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-1103691
[ "Ru", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.4068934917449951, 0.615616500377655, 0.08455000072717667 ], [ 0.09310650080442429, 0.11561650037765503, 0.41545000672340393 ], [ 0.09310650080442429, 0.884383499622345, 0.9154499769210815 ], [ 0.4068934917449951, 0.38438349962234497, 0.5845500230789185 ], [ 0.28230351209640503, 0.07687850296497345, 0.1851619929075241 ], [ 0.21769650280475616, 0.5768784880638123, 0.3148379921913147 ], [ 0.21769650280475616, 0.42312151193618774, 0.8148379921913147 ], [ 0.28230351209640503, 0.9231215119361877, 0.6851620078086853 ], [ 0, 0.5819464921951294, 0.25 ], [ 0, 0.4180535078048706, 0.75 ], [ 0.9068934917449951, 0.11561650037765503, 0.08455000072717667 ], [ 0.5931065082550049, 0.615616500377655, 0.41545000672340393 ], [ 0.5931065082550049, 0.38438349962234497, 0.9154499769210815 ], [ 0.9068934917449951, 0.884383499622345, 0.5845500230789185 ], [ 0.782303512096405, 0.5768784880638123, 0.1851619929075241 ], [ 0.717696487903595, 0.07687850296497345, 0.3148379921913147 ], [ 0.717696487903595, 0.9231215119361877, 0.8148379921913147 ], [ 0.782303512096405, 0.42312151193618774, 0.6851620078086853 ], [ 0.5, 0.08194649964570999, 0.25 ], [ 0.5, 0.9180535078048706, 0.75 ], [ 0.3900105059146881, 0.7878385186195374, 0.42361199855804443 ], [ 0.10998950153589249, 0.28783848881721497, 0.07638800144195557 ], [ 0.10998950153589249, 0.7121614813804626, 0.5763880014419556 ], [ 0.3900105059146881, 0.21216149628162384, 0.9236119985580444 ], [ 0.8900104761123657, 0.28783848881721497, 0.42361199855804443 ], [ 0.6099895238876343, 0.7878385186195374, 0.07638800144195557 ], [ 0.6099895238876343, 0.21216149628162384, 0.5763880014419556 ], [ 0.8900104761123657, 0.7121614813804626, 0.9236119985580444 ] ]
{ "a": 15.563471794128418, "b": 6.261476993560791, "c": 7.260502815246582, "alpha": 90, "beta": 97.2733383178711, "gamma": 90 }
15
Er5Ru2
hard_negative
false
null
0
0
-0.391306
true
[ "metallic" ]
null
mp-1103758
[ "Ce", "Au" ]
[ 58, 58, 58, 58, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
28
2
[ [ 0, 0.3133801221847534, 0.25 ], [ 0, 0.6866198778152466, 0.75 ], [ 0.5, 0.8133801221847534, 0.25 ], [ 0.5, 0.18661987781524658, 0.75 ], [ 0.6003878116607666, 0.4415554404258728, 0.13750247657299042 ], [ 0.3996121883392334, 0.4415554404258728, 0.3624975085258484 ], [ 0.3996121883392334, 0.5584445595741272, 0.8624975085258484 ], [ 0.6003878116607666, 0.5584445595741272, 0.6375024914741516 ], [ 0.1972193866968155, 0.5845800638198853, 0.08081738650798798 ], [ 0.8027806282043457, 0.5845800638198853, 0.41918259859085083 ], [ 0.8027806282043457, 0.41541993618011475, 0.9191825985908508 ], [ 0.1972193866968155, 0.41541993618011475, 0.5808174014091492 ], [ 0.14592541754245758, 0.6860623359680176, 0.37383973598480225 ], [ 0.8540745973587036, 0.6860623359680176, 0.12616024911403656 ], [ 0.8540745973587036, 0.3139376938343048, 0.6261602640151978 ], [ 0.14592541754245758, 0.3139376938343048, 