589982032776, 0.22182199358940125 ], [ 0.3098039925098419, 0.7690410017967224, 0.7218220233917236 ], [ 0.6901959776878357, 0.2690410017967224, 0.7781779766082764 ], [ 0.3677389919757843, 0.00022400000307243317, 0.2993749976158142 ], [ 0.6322609782218933, 0.5002239942550659, 0.2006250023841858 ], [ 0.6322609782218933, 0.9997760057449341, 0.7006250023841858 ], [ 0.3677389919757843, 0.4997760057449341, 0.7993749976158142 ], [ 0.38931000232696533, 0.49283498525619507, 0.30247798562049866 ], [ 0.6106899976730347, 0.9928349852561951, 0.19752199947834015 ], [ 0.6106899976730347, 0.5071650147438049, 0.697521984577179 ], [ 0.38931000232696533, 0.007164999842643738, 0.802478015422821 ], [ 0.050533998757600784, 0.7347319722175598, 0.3272559940814972 ], [ 0.9494659900665283, 0.2347320020198822, 0.1727440059185028 ], [ 0.7618330121040344, 0.4698770046234131, 0.356020987033844 ], [ 0.9494659900665283, 0.2652679979801178, 0.6727439761161804 ], [ 0.21553899347782135, 0.25473400950431824, 0.9799519777297974 ], [ 0.7844610214233398, 0.7547339797019958, 0.5200480222702026 ], [ 0.7844610214233398, 0.7452660202980042, 0.020047999918460846 ], [ 0.21553899347782135, 0.24526600539684296, 0.47995200753211975 ], [ 0.4882639944553375, 0.5408030152320862, 0.950643002986908 ], [ 0.5117359757423401, 0.04080300033092499, 0.549356997013092 ], [ 0.5117359757423401, 0.4591970145702362, 0.04935700073838234 ], [ 0.4882639944553375, 0.9591969847679138, 0.45064300298690796 ], [ 0.5350540280342102, 0.05697000026702881, 0.9557700157165527 ], [ 0.4649460017681122, 0.5569700002670288, 0.5442299842834473 ], [ 0.4649460017681122, 0.9430299997329712, 0.04422999918460846 ], [ 0.5350540280342102, 0.4430299997329712, 0.45576998591423035 ], [ 0.8464530110359192, 0.7624040246009827, 0.9320340156555176 ], [ 0.153547003865242, 0.2624039947986603, 0.5679659843444824 ], [ 0.153547003865242, 0.23759600520133972, 0.06796599924564362 ], [ 0.8464530110359192, 0.7375959753990173, 0.4320339858531952 ], [ 0.11295399814844131, 0.49081099033355713, 0.9008049964904785 ], [ 0.8870459794998169, 0.9908109903335571, 0.5991950035095215 ], [ 0.8870459794998169, 0.5091890096664429, 0.09919500350952148 ], [ 0.11295399814844131, 0.009189000353217125, 0.4008049964904785 ], [ 0.14707300066947937, 0.9953200221061707, 0.9042580127716064 ], [ 0.852927029132843, 0.49531999230384827, 0.5957419872283936 ], [ 0.852927029132843, 0.004679999779909849, 0.09574200212955475 ], [ 0.14707300066947937, 0.5046799778938293, 0.40425801277160645 ], [ 0.4330019950866699, 0.26787298917770386, 0.876820981502533 ], [ 0.5669980049133301, 0.7678729891777039, 0.623179018497467 ], [ 0.5669980049133301, 0.7321270108222961, 0.12317900359630585 ], [ 0.4330019950866699, 0.23212699592113495, 0.37682101130485535 ], [ 0.7360000014305115, 0.5372689962387085, 0.8527010083198547 ], [ 0.2639999985694885, 0.037268999963998795, 0.6472989916801453 ], [ 0.2639999985694885, 0.4627310037612915, 0.14729900658130646 ], [ 0.7360000014305115, 0.9627310037612915, 0.35270100831985474 ], [ 0.7618330121040344, 0.030122999101877213, 0.856020987033844 ], [ 0.23816700279712677, 0.5301229953765869, 0.643979012966156 ], [ 0.23816700279712677, 0.9698770046234131, 0.1439789980649948 ], [ 0.050533998757600784, 0.7652680277824402, 0.8272560238838196 ] ]
{ "a": 6.854836940765381, "b": 5.569337844848633, "c": 32.12448501586914, "alpha": 90, "beta": 101.26664733886719, "gamma": 90 }
14
Mo5O14
hard_negative
false
null
0
0.005691
-1.935371
true
[ "oxide", "metallic" ]
null
mp-30590
[ "Cu", "La" ]
[ 57, 57, 57, 57, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
28
2
[ [ 0.26736220717430115, 0.5631164908409119, 0.26217469573020935 ], [ 0.7326378226280212, 0.06311648339033127, 0.23782530426979065 ], [ 0.7326378226280212, 0.43688350915908813, 0.737825334072113 ], [ 0.26736220717430115, 0.9368835091590881, 0.762174665927887 ], [ 0.008849339559674263, 0.8120572566986084, 0.43952518701553345 ], [ 0.9911506772041321, 0.312057226896286, 0.060474809259176254 ], [ 0.9911506772041321, 0.1879427582025528, 0.5604748129844666 ], [ 0.008849339559674263, 0.6879427433013916, 0.9395251870155334 ], [ 0.5008161067962646, 0.806274950504303, 0.4318106472492218 ], [ 0.49918389320373535, 0.3062749207019806, 0.0681893602013588 ], [ 0.49918389320373535, 0.19372506439685822, 0.5681893825531006 ], [ 0.5008161067962646, 0.693725049495697, 0.9318106174468994 ], [ 0.2366684228181839, 0.8582768440246582, 0.15227621793746948 ], [ 0.7633315920829773, 0.3582768440246582, 0.3477237820625305 ], [ 0.7633315920829773, 0.141723170876503, 0.8477237820625305 ], [ 0.2366684228181839, 0.6417231559753418, 0.6522762179374695 ], [ 0.24930112063884735, 0.2452939748764038, 0.817983090877533 ], [ 0.7506988644599915, 0.7452939748764038, 0.682016909122467 ], [ 0.7506988644599915, 0.7547060251235962, 0.18201692402362823 ], [ 0.24930112063884735, 0.2547060251235962, 0.31798306107521057 ], [ 0.2068684697151184, 0.40076619386672974, 0.5612587928771973 ], [ 0.7931315302848816, 0.9007661938667297, 0.9387412071228027 ], [ 0.7931315302848816, 0.5992338061332703, 0.4387412369251251 ], [ 0.2068684697151184, 0.09923379868268967, 0.061258770525455475 ], [ 0.2500379681587219, 0.4840548038482666, 0.9029572010040283 ], [ 0.7499620318412781, 0.9840548038482666, 0.5970427989959717 ], [ 0.7499620318412781, 0.5159451961517334, 0.09704279154539108 ], [ 0.2500379681587219, 0.015945209190249443, 0.4029572010040283 ] ]
{ "a": 5.0890727043151855, "b": 10.111172676086426, "c": 8.094797134399414, "alpha": 90, "beta": 92.857421875, "gamma": 90 }
14
LaCu6
hard_negative
false
null
0
0.011282
-0.114438
true
[ "metallic" ]
null
mp-30930
[ "Al", "I" ]
[ 13, 13, 13, 13, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
2
[ [ 0.1909494698047638, 0.003639979986473918, 0.04676467925310135 ], [ 0.8090505003929138, 0.5036399960517883, 0.45323532819747925 ], [ 0.8090505003929138, 0.9963600039482117, 0.9532353281974792 ], [ 0.1909494698047638, 0.49636003375053406, 0.5467646718025208 ], [ 0.32589924335479736, 0.7684543132781982, 0.2053101658821106 ], [ 0.6741007566452026, 0.26845431327819824, 0.2946898341178894 ], [ 0.6741007566452026, 0.23154568672180176, 0.7946898341178894 ], [ 0.32589924335479736, 0.7315456867218018, 0.7053101658821106 ], [ 0.320308655500412, 0.24484267830848694, 0.953382670879364 ], [ 0.6796913146972656, 0.7448427081108093, 0.546617329120636 ], [ 0.6796913146972656, 0.7551572918891907, 0.0466172993183136 ], [ 0.320308655500412, 0.25515732169151306, 0.4533827006816864 ], [ 0.0013041100464761257, 0.7785568237304688, 0.8865224719047546 ], [ 0.9986959099769592, 0.27855682373046875, 0.6134775280952454 ], [ 0.9986959099769592, 0.22144319117069244, 0.11347754299640656 ], [ 0.0013041100464761257, 0.7214431762695312, 0.38652247190475464 ] ]
{ "a": 9.85190486907959, "b": 6.312819004058838, "c": 12.263609886169434, "alpha": 90, "beta": 107.99967956542969, "gamma": 90 }
14
AlI3
general_inorganic
false
null
3.2639
0
-0.955214
false
[ "halide" ]
null
mp-30953
[ "Ga", "Br" ]
[ 31, 31, 31, 31, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
16
2
[ [ 0.19818395376205444, 0.0015108799561858177, 0.047504279762506485 ], [ 0.8018160462379456, 0.5015108585357666, 0.4524957239627838 ], [ 0.8018160462379456, 0.9984891414642334, 0.9524956941604614 ], [ 0.19818395376205444, 0.498489111661911, 0.5475043058395386 ], [ 0.3280576765537262, 0.7629169225692749, 0.20647667348384857 ], [ 0.6719423532485962, 0.2629169225692749, 0.2935233414173126 ], [ 0.6719423532485962, 0.2370830774307251, 0.7935233116149902 ], [ 0.3280576765537262, 0.7370830774307251, 0.7064766883850098 ], [ 0.32324662804603577, 0.24533390998840332, 0.9510219693183899 ], [ 0.6767533421516418, 0.7453339099884033, 0.5489780306816101 ], [ 0.6767533421516418, 0.7546660900115967, 0.04897800832986832 ], [ 0.32324662804603577, 0.2546660900115967, 0.4510219991207123 ], [ 0.00011231999815208837, 0.7798041105270386, 0.8872385025024414 ], [ 0.9998877048492432, 0.2798041105270386, 0.6127614974975586 ], [ 0.9998877048492432, 0.22019590437412262, 0.112761490046978 ], [ 0.00011231999815208837, 0.7201958894729614, 0.3872385025024414 ] ]
{ "a": 9.008606910705566, "b": 5.757535457611084, "c": 11.190411567687988, "alpha": 90, "beta": 107.76302337646484, "gamma": 90 }
14
GaBr3
general_inorganic
false
null
3.3559
0
-1.237541
false
[ "halide" ]
null
mp-30954
[ "Ga", "I" ]
[ 31, 31, 31, 31, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
16
2
[ [ 0.19471462070941925, 0.004244439769536257, 0.047975338995456696 ], [ 0.8052853941917419, 0.5042444467544556, 0.4520246684551239 ], [ 0.8052853941917419, 0.9957555532455444, 0.9520246386528015 ], [ 0.19471462070941925, 0.49575555324554443, 0.5479753613471985 ], [ 0.3311670124530792, 0.7658126950263977, 0.2083006650209427 ], [ 0.6688329577445984, 0.2658127248287201, 0.2916993498802185 ], [ 0.6688329577445984, 0.2341872751712799, 0.7916993498802185 ], [ 0.3311670124530792, 0.7341873049736023, 0.7083006501197815 ], [ 0.3230527341365814, 0.24845556914806366, 0.9517090320587158 ], [ 0.6769472360610962, 0.7484555840492249, 0.5482909679412842 ], [ 0.6769472360610962, 0.7515444159507751, 0.04829094931483269 ], [ 0.3230527341365814, 0.25154441595077515, 0.4517090618610382 ], [ 0.0013076700270175934, 0.7774656414985657, 0.885055422782898 ], [ 0.9986923336982727, 0.2774656414985657, 0.614944577217102 ], [ 0.9986923336982727, 0.22253437340259552, 0.11494456976652145 ], [ 0.0013076700270175934, 0.7225343585014343, 0.38505542278289795 ] ]