0.8738397359848022 ], [ 0.1003878116607666, 0.9415554404258728, 0.13750247657299042 ], [ 0.8996121883392334, 0.9415554404258728, 0.3624975085258484 ], [ 0.8996121883392334, 0.0584445483982563, 0.8624975085258484 ], [ 0.1003878116607666, 0.0584445483982563, 0.6375024914741516 ], [ 0.6972193717956543, 0.08458004891872406, 0.08081738650798798 ], [ 0.3027805984020233, 0.08458004891872406, 0.41918259859085083 ], [ 0.3027805984020233, 0.9154199361801147, 0.9191825985908508 ], [ 0.6972193717956543, 0.9154199361801147, 0.5808174014091492 ], [ 0.6459254026412964, 0.18606232106685638, 0.37383973598480225 ], [ 0.3540745675563812, 0.18606232106685638, 0.12616024911403656 ], [ 0.3540745675563812, 0.8139376640319824, 0.6261602640151978 ], [ 0.6459254026412964, 0.8139376640319824, 0.8738397359848022 ] ]
{ "a": 7.883412837982178, "b": 7.854380130767822, "c": 9.142300605773926, "alpha": 90, "beta": 99.74781799316406, "gamma": 90 }
15
CeAu6
hard_negative
false
null
0
0
-0.378348
true
[ "metallic" ]
null
mp-1103964
[ "Er", "Ir" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9092094898223877, 0.12101949751377106, 0.08152200281620026 ], [ 0.5907905101776123, 0.6210194826126099, 0.41847801208496094 ], [ 0.5907905101776123, 0.37898048758506775, 0.9184780120849609 ], [ 0.9092094898223877, 0.8789805173873901, 0.5815219879150391 ], [ 0.7786369919776917, 0.567359983921051, 0.18119700253009796 ], [ 0.7213630080223083, 0.06735999882221222, 0.31880301237106323 ], [ 0.7213630080223083, 0.932640016078949, 0.8188030123710632 ], [ 0.7786369919776917, 0.4326399862766266, 0.6811969876289368 ], [ 0, 0.5727609992027283, 0.25 ], [ 0, 0.42723900079727173, 0.75 ], [ 0.4092094898223877, 0.6210194826126099, 0.08152200281620026 ], [ 0.09079050272703171, 0.12101949751377106, 0.41847801208496094 ], [ 0.09079050272703171, 0.8789805173873901, 0.9184780120849609 ], [ 0.4092094898223877, 0.37898048758506775, 0.5815219879150391 ], [ 0.27863699197769165, 0.06735999882221222, 0.18119700253009796 ], [ 0.22136299312114716, 0.567359983921051, 0.31880301237106323 ], [ 0.22136299312114716, 0.4326399862766266, 0.8188030123710632 ], [ 0.27863699197769165, 0.932640016078949, 0.6811969876289368 ], [ 0.5, 0.07276099920272827, 0.25 ], [ 0.5, 0.9272390007972717, 0.75 ], [ 0.8906369805335999, 0.2818889915943146, 0.42662400007247925 ], [ 0.6093630194664001, 0.781889021396637, 0.07337599992752075 ], [ 0.6093630194664001, 0.21811099350452423, 0.5733759999275208 ], [ 0.8906369805335999, 0.718110978603363, 0.9266240000724792 ], [ 0.39063701033592224, 0.781889021396637, 0.42662400007247925 ], [ 0.10936299711465836, 0.2818889915943146, 0.07337599992752075 ], [ 0.10936299711465836, 0.718110978603363, 0.5733759999275208 ], [ 0.39063701033592224, 0.21811099350452423, 0.9266240000724792 ] ]
{ "a": 15.530010223388672, "b": 6.46356201171875, "c": 7.161720275878906, "alpha": 90, "beta": 96.85135650634766, "gamma": 90 }
15
Er5Ir2
hard_negative
false
null
0
0
-0.697694
true
[ "metallic" ]
null
mp-1103978
[ "Tb", "Ir" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.908689022064209, 0.12007699906826019, 0.08230400085449219 ], [ 0.591310977935791, 0.6200770139694214, 0.4176959991455078 ], [ 0.591310977935791, 0.3799229860305786, 0.9176959991455078 ], [ 0.908689022064209, 0.8799229860305786, 0.5823040008544922 ], [ 0.7795575261116028, 0.5667284727096558, 0.18188799917697906 ], [ 0.7204424738883972, 0.06672850251197815, 0.31811198592185974 ], [ 0.7204424738883972, 0.9332715272903442, 0.8181120157241821 ], [ 0.7795575261116028, 0.43327149748802185, 0.6818879842758179 ], [ 0, 0.5714430212974548, 0.25 ], [ 0, 0.42855700850486755, 0.75 ], [ 0.4086889922618866, 0.6200770139694214, 0.08230400085449219 ], [ 0.0913110002875328, 0.12007699906826019, 0.4176959991455078 ], [ 0.0913110002875328, 0.8799229860305786, 0.9176959991455078 ], [ 0.4086889922618866, 0.3799229860305786, 0.5823040008544922 ], [ 0.2795574963092804, 0.06672850251197815, 0.18188799917697906 ], [ 0.2204425036907196, 0.5667284727096558, 0.31811198592185974 ], [ 0.2204425036907196, 0.43327149748802185, 0.8181120157241821 ], [ 0.2795574963092804, 0.9332715272903442, 0.6818879842758179 ], [ 0.5, 0.07144299894571304, 0.25 ], [ 0.5, 0.9285569787025452, 0.75 ], [ 0.8898155093193054, 0.2843495011329651, 0.4269999861717224 ], [ 0.6101844906806946, 0.7843495011329651, 0.0729999989271164 ], [ 0.6101844906806946, 0.2156504988670349, 0.5730000138282776 ], [ 0.8898155093193054, 0.7156504988670349, 0.9269999861717224 ], [ 0.3898155093193054, 0.7843495011329651, 0.4269999861717224 ], [ 0.11018449813127518, 0.2843495011329651, 0.0729999989271164 ], [ 0.11018449813127518, 0.7156504988670349, 0.5730000138282776 ], [ 0.3898155093193054, 0.2156504988670349, 0.9269999861717224 ] ]
{ "a": 15.91120719909668, "b": 6.523911952972412, "c": 7.204964637756348, "alpha": 90, "beta": 96.75718688964844, "gamma": 90 }
15
Tb5Ir2
hard_negative
false
null
0
0
-0.638594
true
[ "metallic" ]
null
mp-1103979
[ "Ru", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.9071896076202393, 0.110576331615448, 0.09086906164884567 ], [ 0.5928103923797607, 0.610576331615448, 0.40913093090057373 ], [ 0.5928103923797607, 0.389423668384552, 0.9091309309005737 ], [ 0.9071896076202393, 0.889423668384552, 0.5908690690994263 ], [ 0.7843377590179443, 0.573496401309967, 0.18587203323841095 ], [ 0.7156622409820557, 0.07349643111228943, 0.31412795186042786 ], [ 0.7156622409820557, 0.926503598690033, 0.8141279816627502 ], [ 0.7843377590179443, 0.42650356888771057, 0.6858720183372498 ], [ 0, 0.5747667551040649, 0.25 ], [ 0, 0.42523324489593506, 0.75 ], [ 0.40718960762023926, 0.610576331615448, 0.09086906164884567 ], [ 0.09281039237976074, 0.110576331615448, 0.40913093090057373 ], [ 0.09281039237976074, 0.889423668384552, 0.9091309309005737 ], [ 0.40718960762023926, 0.389423668384552, 0.5908690690994263 ], [ 0.28433775901794434, 0.07349643111228943, 0.18587203323841095 ], [ 0.21566225588321686, 0.573496401309967, 0.31412795186042786 ], [ 0.21566225588321686, 0.42650356888771057, 