{ "a": 9.796076774597168, "b": 6.3038201332092285, "c": 12.156548500061035, "alpha": 90, "beta": 108.1103286743164, "gamma": 90 }
14
GaI3
general_inorganic
false
null
2.3721
0
-0.784129
false
[ "halide" ]
null
mp-30967
[ "Co", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
38
2
[ [ 0.23386399447917938, 0.29440000653266907, 0.46078699827194214 ], [ 0.7661359906196594, 0.7943999767303467, 0.03921300172805786 ], [ 0.5020210146903992, 0.15957500040531158, 0.34156298637390137 ], [ 0.49797898530960083, 0.6595749855041504, 0.15843699872493744 ], [ 0.49797898530960083, 0.8404250144958496, 0.6584370136260986 ], [ 0.5020210146903992, 0.3404250144958496, 0.8415629863739014 ], [ 0.8418880105018616, 0.9964450001716614, 0.6464719772338867 ], [ 0.15811200439929962, 0.4964450001716614, 0.8535280227661133 ], [ 0.15811200439929962, 0.0035550000611692667, 0.3535279929637909 ], [ 0.8418880105018616, 0.5035549998283386, 0.1464720070362091 ], [ 0.23386399447917938, 0.20559999346733093, 0.9607869982719421 ], [ 0.7661359906196594, 0.7056000232696533, 0.5392130017280579 ], [ 0.7678530216217041, 0.07148600369691849, 0.914376974105835 ], [ 0.2321469932794571, 0.5714859962463379, 0.585623025894165 ], [ 0.2321469932794571, 0.9285140037536621, 0.08562300354242325 ], [ 0.7678530216217041, 0.4285140037536621, 0.41437700390815735 ], [ 0.24861399829387665, 0.6991689801216125, 0.32361501455307007 ], [ 0.7513859868049622, 0.19916899502277374, 0.17638500034809113 ], [ 0.7513859868049622, 0.30083099007606506, 0.6763849854469299 ], [ 0.24861399829387665, 0.8008310198783875, 0.8236150145530701 ], [ 0.2621220052242279, 0.06966599822044373, 0.6912660002708435 ], [ 0.7378780245780945, 0.5696660280227661, 0.8087339997291565 ], [ 0.7378780245780945, 0.9303339719772339, 0.3087339997291565 ], [ 0.2621220052242279, 0.4303340017795563, 0.1912660002708435 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.9060230255126953, 0.3216100037097931, 0.9723380208015442 ], [ 0.09397699683904648, 0.8216099739074707, 0.5276619791984558 ], [ 0.09397699683904648, 0.6783900260925293, 0.027661999687552452 ], [ 0.9060230255126953, 0.1783899962902069, 0.4723379909992218 ], [ 0.4955900013446808, 0.5996689796447754, 0.9002699851989746 ], [ 0.5044100284576416, 0.09966900199651718, 0.5997300148010254 ], [ 0.5044100284576416, 0.4003309905529022, 0.0997299998998642 ], [ 0.4955900013446808, 0.9003310203552246, 0.4002699851989746 ], [ 0.09888499975204468, 0.18920199573040009, 0.1589139997959137 ], [ 0.9011150002479553, 0.6892020106315613, 0.3410860002040863 ], [ 0.9011150002479553, 0.8107979893684387, 0.8410859704017639 ], [ 0.09888499975204468, 0.3107979893684387, 0.6589140295982361 ] ]
{ "a": 8.318906784057617, "b": 11.303598403930664, "c": 11.080540657043457, "alpha": 90, "beta": 125.47720336914062, "gamma": 90 }
14
Tb12Co7
hard_negative
false
null
0
0
-0.148821
true
[ "metallic" ]
null
mp-30969
[ "Co", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
38
2
[ [ 0.2348490059375763, 0.2947379946708679, 0.46183499693870544 ], [ 0.7651510238647461, 0.7947379946708679, 0.03816499933600426 ], [ 0.5018540024757385, 0.1584639996290207, 0.3418070077896118 ], [ 0.4981459975242615, 0.6584640145301819, 0.15819300711154938 ], [ 0.4981459975242615, 0.8415359854698181, 0.6581929922103882 ], [ 0.5018540024757385, 0.3415359854698181, 0.8418070077896118 ], [ 0.8454319834709167, 0.9956750273704529, 0.6457099914550781 ], [ 0.15456800162792206, 0.4956749975681305, 0.8542900085449219 ], [ 0.15456800162792206, 0.00432500010356307, 0.3542900085449219 ], [ 0.8454319834709167, 0.5043249726295471, 0.14571000635623932 ], [ 0.2348490059375763, 0.20526200532913208, 0.9618350267410278 ], [ 0.7651510238647461, 0.7052620053291321, 0.5381649732589722 ], [ 0.76978600025177, 0.07196400314569473, 0.9135879874229431 ], [ 0.23021399974822998, 0.5719640254974365, 0.5864120125770569 ], [ 0.23021399974822998, 0.9280359745025635, 0.08641199767589569 ], [ 0.76978600025177, 0.42803600430488586, 0.4135879874229431 ], [ 0.24934899806976318, 0.6992700099945068, 0.3246319890022278 ], [ 0.7506510019302368, 0.19926999509334564, 0.17536799609661102 ], [ 0.7506510019302368, 0.30072999000549316, 0.6753680109977722 ], [ 0.24934899806976318, 0.8007299900054932, 0.8246319890022278 ], [ 0.2667109966278076, 0.07039900124073029, 0.6946009993553162 ], [ 0.7332890033721924, 0.5703989863395691, 0.8053990006446838 ], [ 0.7332890033721924, 0.9296010136604309, 0.30539900064468384 ], [ 0.2667109966278076, 0.4296010136604309, 0.19460099935531616 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.9088090062141418, 0.32600700855255127, 0.9704110026359558 ], [ 0.09119100123643875, 0.8260070085525513, 0.5295889973640442 ], [ 0.09119100123643875, 0.6739929914474487, 0.02958899922668934 ], [ 0.9088090062141418, 0.17399300634860992, 0.4704110026359558 ], [ 0.49345800280570984, 0.5987190008163452, 0.9002419710159302 ], [ 0.5065420269966125, 0.09871900081634521, 0.5997580289840698 ], [ 0.5065420269966125, 0.4012809991836548, 0.09975799918174744 ], [ 0.49345800280570984, 0.9012809991836548, 0.40024200081825256 ], [ 0.09812799841165543, 0.18902899324893951, 0.1573369950056076 ], [ 0.9018719792366028, 0.6890289783477783, 0.3426629900932312 ], [ 0.9018719792366028, 0.8109710216522217, 0.8426629900932312 ], [ 0.09812799841165543, 0.3109709918498993, 0.6573370099067688 ] ]
{ "a": 8.240686416625977, "b": 11.148638725280762, "c": 10.977181434631348, "alpha": 90, "beta": 125.1303482055664, "gamma": 90 }
14
Ho12Co7
hard_negative
false
null
0
0
-0.175436
true
[ "metallic" ]
null
mp-30970
[ "Co", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
38
2
[ [ 0.2354010045528412, 0.29486599564552307, 0.46252501010894775 ], [ 0.7645990252494812, 0.7948660254478455, 0.03747500106692314 ], [ 0.5018439888954163, 0.1578119993209839, 0.3419469892978668 ], [ 0.49815601110458374, 0.6578119993209839, 0.15805299580097198 ], [ 0.49815601110458374, 0.8421880006790161, 0.6580529808998108 ], [ 0.5018439888954163, 0.3421880006790161, 0.8419470191001892 ], [ 0.84722900390625, 0.9952160120010376, 0.6453070044517517 ], [ 0.15277099609375, 0.4952160120010376, 0.8546929955482483 ], [ 0.15277099609375, 0.004784000106155872, 0.3546929955482483 ], [ 0.84722900390625, 0.5047839879989624, 0.1453070044517517 ], [ 0.2354010045528412, 0.20513400435447693, 0.9625250101089478 ], [ 0.7645990252494812, 0.7051339745521545, 0.5374749898910522 ], [ 0.7708320021629333, 0.07225800305604935, 0.9132530093193054 ], [ 0.22916799783706665, 0.5722579956054688, 0.5867469906806946 ], [ 0.22916799783706665, 0.9277420043945312, 0.08674699813127518 ], [ 0.7708320021629333, 0.42774200439453125, 0.4132530093193054 ], [ 0.24960899353027344, 0.6993749737739563, 0.32506999373435974 ], [ 0.7503910064697266, 0.1993750035762787, 0.17493000626564026 ], [ 0.7503910064697266, 0.3006249964237213, 0.6749299764633179 ], [ 0.24960899353027344, 0.8006250262260437, 0.8250700235366821 ], [ 0.2691119909286499, 0.07090900093317032, 0.6965270042419434 ], [ 0.7308880090713501, 0.5709090232849121, 0.8034729957580566 ], [ 0.7308880090713501, 0.9290909767150879, 0.30347299575805664 ], [ 0.2691119909286499, 0.4290910065174103, 0.19652700424194336 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0, 0 ], [ 0.9103689789772034, 0.32902899384498596, 0.9692569971084595 ], [ 0.08963099867105484, 0.8290290236473083, 0.5307430028915405 ], [ 0.08963099867105484, 0.6709709763526917, 0.03074299916625023 ], [ 0.9103689789772034, 0.17097100615501404, 0.4692569971084595 ], [ 0.4922190010547638, 0.5981960296630859, 0.9001359939575195 ], [ 0.5077810287475586, 0.09819599986076355, 0.5998640060424805 ], [ 0.5077810287475586, 0.40180400013923645, 0.09986399859189987 ], [ 0.4922190010547638, 0.9018039703369141, 0.40013599395751953 ], [ 0.0975169986486435, 0.18936499953269958, 0.15639400482177734 ], [ 0.9024829864501953, 0.689365029335022, 0.34360599517822266 ], [ 0.9024829864501953, 0.810634970664978, 0.8436059951782227 ], [ 0.0975169986486435, 0.3106350004673004, 0.6563940048217773 ] ]
{ "a": 8.203474044799805, "b": 11.076383590698242, "c": 10.931049346923828, "alpha": 90, "beta": 124.95707702636719, "gamma": 90 }
14
Er12Co7
hard_negative
false
null
0
0
-0.202082
true
[ "metallic" ]
null
mp-31000
[ "N", "O" ]
[ 7, 7, 7, 7, 8, 8, 8, 8 ]
8
2
[ [ 0.1990469992160797, 0.12923100590705872, 0.9631649851799011 ], [ 0.8009529709815979, 0.6292309761047363, 0.5368350148200989 ], [ 0.8009529709815979, 0.8707690238952637, 0.03683499991893768 ], [ 0.1990469992160797, 0.3707689940929413, 0.4631649851799011 ], [ 0.24376699328422546, 0.8904709815979004, 0.08997099846601486 ], [ 0.7562329769134521, 0.3904710114002228, 0.41002899408340454 ], [ 0.7562329769134521, 0.10952900350093842, 0.9100289940834045 ], [ 0.24376699328422546, 0.6095290184020996, 0.5899710059165955 ] ]
{ "a": 6.153400897979736, "b": 3.4719650745391846, "c": 7.225205421447754, "alpha": 90, "beta": 118.54827880859375, "gamma": 90 }