0.8141279816627502 ], [ 0.28433775901794434, 0.926503598690033, 0.6858720183372498 ], [ 0.5, 0.07476677000522614, 0.25 ], [ 0.5, 0.9252332448959351, 0.75 ], [ 0.8890883922576904, 0.2829056680202484, 0.42735978960990906 ], [ 0.6109116077423096, 0.782905638217926, 0.07264021784067154 ], [ 0.6109116077423096, 0.2170943319797516, 0.5726402401924133 ], [ 0.8890883922576904, 0.717094361782074, 0.9273597598075867 ], [ 0.38908839225769043, 0.782905638217926, 0.42735978960990906 ], [ 0.11091161519289017, 0.2829056680202484, 0.07264021784067154 ], [ 0.11091161519289017, 0.717094361782074, 0.5726402401924133 ], [ 0.38908839225769043, 0.2170943319797516, 0.9273597598075867 ] ]
{ "a": 16.483715057373047, "b": 6.6177449226379395, "c": 7.329263210296631, "alpha": 90, "beta": 96.3897933959961, "gamma": 90 }
15
Nd5Ru2
hard_negative
false
null
0
0
-0.236989
true
[ "metallic" ]
null
mp-1104150
[ "Ru", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.4066765010356903, 0.6157575249671936, 0.08404199779033661 ], [ 0.09332349896430969, 0.11575750261545181, 0.4159579873085022 ], [ 0.09332349896430969, 0.8842424750328064, 0.9159579873085022 ], [ 0.4066765010356903, 0.3842425048351288, 0.5840420126914978 ], [ 0.2825179994106293, 0.07691899687051773, 0.18448099493980408 ], [ 0.21748200058937073, 0.5769190192222595, 0.3155190050601959 ], [ 0.21748200058937073, 0.42308101058006287, 0.8155189752578735 ], [ 0.2825179994106293, 0.9230809807777405, 0.6844810247421265 ], [ 0, 0.5818175077438354, 0.25 ], [ 0, 0.41818249225616455, 0.75 ], [ 0.9066764712333679, 0.11575750261545181, 0.08404199779033661 ], [ 0.5933235287666321, 0.6157575249671936, 0.4159579873085022 ], [ 0.5933235287666321, 0.3842425048351288, 0.9159579873085022 ], [ 0.9066764712333679, 0.8842424750328064, 0.5840420126914978 ], [ 0.7825180292129517, 0.5769190192222595, 0.18448099493980408 ], [ 0.7174819707870483, 0.07691899687051773, 0.3155190050601959 ], [ 0.7174819707870483, 0.9230809807777405, 0.8155189752578735 ], [ 0.7825180292129517, 0.42308101058006287, 0.6844810247421265 ], [ 0.5, 0.08181750029325485, 0.25 ], [ 0.5, 0.9181824922561646, 0.75 ], [ 0.3901979923248291, 0.787414014339447, 0.4236679971218109 ], [ 0.1098020002245903, 0.287414014339447, 0.07633200287818909 ], [ 0.1098020002245903, 0.712585985660553, 0.5763319730758667 ], [ 0.3901979923248291, 0.21258600056171417, 0.9236680269241333 ], [ 0.8901979923248291, 0.287414014339447, 0.4236679971218109 ], [ 0.6098020076751709, 0.787414014339447, 0.07633200287818909 ], [ 0.6098020076751709, 0.21258600056171417, 0.5763319730758667 ], [ 0.8901979923248291, 0.712585985660553, 0.9236680269241333 ] ]
{ "a": 15.525965690612793, "b": 6.240790843963623, "c": 7.241754055023193, "alpha": 90, "beta": 97.20652770996094, "gamma": 90 }
15
Tm5Ru2
hard_negative
false
null
0
0
-0.404192
true
[ "metallic" ]
null
mp-1104159
[ "Ru", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.9067285656929016, 0.11206500977277756, 0.5891360640525818 ], [ 0.5932714343070984, 0.6120650172233582, 0.9108639359474182 ], [ 0.5932714343070984, 0.38793498277664185, 0.4108639061450958 ], [ 0.9067285656929016, 0.8879349827766418, 0.08913608640432358 ], [ 0.7841627597808838, 0.5739395618438721, 0.6864811778068542 ], [ 0.7158372402191162, 0.07393954694271088, 0.8135188221931458 ], [ 0.7158372402191162, 0.9260604381561279, 0.31351879239082336 ], [ 0.7841627597808838, 0.42606043815612793, 0.18648119270801544 ], [ 0, 0.5760630369186401, 0.75 ], [ 0, 0.42393699288368225, 0.25 ], [ 0.4067285656929016, 0.6120650172233582, 0.5891360640525818 ], [ 0.09327144175767899, 0.11206500977277756, 0.9108639359474182 ], [ 0.09327144175767899, 0.8879349827766418, 0.4108639061450958 ], [ 0.4067285656929016, 0.38793498277664185, 0.08913608640432358 ], [ 0.2841627597808838, 0.07393954694271088, 0.6864811778068542 ], [ 0.2158372402191162, 0.5739395618438721, 0.8135188221931458 ], [ 0.2158372402191162, 0.42606043815612793, 0.31351879239082336 ], [ 0.2841627597808838, 0.9260604381561279, 0.18648119270801544 ], [ 0.5, 0.07606302201747894, 0.75 ], [ 0.5, 0.9239369630813599, 0.25 ], [ 0.8890665769577026, 0.28233811259269714, 0.9263771772384644 ], [ 0.6109334230422974, 0.7823380827903748, 0.5736228227615356 ], [ 0.6109334230422974, 0.21766188740730286, 0.07362283021211624 ], [ 0.8890665769577026, 0.7176619172096252, 0.42637717723846436 ], [ 0.38906657695770264, 0.7823380827903748, 0.9263771772384644 ], [ 0.11093342304229736, 0.28233811259269714, 0.5736228227615356 ], [ 0.11093342304229736, 0.7176619172096252, 0.07362283021211624 ], [ 0.38906657695770264, 0.21766188740730286, 0.42637717723846436 ] ]
{ "a": 16.18219566345215, "b": 6.511376857757568, "c": 7.2896833419799805, "alpha": 90, "beta": 96.79339599609375, "gamma": 90 }
15
Sm5Ru2
hard_negative
false
null
0
0
-0.29034
true
[ "metallic" ]
null
mp-1104160
[ "Pr", "Ir" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9072458744049072, 0.11043675243854523, 0.08218639343976974 ], [ 0.5927541255950928, 0.610436737537384, 0.41781359910964966 ], [ 0.5927541255950928, 0.38956326246261597, 0.9178135991096497 ], [ 0.9072458744049072, 0.889563262462616, 0.5821864008903503 ], [ 0.7829213738441467, 0.5676018595695496, 0.18069866299629211 ], [ 0.7170786261558533, 0.06760183721780777, 0.3193013370037079 ], [ 0.7170786261558533, 0.9323981404304504, 0.8193013668060303 ], [ 0.7829213738441467, 0.4323981702327728, 0.6806986331939697 ], [ 0, 0.5673460960388184, 0.25 ], [ 0, 0.43265387415885925, 0.75 ], [ 0.4072458744049072, 0.610436737537384, 0.08218639343976974 ], [ 0.09275414049625397, 0.11043675243854523, 0.41781359910964966 ], [ 0.09275414049625397, 0.889563262462616, 0.9178135991096497 ], [ 0.4072458744049072, 0.38956326246261597, 0.5821864008903503 ], [ 0.2829214036464691, 0.06760183721780777, 0.18069866299629211 ], [ 0.21707859635353088, 0.5676018595695496, 0.3193013370037079 ], [ 0.21707859635353088, 0.4323981702327728, 0.8193013668060303 ], [ 0.2829214036464691, 0.9323981404304504, 0.6806986331939697 ], [ 0.5, 0.06734611839056015, 