14
NO
hard_negative
false
null
0
0.545235
0.030971
true
[ "oxide", "metallic" ]
null
mp-31104
[ "K", "Bi" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
32
2
[ [ 0.44672951102256775, 0.8605348467826843, 0.1506725251674652 ], [ 0.053270481526851654, 0.3605348765850067, 0.8493275046348572 ], [ 0.5532704591751099, 0.1394651234149933, 0.8493275046348572 ], [ 0.9467295408248901, 0.6394651532173157, 0.1506725251674652 ], [ 0.3087555170059204, 0.5728195905685425, 0.3458864390850067 ], [ 0.1912444829940796, 0.07281959801912308, 0.6541135907173157 ], [ 0.6912444829940796, 0.4271804094314575, 0.6541135907173157 ], [ 0.8087555170059204, 0.9271804094314575, 0.3458864390850067 ], [ 0.4623152017593384, 0.8006256818771362, 0.6043424010276794 ], [ 0.03768479824066162, 0.30062568187713623, 0.39565759897232056 ], [ 0.5376847982406616, 0.19937430322170258, 0.39565759897232056 ], [ 0.9623152017593384, 0.6993743181228638, 0.6043424010276794 ], [ 0.3531039357185364, 0.6183030009269714, 0.8798023462295532 ], [ 0.14689606428146362, 0.11830303072929382, 0.12019764631986618 ], [ 0.6468960642814636, 0.3816969692707062, 0.12019764631986618 ], [ 0.8531039357185364, 0.8816969990730286, 0.8798023462295532 ], [ 0.1126040369272232, 0.7967502474784851, 0.42129066586494446 ], [ 0.3873959481716156, 0.2967502772808075, 0.5787093639373779 ], [ 0.887395977973938, 0.2032497227191925, 0.5787093639373779 ], [ 0.612604022026062, 0.7032497525215149, 0.42129066586494446 ], [ 0.2274034321308136, 0.5648179650306702, 0.6074884533882141 ], [ 0.2725965678691864, 0.06481797248125076, 0.3925115168094635 ], [ 0.7725965976715088, 0.43518203496932983, 0.3925115168094635 ], [ 0.7274034023284912, 0.9351820349693298, 0.6074884533882141 ], [ 0.12884961068630219, 0.8723083734512329, 0.8892914056777954 ], [ 0.371150404214859, 0.3723083734512329, 0.11070861667394638 ], [ 0.8711503744125366, 0.1276916265487671, 0.11070861667394638 ], [ 0.6288496255874634, 0.6276916265487671, 0.8892914056777954 ], [ 0.3164929151535034, 0.12980875372886658, 0.9253914952278137 ], [ 0.18350708484649658, 0.629808783531189, 0.07460851222276688 ], [ 0.6835070848464966, 0.870191216468811, 0.07460851222276688 ], [ 0.8164929151535034, 0.3701912462711334, 0.9253914952278137 ] ]
{ "a": 13.608206748962402, "b": 7.307206630706787, "c": 14.430359840393066, "alpha": 90, "beta": 113.3507308959961, "gamma": 90 }
14
KBi
general_inorganic
false
null
0.4308
0
-0.475921
false
null
null
mp-31105
[ "Rb", "Bi" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
32
2
[ [ 0.450709730386734, 0.858858585357666, 0.148561492562294 ], [ 0.04929026961326599, 0.358858585357666, 0.8514385223388672 ], [ 0.5492902994155884, 0.1411413997411728, 0.8514385223388672 ], [ 0.9507097005844116, 0.641141414642334, 0.148561492562294 ], [ 0.31135958433151245, 0.5763600468635559, 0.34402525424957275 ], [ 0.18864041566848755, 0.0763600692152977, 0.6559747457504272 ], [ 0.6886404156684875, 0.4236399233341217, 0.6559747457504272 ], [ 0.8113595843315125, 0.9236399531364441, 0.34402525424957275 ], [ 0.4666910469532013, 0.8036366105079651, 0.605186939239502 ], [ 0.03330894932150841, 0.3036366105079651, 0.39481309056282043 ], [ 0.5333089232444763, 0.1963634043931961, 0.39481309056282043 ], [ 0.9666910767555237, 0.6963633894920349, 0.605186939239502 ], [ 0.35494181513786316, 0.6180954575538635, 0.8760518431663513 ], [ 0.14505818486213684, 0.11809545010328293, 0.12394814193248749 ], [ 0.6450582146644592, 0.3819045424461365, 0.12394814193248749 ], [ 0.8549417853355408, 0.8819045424461365, 0.8760518431663513 ], [ 0.11911226809024811, 0.7990887761116028, 0.42534688115119934 ], [ 0.3808877170085907, 0.2990887463092804, 0.574653148651123 ], [ 0.8808877468109131, 0.2009112387895584, 0.574653148651123 ], [ 0.6191122531890869, 0.7009112238883972, 0.42534688115119934 ], [ 0.23019805550575256, 0.5666252970695496, 0.6018430590629578 ], [ 0.26980194449424744, 0.06662528961896896, 0.39815694093704224 ], [ 0.769801914691925, 0.43337470293045044, 0.39815694093704224 ], [ 0.730198085308075, 0.9333747029304504, 0.6018430590629578 ], [ 0.13645324110984802, 0.8735167980194092, 0.895499587059021 ], [ 0.363546758890152, 0.3735167980194092, 0.10450044274330139 ], [ 0.8635467886924744, 0.12648320198059082, 0.10450044274330139 ], [ 0.6364532113075256, 0.6264832019805908, 0.895499587059021 ], [ 0.31278306245803833, 0.13400870561599731, 0.9284050464630127 ], [ 0.18721692264080048, 0.6340087056159973, 0.07159493863582611 ], [ 0.6872169375419617, 0.8659912943840027, 0.07159493863582611 ], [ 0.8127830624580383, 0.3659912943840027, 0.9284050464630127 ] ]
{ "a": 14.120941162109375, "b": 7.540767669677734, "c": 14.990767478942871, "alpha": 90, "beta": 113.39362335205078, "gamma": 90 }
14
RbBi
general_inorganic
false
null
0.3862
0
-0.34144
false
null
null
mp-31487
[ "Nb", "I" ]
[ 41, 41, 41, 41, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
[ [ 0.21904133260250092, 0.5201812982559204, 0.31369370222091675 ], [ 0.7809586524963379, 0.020181309431791306, 0.18630631268024445 ], [ 0.7809586524963379, 0.4798187017440796, 0.6863062977790833 ], [ 0.21904133260250092, 0.9798187017440796, 0.8136937022209167 ], [ 0.0010808400111272931, 0.725756049156189, 0.33236566185951233 ], [ 0.9989191889762878, 0.22575606405735016, 0.16763433814048767 ], [ 0.9989191889762878, 0.27424395084381104, 0.6676343679428101 ], [ 0.0010808400111272931, 0.774243950843811, 0.8323656320571899 ], [ 0.18833212554454803, 0.718031108379364, 0.1454172432422638 ], [ 0.8116678595542908, 0.21803109347820282, 0.3545827567577362 ], [ 0.8116678595542908, 0.2819689214229584, 0.8545827269554138 ], [ 0.18833212554454803, 0.781968891620636, 0.6454172730445862 ], [ 0.3931557536125183, 0.7575802206993103, 0.4281013607978821 ], [ 0.6068442463874817, 0.2575802206993103, 0.07189864665269852 ], [ 0.6068442463874817, 0.2424197643995285, 0.5718986392021179 ], [ 0.3931557536125183, 0.7424197793006897, 0.9281013607978821 ], [ 0.617936372756958, 0.7560708522796631, 0.2313593626022339 ], [ 0.382063627243042, 0.2560708522796631, 0.2686406373977661 ], [ 0.382063627243042, 0.24392913281917572, 0.7686406373977661 ], [ 0.617936372756958, 0.7439291477203369, 0.7313593626022339 ], [ 0.8088300228118896, 0.767245352268219, 0.04706401005387306 ], [ 0.19116999208927155, 0.267245352268219, 0.45293599367141724 ], [ 0.19116999208927155, 0.232754647731781, 0.9529359936714172 ], [ 0.8088300228118896, 0.732754647731781, 0.5470640063285828 ] ]
{ "a": 10.845637321472168, "b": 6.656938552856445, "c": 14.508025169372559, "alpha": 90, "beta": 108.02715301513672, "gamma": 90 }
14
NbI5
general_inorganic
false
null
0.6072
0.016003
-0.731133
false
[ "halide" ]
null
mp-32667
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
18
2
[ [ 0.8003829717636108, 0.9970489740371704, 0.3345809876918793 ], [ 0, 0, 0 ], [ 0.3003830015659332, 0.5029510259628296, 0.3345809876918793 ], [ 0.5, 0.5, 0 ], [ 0.6996170282363892, 0.4970490038394928, 0.6654189825057983 ], [ 0.19961699843406677, 0.0029509998857975006, 0.6654189825057983 ], [ 0.23420600593090057, 0.786611020565033, 0.8892670273780823 ], [ 0.040254998952150345, 0.7717710137367249, 0.22223000228405 ], [ 0.8985880017280579, 0.767911970615387, 0.5540500283241272 ], [ 0.39858800172805786, 0.732088029384613, 0.5540500283241272 ], [ 0.5402550101280212, 0.7282289862632751, 0.22223000228405 ], [ 0.7342060208320618, 0.713388979434967, 0.8892670273780823 ], [ 0.2657940089702606, 0.28661099076271057, 0.11073300242424011 ], [ 0.45974498987197876, 0.27177101373672485, 0.7777699828147888 ], [ 0.6014119982719421, 0.26791200041770935, 0.4459500014781952 ], [ 0.10141199827194214, 0.23208799958229065, 0.4459500014781952 ], [ 0.9597449898719788, 0.22822900116443634, 0.7777699828147888 ], [ 0.7657939791679382, 0.21338899433612823, 0.11073300242424011 ] ]
{ "a": 5.075275897979736, "b": 4.127392768859863, "c": 6.956685543060303, "alpha": 90, "beta": 101.73565673828125, "gamma": 90 }
14
SiO2
general_inorganic
false
null
5.3845
0.246879
-3.025953
false
[ "oxide", "silicate" ]
null
mp-32861
[ "Se", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
22
2
[ [ 0.2578035295009613, 0.986195981502533, 0.2510853111743927 ], [ 0.7421965003013611, 0.013804029673337936, 0.7489146590232849 ], [ 0.5, 0, 0 ], [ 0.7421965003013611, 0.48619598150253296, 0.2489146739244461 ], [ 0.2578035295009613, 0.513804018497467, 0.7510853409767151 ], [ 0.5, 0.5, 0.5 ], [ 0.19193512201309204, 0.1222686693072319, 0.8081263899803162 ], [ 0.6900601387023926, 0.1083388701081276, 0.30944374203681946 ], [ 0.17432190477848053, 0.10937900096178055, 0.05964554101228714 ], [ 0.6717281937599182, 0.11839103698730469, 0.5562452673912048 ], [ 0.6717281937599182, 0.3816089630126953, 0.05624527856707573 ], [ 0.6900601387023926, 0.391661137342453, 0.8094437122344971 ], [ 0.17432190477848053, 0.39062100648880005, 0.5596455335617065 ], [ 0.19193512201309204, 0.3777313232421875, 0.30812638998031616 ], [ 0.3099398612976074, 0.6083388924598694, 0.19055627286434174 ], [ 0.3282718062400818, 0.6183910369873047, 0.9437547326087952 ], [ 0.8256781101226807, 0.6093789935112, 0.44035446643829346 ], [ 0.808064877986908, 0.6222686767578125, 0.6918736100196838 ], [ 0.8256781101226807, 0.8906210064888, 0.9403544664382935 ], [ 0.808064877986908, 0.8777313232421875, 0.19187362492084503 ], [ 0.3099398612976074, 0.8916611075401306, 0.6905562877655029 ], [ 0.3282718062400818, 0.8816089630126953, 0.44375473260879517 ] ]
{ "a": 6.013508319854736, "b": 6.013237953186035, "c": 13.410257339477539, "alpha": 90, "beta": 115.91468811035156, "gamma": 90 }
14
Rh3Se8
hard_negative
false
null
0
0.001651
-0.453349
true
[ "metallic" ]
null
mp-32967
[ "Zr", "Sb" ]
[ 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, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
44
2
[ [ 0.6043056845664978, 0.9394137263298035, 0.1595626026391983 ], [ 0.6043056845664978, 0.5605862736701965, 0.6595625877380371 ], [ 0.3395351767539978, 0.26250240206718445, 0.017460089176893234 ], [ 0.9861839413642883, 0.29419904947280884, 0.07003791630268097 ], [ 0.3533025085926056, 0.722909688949585, 0.17207325994968414 ], [ 0.9886049628257751, 0.07866170257329941, 0.28927847743034363 ], [ 0.3649948537349701, 0.9413995146751404, 0.36513280868530273 ], [ 0.7977575063705444, 0.0005529099726118147, 0.9452131390571594 ], [ 0.3395351767539978, 0.23749758303165436, 0.5174601078033447 ], [ 0.9861839413642883, 0.20580095052719116, 0.5700379014015198 ], [ 0.3533025085926056, 0.777090311050415, 0.672073245048523 ], [ 0.9886049628257751, 0.42133828997612, 0.789278507232666 ], [ 0.3649948537349701, 0.5586004853248596, 0.8651328086853027 ], [ 0.7977575063705444, 0.4994470775127411, 0.4452131688594818 ], [ 0.20224247872829437, 0.5005528926849365, 0.5547868609428406 ], [ 0.6350051760673523, 0.4413995146751404, 0.13486720621585846 ], [ 0.011395060457289219, 0.5786616802215576, 0.21072150766849518 ], [ 0.646697461605072, 0.22290967404842377, 0.32792672514915466 ], [ 0.013816050253808498, 0.7941990494728088, 0.42996206879615784 ], [ 0.6604648232460022, 0.7625024318695068, 0.48253992199897766 ], [ 0.20224247872829437, 0.9994471073150635, 0.054786838591098785 ], [ 0.6350051760673523, 0.05860048905014992, 0.6348671913146973 ], [ 0.011395060457289219, 0.9213383197784424, 0.710721492767334 ], [ 0.646697461605072, 0.2770903408527374, 0.827926754951477 ], [ 0.013816050253808498, 0.7058009505271912, 0.9299620985984802 ], [ 0.6604648232460022, 0.7374975681304932, 0.9825398921966553 ], [ 0.3956942856311798, 0.4394136965274811, 0.3404373824596405 ], [ 0.3956942856311798, 0.06058628857135773, 0.8404374122619629 ], [ 0.714030921459198, 0.6826225519180298, 0.24871763586997986 ], [ 0.714030921459198, 0.8173774480819702, 0.7487176060676575 ], [ 0.98814857006073, 0.34645116329193115, 0.3390175700187683 ], [ 0.22645434737205505, 0.49258530139923096, 0.061522629112005234 ], [ 0.32074469327926636, 0.6763805150985718, 0.4216929078102112 ], [ 0.98814857006073, 0.15354883670806885, 0.8390175700187683 ], [ 0.22645434737205505, 0.007414690218865871, 0.5615226030349731 ], [ 0.6792553067207336, 0.17638051509857178, 0.07830709218978882 ], [ 0.32074469327926636, 0.8236194849014282, 0.9216929078102112 ], [ 0.7735456228256226, 0.992585301399231, 0.43847736716270447 ], [ 0.6792553067207336, 0.3236194849014282, 0.5783070921897888 ], [ 0.7735456228256226, 0.507414698600769, 0.9384773969650269 ], [ 0.285969078540802, 0.18262255191802979, 0.25128236413002014 ], [ 0.285969078540802, 0.3173774480819702, 0.7512823939323425 ], [ 0.011851419694721699, 0.8464511632919312, 0.1609824150800705 ], [ 0.011851419694721699, 0.6535488367080688, 0.6609824299812317 ] ]
{ "a": 8.529393196105957, "b": 11.228745460510254, "c": 11.164188385009766, "alpha": 90, "beta": 111.77391052246094, "gamma": 90 }
14
Zr7Sb4
hard_negative
false
null
0
0.000783
-0.765011
true
[ "metallic" ]
null
mp-33137
[ "O", "Tc" ]
[ 43, 43, 43, 43, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.7650538682937622, 0.49465787410736084, 0.780149519443512 ], [ 0.234946146607399, 0.9946578741073608, 0.719850480556488 ], [ 0.7650538682937622, 0.005342130083590746, 0.28014954924583435 ], [ 0.234946146607399, 0.5053421258926392, 0.21985046565532684 ], [ 0.8916507959365845, 0.7887098789215088, 0.6222423315048218 ], [ 0.10834921151399612, 0.2887098491191864, 0.8777576684951782 ], [ 0.6046583652496338, 0.19114460051059723, 0.9096170663833618 ], [ 0.6046583652496338, 0.30885541439056396, 0.4096170663833618 ], [ 0.3953416049480438, 0.691144585609436, 0.5903829336166382 ], [ 0.8916507959365845, 0.7112901210784912, 0.12224231660366058 ], [ 0.3953416049480438, 0.808855414390564, 0.09038291871547699 ], [ 0.10834921151399612, 0.2112901508808136, 0.3777576684951782 ] ]
{ "a": 5.493454933166504, "b": 4.789071083068848, "c": 5.541836738586426, "alpha": 90, "beta": 118.50629425048828, "gamma": 90 }
14
TcO2
hard_negative
false
null
0
0
-1.883365
true
[ "oxide", "metallic" ]
null
mp-352
[ "O", "Hf" ]
[ 72, 72, 72, 72, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.7238641977310181, 0.5419353246688843, 0.2920926809310913 ], [ 0.27613577246665955, 0.04193532094359398, 0.20790733397006989 ], [ 0.27613577246665955, 0.4580646753311157, 0.7079073190689087 ], [ 0.7238641977310181, 0.9580646753311157, 0.7920926809310913 ], [ 0.5520021915435791, 0.25747406482696533, 0.02142200991511345 ], [ 0.4479978084564209, 0.7574740648269653, 0.47857800126075745 ], [ 0.4479978084564209, 0.7425259351730347, 0.9785779714584351 ], [ 0.5520021915435791, 0.24252595007419586, 0.5214220285415649 ], [ 0.9316391944885254, 0.6692411303520203, 0.6537472009658813 ], [ 0.06836078315973282, 0.16924111545085907, 0.8462527990341187 ], [ 0.06836078315973282, 0.33075886964797974, 0.34625276923179626 ], [ 0.9316391944885254, 0.8307588696479797, 0.15374721586704254 ] ]
{ "a": 5.094174861907959, "b": 5.150644779205322, "c": 5.276210308074951, "alpha": 90, "beta": 99.55883026123047, "gamma": 90 }
14
HfO2
general_inorganic
false
null
4.0165
0
-4.019811
false
[ "oxide" ]
null
mp-384
[ "Mg", "P" ]
[ 12, 12, 15, 15, 15, 15, 15, 15, 15, 15 ]
10
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.25455376505851746, 0.29378223419189453, 0.25375622510910034 ], [ 0.7454462051391602, 0.7937822341918945, 0.24624377489089966 ], [ 0.7454462051391602, 0.7062177658081055, 0.7462437748908997 ], [ 0.25455376505851746, 0.20621778070926666, 0.7537562251091003 ], [ 0.3977724015712738, 0.8922088146209717, 0.5997537970542908 ], [ 0.6022276282310486, 0.3922087848186493, 0.9002462029457092 ], [ 0.6022276282310486, 0.10779120773077011, 0.4002462327480316 ], [ 0.3977724015712738, 0.6077911853790283, 0.09975378215312958 ] ]
{ "a": 5.169770240783691, "b": 5.1030659675598145, "c": 7.54610013961792, "alpha": 90, "beta": 98.73307037353516, "gamma": 90 }
14
MgP4
general_inorganic
false
null
0.7289
0
-0.298333
false
null
null
mp-415
[ "N", "Ir" ]
[ 77, 77, 77, 77, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
2
[ [ 0.7668439745903015, 0.5002760291099548, 0.27923500537872314 ], [ 0.2331559956073761, 0.00027600000612437725, 0.22076499462127686 ], [ 0.2331559956073761, 0.49972400069236755, 0.7207649946212769 ], [ 0.7668439745903015, 0.9997239708900452, 0.7792350053787231 ], [ 0.6753929853439331, 0.08638499677181244, 0.3408080041408539 ], [ 0.3246070146560669, 0.5863850116729736, 0.15919199585914612 ], [ 0.3246070146560669, 0.9136149883270264, 0.6591920256614685 ], [ 0.6753929853439331, 0.41361498832702637, 0.8408079743385315 ], [ 0.8143069744110107, 0.5973439812660217, 0.7005680203437805 ], [ 0.18569299578666687, 0.09734400361776352, 0.7994319796562195 ], [ 0.18569299578666687, 0.4026559889316559, 0.29943200945854187 ], [ 0.8143069744110107, 0.9026560187339783, 0.20056800544261932 ] ]
{ "a": 4.879075050354004, "b": 4.933213233947754, "c": 4.917482376098633, "alpha": 90, "beta": 107.938232421875, "gamma": 90 }
14
IrN2
general_inorganic
false
null
0.32
0.165178
0.165178
false
null
null
mp-430
[ "O", "Ti" ]
[ 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.7225647568702698, 0.5528083443641663, 0.2868517339229584 ], [ 0.2774352729320526, 0.052808359265327454, 0.21314826607704163 ], [ 0.2774352729320526, 0.44719162583351135, 0.713148295879364 ], [ 0.7225647568702698, 0.9471916556358337, 0.786851704120636 ], [ 0.5546389818191528, 0.25763174891471863, 0.03322814032435417 ], [ 0.4453609883785248, 0.7576317191123962, 0.4667718708515167 ], [ 0.4453609883785248, 0.7423682808876038, 0.9667718410491943 ], [ 0.5546389818191528, 0.24236826598644257, 0.5332281589508057 ], [ 0.9361617565155029, 0.6769655346870422, 0.6484432816505432 ], [ 0.06383822113275528, 0.17696551978588104, 0.8515567183494568 ], [ 0.06383822113275528, 0.32303446531295776, 0.3515567481517792 ], [ 0.9361617565155029, 0.8230344653129578, 0.14844326674938202 ] ]
{ "a": 4.812699794769287, "b": 4.871884346008301, "c": 5.040995121002197, "alpha": 90, "beta": 99.85606384277344, "gamma": 90 }
14
TiO2
general_inorganic
false
null
2.2317
0.039484
-3.468572
false
[ "oxide" ]
null
mp-504825
[ "Cl", "Se" ]
[ 34, 34, 34, 34, 34, 34, 34, 34, 17, 17, 17, 17, 17, 17, 17, 17 ]
16
2
[ [ 0.9270138740539551, 0.8613412380218506, 0.6074581742286682 ], [ 0.5729861259460449, 0.3613412380218506, 0.3925418257713318 ], [ 0.6914695501327515, 0.5464314818382263, 0.7929204702377319 ], [ 0.8085304498672485, 0.04643150046467781, 0.20707951486110687 ], [ 0.4270138740539551, 0.6386587619781494, 0.6074581742286682 ], [ 0.30853044986724854, 0.4535684883594513, 0.20707951486110687 ], [ 0.07298611849546432, 0.13865874707698822, 0.3925418257713318 ], [ 0.19146956503391266, 0.9535685181617737, 0.7929204702377319 ], [ 0.6296777129173279, 0.6472504138946533, 0.3451329469680786 ], [ 0.12967771291732788, 0.8527495861053467, 0.3451329469680786 ], [ 0.5002956390380859, 0.14201529324054718, 0.057382289320230484 ], [ 0.00029565999284386635, 0.357984721660614, 0.057382289320230484 ], [ 0.9997043609619141, 0.642015278339386, 0.9426177144050598 ], [ 0.8703222870826721, 0.14725041389465332, 0.6548670530319214 ], [ 0.3703222870826721, 0.3527495861053467, 0.6548670530319214 ], [ 0.4997043311595917, 0.857984721660614, 0.9426177144050598 ] ]
{ "a": 4.9554829597473145, "b": 14.179389953613281, "c": 7.282530307769775, "alpha": 90, "beta": 95.31040954589844, "gamma": 90 }
14
SeCl
general_inorganic
false
null
2.1951
0.019181
-0.19946
false
[ "halide" ]
null
mp-504902
[ "Si", "Br" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
60
2
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{ "a": 11.061441421508789, "b": 15.97560977935791, "c": 16.14496421813965, "alpha": 90, "beta": 119.90311431884766, "gamma": 90 }
14
SiBr2
general_inorganic
false
null
2.743
0.039191
-1.011605
false
[ "halide" ]
null
mp-524
[ "As", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
34
2
[ [ 0, 0, 0 ], [ 0, 0.5, 0.5 ], [ 0.8059400916099548, 0.8433810472488403, 0.617660641670227 ], [ 0.19405990839004517, 0.34338104724884033, 0.882339358329773 ], [ 0.19405990839004517, 0.15661893784999847, 0.38233938813209534 ], [ 0.8059400916099548, 0.6566189527511597, 0.11766061931848526 ], [ 0.7133250832557678, 0.5001524686813354, 0.814582884311676 ], [ 0.2866749167442322, 0.0001524399995105341, 0.685417115688324 ], [ 0.2866749167442322, 0.49984756112098694, 0.1854170858860016 ], [ 0.7133250832557678, 0.9998475313186646, 0.3145829141139984 ], [ 0.9576177000999451, 0.646405816078186, 0.856574296951294 ], [ 0.042382288724184036, 0.14640578627586365, 0.643425703048706 ], [ 0.042382288724184036, 0.35359421372413635, 0.14342567324638367 ], [ 0.9576177000999451, 0.853594183921814, 0.35657432675361633 ], [ 0.6067805290222168, 0.44065412878990173, 0.17911921441555023 ], [ 0.3932194709777832, 0.9406540989875793, 0.3208807706832886 ], [ 0.3932194709777832, 0.5593459010124207, 0.8208807706832886 ], [ 0.6067805290222168, 0.059345878660678864, 0.6791192293167114 ], [ 0.3578866124153137, 0.8151061534881592, 0.03379277139902115 ], [ 0.6421133875846863, 0.3151061534881592, 0.46620723605155945 ], [ 0.6421133875846863, 0.18489384651184082, 0.9662072062492371 ], [ 0.3578866124153137, 0.6848938465118408, 0.5337927937507629 ], [ 0.6877379417419434, 0.9189170598983765, 0.13032031059265137 ], [ 0.31226208806037903, 0.41891705989837646, 0.36967968940734863 ], [ 0.31226208806037903, 0.08108294010162354, 0.8696796894073486 ], [ 0.6877379417419434, 0.5810829401016235, 0.6303203105926514 ], [ 0.7408046126365662, 0.7788499593734741, 0.8648017048835754 ], [ 0.25919535756111145, 0.2788499593734741, 0.6351982951164246 ], [ 0.25919535756111145, 0.22115004062652588, 0.13519831001758575 ], [ 0.7408046126365662, 0.7211500406265259, 0.36480170488357544 ], [ 0.3487522602081299, 0.7820835113525391, 0.22346806526184082 ], [ 0.6512477397918701, 0.28208351135253906, 0.2765319347381592 ], [ 0.6512477397918701, 0.21791650354862213, 0.7765319347381592 ], [ 0.3487522602081299, 0.7179164886474609, 0.7234680652618408 ] ]
{ "a": 6.909554958343506, "b": 13.84195613861084, "c": 12.432921409606934, "alpha": 90, "beta": 123.34742736816406, "gamma": 90 }
14
Ba3As14
general_inorganic
false
null
1.2631
0
-0.447242
false
null
null
mp-540622
[ "F", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
[ [ 0.9964599013328552, 0.7552195191383362, 0.5037493109703064 ], [ 0.0035401000641286373, 0.2552195191383362, 0.9962506890296936 ], [ 0.0035401000641286373, 0.24478048086166382, 0.496250718832016 ], [ 0.9964599013328552, 0.7447804808616638, 0.0037492900155484676 ], [ 0.6964929699897766, 0.5021532773971558, 0.297429621219635 ], [ 0.3035070598125458, 0.002153269946575165, 0.20257039368152618 ], [ 0.3035070598125458, 0.49784672260284424, 0.702570378780365 ], [ 0.6964929699897766, 0.9978467226028442, 0.797429621219635 ], [ 0.09376131743192673, 0.8319567441940308, 0.6432788372039795 ], [ 0.9062386751174927, 0.33195674419403076, 0.8567211627960205 ], [ 0.9062386751174927, 0.16804325580596924, 0.3567211627960205 ], [ 0.09376131743192673, 0.6680432558059692, 0.14327885210514069 ], [ 0.8115081191062927, 0.9084406495094299, 0.4556344747543335 ], [ 0.18849189579486847, 0.40844061970710754, 0.044365521520376205 ], [ 0.18849189579486847, 0.09155937284231186, 0.5443655252456665 ], [ 0.8115081191062927, 0.5915593504905701, 0.9556344747543335 ], [ 0.7264044284820557, 0.670354962348938, 0.5458812117576599 ], [ 0.2735956013202667, 0.170354962348938, 0.9541187882423401 ], [ 0.2735956013202667, 0.329645037651062, 0.4541187882423401 ], [ 0.7264044284820557, 0.829645037651062, 0.04588120058178902 ], [ 0.27200961112976074, 0.8202577829360962, 0.45319294929504395 ], [ 0.7279903888702393, 0.3202577829360962, 0.046807050704956055 ], [ 0.7279903888702393, 0.179742231965065, 0.546807050704956 ], [ 0.27200961112976074, 0.6797422170639038, 0.953192949295044 ], [ 0.8896169066429138, 0.6728584170341492, 0.35043448209762573 ], [ 0.11038309335708618, 0.17285841703414917, 0.14956551790237427 ], [ 0.11038309335708618, 0.32714158296585083, 0.6495655179023743 ], [ 0.8896169066429138, 0.8271415829658508, 0.8504344820976257 ], [ 0.19477532804012299, 0.584931492805481, 0.5512564778327942 ], [ 0.8052246570587158, 0.08493150770664215, 0.9487435221672058 ], [ 0.8052246570587158, 0.41506847739219666, 0.4487435519695282 ], [ 0.19477532804012299, 0.915068507194519, 0.0512564517557621 ], [ 0.518451988697052, 0.34729117155075073, 0.24720661342144012 ], [ 0.4815480411052704, 0.8472911715507507, 0.2527933716773987 ], [ 0.4815480411052704, 0.6527088284492493, 0.7527933716773987 ], [ 0.518451988697052, 0.15270881354808807, 0.7472066283226013 ], [ 0.43161359429359436, 0.5742892622947693, 0.3527258336544037 ], [ 0.5683863759040833, 0.07428926974534988, 0.1472741663455963 ], [ 0.5683863759040833, 0.4257107377052307, 0.6472741961479187 ], [ 0.43161359429359436, 0.9257107377052307, 0.8527258038520813 ], [ 0.6007303595542908, 0.5854247808456421, 0.16056104004383087 ], [ 0.39926964044570923, 0.08542480319738388, 0.3394389748573303 ], [ 0.39926964044570923, 0.4145751893520355, 0.8394389748573303 ], [ 0.6007303595542908, 0.9145752191543579, 0.6605610251426697 ], [ 0.9843387007713318, 0.4344960153102875, 0.2590671181678772 ], [ 0.01566131040453911, 0.9344960451126099, 0.240932896733284 ], [ 0.01566131040453911, 0.5655039548873901, 0.7409328818321228 ], [ 0.9843387007713318, 0.06550397723913193, 0.7590671181678772 ] ]
{ "a": 5.40910005569458, "b": 9.73379135131836, "c": 12.08993911743164, "alpha": 90, "beta": 99.90249633789062, "gamma": 90 }
14
RhF5
hard_negative
false
null
0
0
-1.487064
true
[ "halide", "metallic" ]
null
mp-540625
[ "Ge", "Se" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 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
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{ "a": 7.108057975769043, "b": 17.101688385009766, "c": 12.245382308959961, "alpha": 90, "beta": 91.07959747314453, "gamma": 90 }
14
GeSe2
general_inorganic
false
null
1.7063
0
-0.579322
false
null
null
mp-540668
[ "B", "S" ]
[ 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
48
2
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{ "a": 12.322364807128906, "b": 4.206851005554199, "c": 21.960493087768555, "alpha": 90, "beta": 108.22077178955078, "gamma": 90 }
14
BS2
general_inorganic
false
null
2.5677
0
-0.72897
false
[ "sulfide" ]
null
mp-540829
[ "F", "Ru" ]
[ 44, 44, 44, 44, 44, 44, 44, 44, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
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{ "a": 5.391484260559082, "b": 9.81334114074707, "c": 12.287044525146484, "alpha": 90, "beta": 99.4619369506836, "gamma": 90 }
14
RuF5
general_inorganic
false
null
0.7102
0
-1.872036
false
[ "halide" ]
null
mp-540830
[ "F", "Os" ]
[ 76, 76, 76, 76, 76, 76, 76, 76, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
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{ "a": 5.417603015899658, "b": 9.878965377807617, "c": 12.37680435180664, "alpha": 90, "beta": 99.22762298583984, "gamma": 90 }
14
OsF5
hard_negative
false
null
0
0
-1.834322
true
[ "halide", "metallic" ]
null
mp-540922
[ "Cr", "Te" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
32
2
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{ "a": 8.206903457641602, "b": 11.557503700256348, "c": 11.688401222229004, "alpha": 90, "beta": 117.85775756835938, "gamma": 90 }
14
CrTe3
general_inorganic
false
null
0.1806
0
-0.450522
false
null
null
mp-541053
[ "Si", "I" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
60
2
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{ "a": 11.592206954956055, "b": 17.017162322998047, "c": 17.285839080810547, "alpha": 90, "beta": 119.8299331665039, "gamma": 90 }
14
SiI2
general_inorganic
false
null
2.3855
0.025878
-0.557895
false
[ "halide" ]
null
mp-541341
[ "F", "Pt" ]
[ 78, 78, 78, 78, 78, 78, 78, 78, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
48
2
[ [ 0.5005055665969849, 0.748238742351532, 0.9996779561042786 ], [ 0.49949443340301514, 0.2482387274503708, 0.5003220438957214 ], [ 0.49949443340301514, 0.2517612874507904, 0.0003220450016669929 ], [ 0.5005055665969849, 0.751761257648468, 0.49967795610427856 ], [ 0.19445692002773285, 0.000289210001938045, 0.7978727221488953 ], [ 0.805543065071106, 0.5002892017364502, 0.7021272778511047 ], [ 0.805543065071106, 0.9997107982635498, 0.20212724804878235 ], [ 0.19445692002773285, 0.4997107982635498, 0.29787275195121765 ], [ 0.3944709002971649, 0.17037372291088104, 0.8453748822212219 ], [ 0.6055291295051575, 0.6703737378120422, 0.6546251177787781 ], [ 0.6055291295051575, 0.8296262621879578, 0.15462513267993927 ], [ 0.3944709002971649, 0.32962626218795776, 0.34537485241889954 ], [ 0.007967839948832989, 0.8440055251121521, 0.7516819834709167 ], [ 0.9920321702957153, 0.3440054953098297, 0.7483180165290833 ], [ 0.9920321702957153, 0.1559945046901703, 0.24831804633140564 ], [ 0.007967839948832989, 0.6559944748878479, 0.25168195366859436 ], [ 0.6902891993522644, 0.5937435626983643, 0.047494396567344666 ], [ 0.3097107708454132, 0.09374357759952545, 0.45250561833381653 ], [ 0.3097107708454132, 0.40625640749931335, 0.9525055885314941 ], [ 0.6902891993522644, 0.9062564373016357, 0.5474944114685059 ], [ 0.40149375796318054, 0.6706444621086121, 0.8579292297363281 ], [ 0.5985062718391418, 0.17064444720745087, 0.6420707702636719 ], [ 0.5985062718391418, 0.32935553789138794, 0.1420707404613495 ], [ 0.40149375796318054, 0.8293555378913879, 0.3579292595386505 ], [ 0.7792657613754272, 0.6648690104484558, 0.4537682831287384 ], [ 0.22073425352573395, 0.16486899554729462, 0.046231724321842194 ], [ 0.22073425352573395, 0.3351309895515442, 0.546231746673584 ], [ 0.7792657613754272, 0.8351309895515442, 0.953768253326416 ], [ 0.2983419597148895, 0.9176781177520752, 0.9524401426315308 ], [ 0.7016580104827881, 0.4176781177520752, 0.5475598573684692 ], [ 0.7016580104827881, 0.08232186734676361, 0.047559864819049835 ], [ 0.2983419597148895, 0.5823218822479248, 0.45244014263153076 ], [ 0.08716069161891937, 0.5814916491508484, 0.6542326807975769 ], [ 0.9128392934799194, 0.08149164170026779, 0.8457673192024231 ], [ 0.9128392934799194, 0.4185083508491516, 0.3457673490047455 ], [ 0.08716069161891937, 0.9185083508491516, 0.15423265099525452 ], [ 0.9004080891609192, 0.9186286926269531, 0.3427402079105377 ], [ 0.0995919406414032, 0.4186287224292755, 0.15725980699062347 ], [ 0.0995919406414032, 0.08137127757072449, 0.6572598218917847 ], [ 0.9004080891609192, 0.5813713073730469, 0.8427401781082153 ], [ 0.48545169830322266, 0.9262195229530334, 0.7535362243652344 ], [ 0.5145483016967773, 0.42621952295303345, 0.7464637756347656 ], [ 0.5145483016967773, 0.07378047704696655, 0.24646379053592682 ], [ 0.48545169830322266, 0.5737804770469666, 0.2535362243652344 ], [ 0.20993314683437347, 0.6767054796218872, 0.04602452367544174 ], [ 0.7900668382644653, 0.1767054945230484, 0.45397546887397766 ], [ 0.7900668382644653, 0.3232944905757904, 0.9539754986763 ], [ 0.20993314683437347, 0.8232945203781128, 0.5460245013237 ] ]
{ "a": 5.356767654418945, "b": 9.744988441467285, "c": 12.189339637756348, "alpha": 90, "beta": 99.57792663574219, "gamma": 90 }
14
PtF5
hard_negative
false
null
0
0.00427
-1.240685
true
[ "halide", "metallic" ]
null
mp-541610
[ "Ge", "Br" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0.2785010039806366, 0.8721879720687866, 0.004209000151604414 ], [ 0.2214989960193634, 0.372188001871109, 0.9957910180091858 ], [ 0.7214990258216858, 0.127811998128891, 0.9957910180091858 ], [ 0.7785009741783142, 0.6278120279312134, 0.004209000151604414 ], [ 0.21329399943351746, 0.659820020198822, 0.4553390145301819 ], [ 0.28670600056648254, 0.15982000529766083, 0.5446609854698181 ], [ 0.7867059707641602, 0.34018000960350037, 0.5446609854698181 ], [ 0.7132940292358398, 0.840179979801178, 0.4553390145301819 ], [ 0.28599798679351807, 0.8698359727859497, 0.34813401103019714 ], [ 0.21400199830532074, 0.3698360025882721, 0.6518660187721252 ], [ 0.7140020132064819, 0.1301639974117279, 0.6518660187721252 ], [ 0.7859979867935181, 0.6301640272140503, 0.34813401103019714 ], [ 0.40297698974609375, 0.6642240285873413, 0.8974859714508057 ], [ 0.09702300280332565, 0.16422399878501892, 0.10251399874687195 ], [ 0.5970230102539062, 0.3357760012149811, 0.10251399874687195 ], [ 0.9029769897460938, 0.8357759714126587, 0.8974859714508057 ], [ 0.16591499745845795, 0.5621070265769958, 0.12613199651241302 ], [ 0.33408498764038086, 0.06210700049996376, 0.8738679885864258 ], [ 0.8340849876403809, 0.43789300322532654, 0.8738679885864258 ], [ 0.6659150123596191, 0.9378929734230042, 0.12613199651241302 ], [ 0.0605820007622242, 0.8064759969711304, 0.584909975528717 ], [ 0.4394179880619049, 0.30647599697113037, 0.41508999466896057 ], [ 0.9394180178642273, 0.19352400302886963, 0.41508999466896057 ], [ 0.5605819821357727, 0.6935240030288696, 0.584909975528717 ] ]
{ "a": 7.101202011108398, "b": 9.207518577575684, "c": 13.230401992797852, "alpha": 90, "beta": 101.44219970703125, "gamma": 90 }
14
GeBr2
general_inorganic
false
null
2.597
0
-0.927985
false
[ "halide" ]
null
mp-542570
[ "As", "Se" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
32
2
[ [ 0.6427278518676758, 0.9900198578834534, 0.8807982206344604 ], [ 0.3572721481323242, 0.490019828081131, 0.6192017793655396 ], [ 0.3572721481323242, 0.009980159811675549, 0.11920177191495895 ], [ 0.6427278518676758, 0.5099801421165466, 0.38079822063446045 ], [ 0.4580349326133728, 0.142563596367836, 0.5750744938850403 ], [ 0.5419650673866272, 0.6425635814666748, 0.9249255061149597 ], [ 0.5419650673866272, 0.8574364185333252, 0.4249255061149597 ], [ 0.4580349326133728, 0.3574363887310028, 0.07507447898387909 ], [ 0.8620839715003967, 0.1262836754322052, 0.6752311587333679 ], [ 0.13791604340076447, 0.6262837052345276, 0.8247688412666321 ], [ 0.13791604340076447, 0.8737162947654724, 0.32476887106895447 ], [ 0.8620839715003967, 0.3737163245677948, 0.17523114383220673 ], [ 0.6821922063827515, 0.16345438361167908, 0.9563955664634705 ], [ 0.31780779361724854, 0.6634543538093567, 0.5436044335365295 ], [ 0.31780779361724854, 0.8365456461906433, 0.04360445961356163 ], [ 0.6821922063827515, 0.3365456163883209, 0.45639553666114807 ], [ 0.35831308364868164, 0.0008707200177013874, 0.6536051034927368 ], [ 0.6416869163513184, 0.5008707046508789, 0.8463948965072632 ], [ 0.6416869163513184, 0.9991292953491211, 0.3463948667049408 ], [ 0.35831308364868164, 0.4991292655467987, 0.1536051332950592 ], [ 0.9049999713897705, 0.9770156145095825, 0.7850505113601685 ], [ 0.0950000137090683, 0.47701558470726013, 0.7149494886398315 ], [ 0.0950000137090683, 0.02298440970480442, 0.21494948863983154 ], [ 0.9049999713897705, 0.5229843854904175, 0.28505051136016846 ], [ 0.4158261716365814, 0.23437361419200897, 0.7560047507286072 ], [ 0.584173858165741, 0.7343736290931702, 0.7439952492713928 ], [ 0.584173858165741, 0.7656263709068298, 0.24399521946907043 ], [ 0.4158261716365814, 0.26562637090682983, 0.25600478053092957 ], [ 0.9620919823646545, 0.21109019219875336, 0.892187774181366 ], [ 0.03790799900889397, 0.7110902070999146, 0.607812225818634 ], [ 0.03790799900889397, 0.7889097929000854, 0.10781221091747284 ], [ 0.9620919823646545, 0.28890982270240784, 0.39218780398368835 ] ]
{ "a": 6.918574810028076, "b": 14.385129928588867, "c": 10.244972229003906, "alpha": 90, "beta": 113.2029800415039, "gamma": 90 }
14
AsSe
general_inorganic
false
null
1.368
0
-0.119492
false
null
null
mp-542604
[ "S", "As" ]
[ 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
32
2
[ [ 0.304517924785614, 0.8449547290802002, 0.4985371530056 ], [ 0.695482075214386, 0.3449547290802002, 0.0014628400094807148 ], [ 0.695482075214386, 0.1550452709197998, 0.5014628171920776 ], [ 0.304517924785614, 0.6550452709197998, 0.9985371828079224 ], [ 0.8218861818313599, 0.6497423052787781, 0.3239859938621521 ], [ 0.17811383306980133, 0.14974230527877808, 0.1760140061378479 ], [ 0.17811383306980133, 0.3502576947212219, 0.6760140061378479 ], [ 0.8218861818313599, 0.8502576947212219, 0.8239859938621521 ], [ 0.20825737714767456, 0.6214700937271118, 0.2576058804988861 ], [ 0.7917426228523254, 0.1214701235294342, 0.2423941045999527 ], [ 0.7917426228523254, 0.3785298764705658, 0.7423940896987915 ], [ 0.20825737714767456, 0.8785299062728882, 0.7576059103012085 ], [ 0.15779173374176025, 0.5162363648414612, 0.41535520553588867 ], [ 0.8422082662582397, 0.01623637042939663, 0.08464480191469193 ], [ 0.8422082662582397, 0.4837636351585388, 0.5846447944641113 ], [ 0.15779173374176025, 0.9837636351585388, 0.9153552055358887 ], [ 0.950508177280426, 0.8401365876197815, 0.41913673281669617 ], [ 0.049491818994283676, 0.3401365876197815, 0.08086328208446503 ], [ 0.049491818994283676, 0.1598634123802185, 0.5808632969856262 ], [ 0.950508177280426, 0.6598634123802185, 0.9191367030143738 ], [ 0.853492021560669, 0.6606831550598145, 0.16196201741695404 ], [ 0.14650799334049225, 0.16068312525749207, 0.33803799748420715 ], [ 0.14650799334049225, 0.33931687474250793, 0.8380379676818848 ], [ 0.853492021560669, 0.8393168449401855, 0.6619620323181152 ], [ 0.3565180003643036, 0.8108729124069214, 0.34691208600997925 ], [ 0.6434820294380188, 0.3108729124069214, 0.15308791399002075 ], [ 0.6434820294380188, 0.1891271024942398, 0.6530879139900208 ], [ 0.3565180003643036, 0.6891270875930786, 0.8469120860099792 ], [ 0.36811363697052, 0.6370163559913635, 0.5687445998191833 ], [ 0.63188636302948, 0.13701634109020233, 0.9312554001808167 ], [ 0.63188636302948, 0.36298367381095886, 0.43125542998313904 ], [ 0.36811363697052, 0.8629836440086365, 0.06874457746744156 ] ]
{ "a": 7.342573165893555, "b": 10.261762619018555, "c": 13.21137523651123, "alpha": 90, "beta": 120.7404556274414, "gamma": 90 }
14
AsS
general_inorganic
false
null
2.0999
0.024731
-0.13485
false
[ "sulfide" ]
null
mp-542622
[ "O", "P" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 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 ]
44
2
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{ "a": 6.942302227020264, "b": 10.688070297241211, "c": 11.765331268310547, "alpha": 90, "beta": 117.81392669677734, "gamma": 90 }
14
P4O7
general_inorganic
false
null
4.3719
0.051167
-2.13071
false
[ "oxide", "phosphate" ]
null
mp-542630
[ "P", "S" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 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 ]
52
2
[ [ 0.07949115335941315, 0.192173033952713, 0.4719823896884918 ], [ 0.920508861541748, 0.6921730041503906, 0.028017619624733925 ], [ 0.920508861541748, 0.8078269958496094, 0.5280176401138306 ], [ 0.07949115335941315, 0.307826966047287, 0.9719823598861694 ], [ 0.48632827401161194, 0.23543083667755127, 0.5101966261863708 ], [ 0.5136717557907104, 0.7354308366775513, 0.9898033738136292 ], [ 0.5136717557907104, 0.7645691633224487, 0.48980337381362915 ], [ 0.48632827401161194, 0.26456916332244873, 0.010196619667112827 ], [ 0.29209184646606445, 0.40602269768714905, 0.6143670678138733 ], [ 0.7079081535339355, 0.9060227274894714, 0.8856329321861267 ], [ 0.7079081535339355, 0.5939772725105286, 0.3856329023838043 ], [ 0.29209184646606445, 0.09397728741168976, 0.11436709016561508 ], [ 0.17562811076641083, 0.3925884962081909, 0.3394409716129303 ], [ 0.824371874332428, 0.8925884962081909, 0.1605590432882309 ], [ 0.824371874332428, 0.6074115037918091, 0.6605590581893921 ], [ 0.17562811076641083, 0.10741148889064789, 0.8394409418106079 ], [ 0.5190057158470154, 0.3341788947582245, 0.6403076648712158 ], [ 0.480994313955307, 0.8341788649559021, 0.8596923351287842 ], [ 0.480994313955307, 0.6658211350440979, 0.3596923351287842 ], [ 0.5190057158470154, 0.1658211201429367, 0.14030764997005463 ], [ 0.001134490012191236, 0.27978554368019104, 0.32838237285614014 ], [ 0.9988654851913452, 0.7797855734825134, 0.17161764204502106 ], [ 0.9988654851913452, 0.7202144265174866, 0.6716176271438599 ], [ 0.001134490012191236, 0.22021445631980896, 0.8283823728561401 ], [ 0.10646352916955948, 0.47218528389930725, 0.2094147652387619 ], [ 0.8935364484786987, 0.9721852540969849, 0.2905852496623993 ], [ 0.8935364484786987, 0.5278147459030151, 0.7905852198600769 ], [ 0.10646352916955948, 0.027814719825983047, 0.7094147801399231 ], [ 0.11450333148241043, 0.2950303852558136, 0.6000110507011414 ], [ 0.8854966759681702, 0.795030415058136, 0.8999889492988586 ], [ 0.8854966759681702, 0.704969584941864, 0.39998894929885864 ], [ 0.11450333148241043, 0.2049696147441864, 0.10001105815172195 ], [ 0.2101273089647293, 0.4911789000034332, 0.4695858061313629 ], [ 0.7898727059364319, 0.9911788702011108, 0.03041418083012104 ], [ 0.7898727059364319, 0.5088211297988892, 0.5304141640663147 ], [ 0.2101273089647293, 0.008821110241115093, 0.9695858359336853 ], [ 0.32386234402656555, 0.495991975069046, 0.7321711182594299 ], [ 0.6761376261711121, 0.9959920048713684, 0.7678288817405701 ], [ 0.6761376261711121, 0.5040079951286316, 0.26782891154289246 ], [ 0.32386234402656555, 0.004008019808679819, 0.23217108845710754 ], [ 0.4034171402454376, 0.3214993476867676, 0.36646413803100586 ], [ 0.59658282995224, 0.8214993476867676, 0.13353587687015533 ], [ 0.59658282995224, 0.6785006523132324, 0.6335358619689941 ], [ 0.4034171402454376, 0.17850063741207123, 0.8664641380310059 ], [ 0.31061622500419617, 0.12421400099992752, 0.4994213581085205 ], [ 0.6893838047981262, 0.6242139935493469, 0.000578640028834343 ], [ 0.6893838047981262, 0.8757860064506531, 0.5005786418914795 ], [ 0.31061622500419617, 0.3757860064506531, 0.9994213581085205 ], [ 0.6945120692253113, 0.17335407435894012, 0.5329620242118835 ], [ 0.30548790097236633, 0.6733540892601013, 0.9670379757881165 ], [ 0.30548790097236633, 0.8266459107398987, 0.46703797578811646 ], [ 0.6945120692253113, 0.32664594054222107, 0.03296200931072235 ] ]
{ "a": 8.825860977172852, "b": 13.031824111938477, "c": 13.5512056350708, "alpha": 90, "beta": 114.23603820800781, "gamma": 90 }
14
P4S9
general_inorganic
false
null
2.7085
0
-0.218669
false
[ "sulfide" ]
null
mp-542635
[ "N", "Se" ]
[ 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
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{ "a": 9.247483253479004, "b": 7.903605937957764, "c": 12.950862884521484, "alpha": 90, "beta": 131.89376831054688, "gamma": 90 }
14
SeN
general_inorganic
false
null
1.8778
0.633989
0.633989
false
null
null
mp-542738
[ "N", "S" ]
[ 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
[ [ 0.7151259779930115, 0.9127230048179626, 0.011466000229120255 ], [ 0.28487399220466614, 0.41272300481796265, 0.48853400349617004 ], [ 0.28487399220466614, 0.08727700263261795, 0.9885339736938477 ], [ 0.7151259779930115, 0.5872769951820374, 0.5114660263061523 ], [ 0.049157001078128815, 0.7157480120658875, 0.1432960033416748 ], [ 0.9508429765701294, 0.21574799716472626, 0.3567039966583252 ], [ 0.9508429765701294, 0.28425198793411255, 0.8567039966583252 ], [ 0.049157001078128815, 0.7842519879341125, 0.6432960033416748 ], [ 0.7930279970169067, 0.7878819704055786, 0.8585339784622192 ], [ 0.20697200298309326, 0.287882000207901, 0.6414660215377808 ], [ 0.20697200298309326, 0.212117999792099, 0.14146600663661957 ], [ 0.7930279970169067, 0.7121180295944214, 0.3585340082645416 ], [ 0.6888049840927124, 0.5636879801750183, 0.9633299708366394 ], [ 0.3111949861049652, 0.0636880025267601, 0.5366700291633606 ], [ 0.3111949861049652, 0.4363119900226593, 0.03666999936103821 ], [ 0.6888049840927124, 0.9363120198249817, 0.4633300006389618 ], [ 0.023423999547958374, 0.7583619952201843, 0.007193000055849552 ], [ 0.9765759706497192, 0.2583619952201843, 0.492807000875473 ], [ 0.9765759706497192, 0.24163800477981567, 0.9928069710731506 ], [ 0.023423999547958374, 0.7416380047798157, 0.5071930289268494 ], [ 0.599856972694397, 0.731689989566803, 0.9811679720878601 ], [ 0.40014299750328064, 0.23169000446796417, 0.5188320279121399 ], [ 0.40014299750328064, 0.268310010433197, 0.018831999972462654 ], [ 0.599856972694397, 0.768310010433197, 0.4811680018901825 ], [ 0.674576997756958, 0.6114959716796875, 0.8329290151596069 ], [ 0.325423002243042, 0.11149600148200989, 0.6670709848403931 ], [ 0.325423002243042, 0.3885039985179901, 0.16707099974155426 ], [ 0.674576997756958, 0.8885040283203125, 0.33292898535728455 ], [ 0.9483410120010376, 0.8787270188331604, 0.15507599711418152 ], [ 0.0516589991748333, 0.378726989030838, 0.3449240028858185 ], [ 0.0516589991748333, 0.12127300351858139, 0.8449239730834961 ], [ 0.9483410120010376, 0.6212729811668396, 0.6550760269165039 ] ]
{ "a": 9.183797836303711, "b": 7.706902980804443, "c": 12.861145973205566, "alpha": 90, "beta": 133.0698699951172, "gamma": 90 }
14
SN
general_inorganic
false
null
2.3579
0.369965
0.369965
false
[ "sulfide" ]
null
mp-554340
[ "F", "Cr" ]
[ 24, 24, 9, 9, 9, 9 ]
6
2
[ [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.7498888969421387, 0.8005911111831665, 0.20258638262748718 ], [ 0.25011107325553894, 0.3005911111831665, 0.2974136173725128 ], [ 0.7498888969421387, 0.6994088888168335, 0.7025863528251648 ], [ 0.25011107325553894, 0.1994089037179947, 0.7974136471748352 ] ]
{ "a": 3.5564382076263428, "b": 4.664106845855713, "c": 5.540185451507568, "alpha": 90, "beta": 122.06698608398438, "gamma": 90 }
14
CrF2
hard_negative
false
null
0.0064
0
-2.822884
false
[ "halide" ]
null
mp-554799
[ "F", "V" ]
[ 23, 23, 9, 9, 9, 9, 9, 9, 9, 9 ]
10
2
[ [ 0, 0.5, 0.5 ], [ 0, 0, 0 ], [ 0.9098241925239563, 0.1901465356349945, 0.6529777646064758 ], [ 0.09017582982778549, 0.6901465654373169, 0.8470222353935242 ], [ 0.3561479151248932, 0.39406824111938477, 0.6477569937705994 ], [ 0.6438520550727844, 0.8940682411193848, 0.8522430062294006 ], [ 0.6438520550727844, 0.6059317588806152, 0.35224297642707825 ], [ 0.3561479151248932, 0.10593175143003464, 0.14775700867176056 ], [ 0.9098241925239563, 0.3098534643650055, 0.15297779440879822 ], [ 0.09017582982778549, 0.8098534345626831, 0.3470222055912018 ] ]
{ "a": 5.285611152648926, "b": 5.059962749481201, "c": 5.328332901000977, "alpha": 90, "beta": 118.68389892578125, "gamma": 90 }
14
VF4
general_inorganic
false
null
2.2417
0
-3.037462
false
[ "halide" ]
null
mp-555096
[ "S", "Pr" ]
[ 59, 59, 59, 59, 16, 16, 16, 16, 16, 16, 16, 16 ]
12
2
[ [ 0.8702079057693481, 0.7901413440704346, 0.7240537405014038 ], [ 0.37020790576934814, 0.7098586559295654, 0.7240537405014038 ], [ 0.12979209423065186, 0.20985867083072662, 0.2759462893009186 ], [ 0.6297920942306519, 0.29014134407043457, 0.2759462893009186 ], [ 0.6253931522369385, 0.2613316774368286, 0.6331836581230164 ], [ 0.3940611183643341, 0.15251749753952026, 0.9973921775817871 ], [ 0.8746068477630615, 0.7613316774368286, 0.36681631207466125 ], [ 0.3746068775653839, 0.7386683225631714, 0.36681631207466125 ], [ 0.12539313733577728, 0.2386683225631714, 0.6331836581230164 ], [ 0.1059388816356659, 0.6525174975395203, 0.0026078498922288418 ], [ 0.8940611481666565, 0.34748250246047974, 0.9973921775817871 ], [ 0.6059388518333435, 0.8474825024604797, 0.0026078498922288418 ] ]
{ "a": 8.128579139709473, "b": 4.0867390632629395, "c": 8.181563377380371, "alpha": 90, "beta": 90.02684020996094, "gamma": 90 }
14
PrS2
general_inorganic
false
null
0.3463
0
-2.010773
false
[ "sulfide" ]
null
mp-556425
[ "F", "Sb" ]
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80
2
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14
SbF4
general_inorganic
false
null
3.4513
0
-2.658437
false
[ "halide" ]
null
mp-556654
[ "O", "Si" ]
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72
2
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{ "a": 13.859023094177246, "b": 4.976154327392578, "c": 17.336986541748047, "alpha": 90, "beta": 105.9643783569336, "gamma": 90 }
14
SiO2
general_inorganic
false
null
5.607
0.012055
-3.260777
false
[ "oxide", "silicate" ]
null
mp-556882
[ "O", "Si" ]
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48
2
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{ "a": 8.825793266296387, "b": 7.8796186447143555, "c": 8.826654434204102, "alpha": 90, "beta": 90.30223846435547, "gamma": 90 }
14
SiO2
general_inorganic
false
null
5.6423
0.010804
-3.262027
false
[ "oxide", "silicate" ]
null
mp-558149
[ "B", "F" ]
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32
2
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{ "a": 4.576490879058838, "b": 13.481078147888184, "c": 7.12784481048584, "alpha": 90, "beta": 108.43479919433594, "gamma": 90 }
14
BF3
general_inorganic
false
null
8.1417
0.00139
-2.926267
false
[ "halide" ]
null
mp-558247
[ "O", "Mo" ]
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60
2
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{ "a": 6.896049976348877, "b": 5.5991621017456055, "c": 25.20770263671875, "alpha": 90, "beta": 93.89010620117188, "gamma": 90 }
14
Mo4O11
hard_negative
false
null
0.0353
0.00504
-1.940047
false
[ "oxide" ]
null
mp-559140
[ "O", "Mo" ]
[ 42, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.22989778220653534, 0.007823069579899311, 0.21323835849761963 ], [ 0.22989778220653534, 0.49217692017555237, 0.7132383584976196 ], [ 0.7701022028923035, 0.9921769499778748, 0.7867616415023804 ], [ 0.7701022028923035, 0.5078230500221252, 0.28676164150238037 ], [ 0.11178405582904816, 0.7190282940864563, 0.37771207094192505 ], [ 0.11178405582904816, 0.7809717059135437, 0.877712070941925 ], [ 0.888215959072113, 0.2190283089876175, 0.12228793650865555 ], [ 0.888215959072113, 0.2809716761112213, 0.622287929058075 ], [ 0.3906341791152954, 0.1978876143693924, 0.5917294025421143 ], [ 0.3906341791152954, 0.3021124005317688, 0.09172939509153366 ], [ 0.6093658208847046, 0.6978875994682312, 0.9082705974578857 ], [ 0.6093658208847046, 0.8021124005317688, 0.40827059745788574 ] ]
{ "a": 5.540833473205566, "b": 4.8685431480407715, "c": 5.641374588012695, "alpha": 90, "beta": 120.17526245117188, "gamma": 90 }
14
MoO2
hard_negative
false
null
0
0.194016
-1.827539
true
[ "oxide", "metallic" ]
null
mp-559771
[ "O", "Pr" ]
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68
2
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{ "a": 6.967516899108887, "b": 12.157309532165527, "c": 13.418089866638184, "alpha": 90, "beta": 100.36504364013672, "gamma": 90 }
14
Pr6O11
hard_negative
false
null
0
0.053913
-3.23662
true
[ "oxide", "metallic" ]
null
mp-559956
[ "O", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
112
2
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14
Pr5O9
hard_negative
false
null
0
0.075421
-3.254285
true
[ "oxide", "metallic" ]
null
mp-560366
[ "F", "Xe" ]
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112
2
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14
XeF6
general_inorganic
false
null
2.7932
0
-0.793573
false
[ "halide" ]
null
mp-561397
[ "O", "S" ]
[ 16, 16, 16, 16, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
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{ "a": 6.1389336585998535, "b": 4.061139106750488, "c": 9.085302352905273, "alpha": 90, "beta": 109.66191864013672, "gamma": 90 }
14
SO3
general_inorganic
false
null
5.1612
0
-1.580818
false
[ "oxide", "sulfide" ]
null
mp-562001
[ "O", "Cs" ]
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56
2
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{ "a": 17.827119827270508, "b": 9.349774360656738, "c": 24.333234786987305, "alpha": 90, "beta": 100.2000961303711, "gamma": 90 }
14
Cs11O3
hard_negative
false
null
0
0.005619
-0.781879
true
[ "oxide", "metallic" ]
null
mp-562412
[ "F", "Ag" ]
[ 47, 47, 47, 47, 47, 47, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
22
2
[ [ 0.7487323880195618, 0.31495484709739685, 0.024164339527487755 ], [ 0.2512676417827606, 0.6850451827049255, 0.9758356809616089 ], [ 0.2512676417827606, 0.8149548172950745, 0.4758356511592865 ], [ 0.7487323880195618, 0.18504515290260315, 0.5241643190383911 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.9651111364364624, 0.9084228873252869, 0.16809487342834473 ], [ 0.5545600652694702, 0.7172451019287109, 0.7672690153121948 ], [ 0.034888871014118195, 0.09157711267471313, 0.8319051265716553 ], [ 0.9651111364364624, 0.5915771126747131, 0.6680948734283447 ], [ 0.41285109519958496, 0.533681333065033, 0.16129611432552338 ], [ 0.9179829359054565, 0.3322826623916626, 0.711977481842041 ], [ 0.08201704174280167, 0.6677173376083374, 0.288022518157959 ], [ 0.4454399645328522, 0.28275489807128906, 0.23273096978664398 ], [ 0.9179829359054565, 0.1677173525094986, 0.21197748184204102 ], [ 0.5545600652694702, 0.7827548980712891, 0.2672690153121948 ], [ 0.587148904800415, 0.033681340515613556, 0.3387039005756378 ], [ 0.587148904800415, 0.46631866693496704, 0.8387038707733154 ], [ 0.4454399645328522, 0.21724510192871094, 0.7327309846878052 ], [ 0.41285109519958496, 0.966318666934967, 0.6612961292266846 ], [ 0.034888871014118195, 0.40842288732528687, 0.3319051265716553 ], [ 0.08201704174280167, 0.8322826623916626, 0.788022518157959 ] ]
{ "a": 4.906407833099365, "b": 11.112372398376465, "c": 6.907390117645264, "alpha": 90, "beta": 128.61395263671875, "gamma": 90 }
14
Ag3F8
general_inorganic
false
null
0.3069
0
-1.198028
false
[ "halide" ]
null
mp-567201
[ "Cu", "Pr" ]
[ 59, 59, 59, 59, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
28
2
[ [ 0.7413988709449768, 0.06330352276563644, 0.2384510636329651 ], [ 0.2586011290550232, 0.936696469783783, 0.7615489363670349 ], [ 0.7413988709449768, 0.43669646978378296, 0.7384510636329651 ], [ 0.2586011290550232, 0.563303530216217, 0.2615489363670349 ], [ 0.7496518492698669, 0.5160711407661438, 0.09905508160591125 ], [ 0.9951108694076538, 0.3114171624183655, 0.06294377148151398 ], [ 0.23988763988018036, 0.6425403356552124, 0.6499626636505127 ], [ 0.23988763988018036, 0.8574596643447876, 0.14996269345283508 ], [ 0.2503468990325928, 0.2448347955942154, 0.8182973861694336 ], [ 0.7496531009674072, 0.7448347806930542, 0.6817026138305664 ], [ 0.00488911010324955, 0.8114171624183655, 0.4370562434196472 ], [ 0.7601123452186584, 0.3574596345424652, 0.3500373065471649 ], [ 0.9951108694076538, 0.18858285248279572, 0.5629437565803528 ], [ 0.2286764234304428, 0.09893844276666641, 0.06437648087739944 ], [ 0.771323561668396, 0.5989384651184082, 0.43562352657318115 ], [ 0.771323561668396, 0.9010615348815918, 0.9356235265731812 ], [ 0.00488911010324955, 0.6885828375816345, 0.9370562434196472 ], [ 0.5037849545478821, 0.30733346939086914, 0.06671355664730072 ], [ 0.49621501564979553, 0.8073334693908691, 0.4332864284515381 ], [ 0.7496531009674072, 0.7551652193069458, 0.18170258402824402 ], [ 0.7496518492698669, 0.9839288592338562, 0.5990550518035889 ], [ 0.25034815073013306, 0.4839288592338562, 0.9009449481964111 ], [ 0.7601123452186584, 0.1425403654575348, 0.8500373363494873 ], [ 0.2286764234304428, 0.4010615646839142, 0.5643764734268188 ], [ 0.25034815073013306, 0.016071129590272903, 0.40094491839408875 ], [ 0.5037849545478821, 0.19266651570796967, 0.5667135715484619 ], [ 0.2503468990325928, 0.2551652193069458, 0.318297415971756 ], [ 0.49621501564979553, 0.6926665306091309, 0.9332864284515381 ] ]
{ "a": 5.082051753997803, "b": 10.050966262817383, "c": 8.009612083435059, "alpha": 90, "beta": 91.42811584472656, "gamma": 90 }
14
PrCu6
hard_negative
false
null
0
0.010206
-0.114351
true
[ "metallic" ]
null