0.25 ], [ 0.5, 0.9326539039611816, 0.75 ], [ 0.8884638547897339, 0.2893006503582001, 0.4248272776603699 ], [ 0.6115361452102661, 0.7893006205558777, 0.07517270743846893 ], [ 0.6115361452102661, 0.21069936454296112, 0.5751727223396301 ], [ 0.8884638547897339, 0.7106993794441223, 0.9248272776603699 ], [ 0.3884638547897339, 0.7893006205558777, 0.4248272776603699 ], [ 0.11153615266084671, 0.2893006503582001, 0.07517270743846893 ], [ 0.11153615266084671, 0.7106993794441223, 0.5751727223396301 ], [ 0.3884638547897339, 0.21069936454296112, 0.9248272776603699 ] ]
{ "a": 16.79939079284668, "b": 6.765120983123779, "c": 7.353116989135742, "alpha": 90, "beta": 96.4737548828125, "gamma": 90 }
15
Pr5Ir2
hard_negative
false
null
0
0
-0.547417
true
[ "metallic" ]
null
mp-1104365
[ "Y", "Ir" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9091269969940186, 0.12077599763870239, 0.0815420001745224 ], [ 0.5908730030059814, 0.6207759976387024, 0.4184580147266388 ], [ 0.5908730030059814, 0.3792240023612976, 0.9184579849243164 ], [ 0.9091269969940186, 0.8792240023612976, 0.5815420150756836 ], [ 0.778716504573822, 0.5674185156822205, 0.1810539960861206 ], [ 0.721283495426178, 0.06741850078105927, 0.3189460039138794 ], [ 0.721283495426178, 0.9325814843177795, 0.8189460039138794 ], [ 0.778716504573822, 0.43258151412010193, 0.6810539960861206 ], [ 0, 0.5727584958076477, 0.25 ], [ 0, 0.4272415041923523, 0.75 ], [ 0.40912699699401855, 0.6207759976387024, 0.0815420001745224 ], [ 0.09087300300598145, 0.12077599763870239, 0.4184580147266388 ], [ 0.09087300300598145, 0.8792240023612976, 0.9184579849243164 ], [ 0.40912699699401855, 0.3792240023612976, 0.5815420150756836 ], [ 0.278716504573822, 0.06741850078105927, 0.1810539960861206 ], [ 0.22128349542617798, 0.5674185156822205, 0.3189460039138794 ], [ 0.22128349542617798, 0.43258151412010193, 0.8189460039138794 ], [ 0.278716504573822, 0.9325814843177795, 0.6810539960861206 ], [ 0.5, 0.0727585032582283, 0.25 ], [ 0.5, 0.9272415041923523, 0.75 ], [ 0.8906635046005249, 0.2815364897251129, 0.4267610013484955 ], [ 0.6093364953994751, 0.7815365195274353, 0.07323899865150452 ], [ 0.6093364953994751, 0.2184634953737259, 0.5732390284538269 ], [ 0.8906635046005249, 0.7184634804725647, 0.9267609715461731 ], [ 0.3906635046005249, 0.7815365195274353, 0.4267610013484955 ], [ 0.1093365028500557, 0.2815364897251129, 0.07323899865150452 ], [ 0.1093365028500557, 0.7184634804725647, 0.5732390284538269 ], [ 0.3906635046005249, 0.2184634953737259, 0.9267609715461731 ] ]
{ "a": 15.779374122619629, "b": 6.549304008483887, "c": 7.231269836425781, "alpha": 90, "beta": 96.74916076660156, "gamma": 90 }
15
Y5Ir2
hard_negative
false
null
0
0
-0.612137
true
[ "metallic" ]
null
mp-1104396
[ "La", "Ir" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9083665609359741, 0.1059185117483139, 0.08973289281129837 ], [ 0.5916334390640259, 0.6059185266494751, 0.4102671146392822 ], [ 0.5916334390640259, 0.3940815031528473, 0.9102671146392822 ], [ 0.9083665609359741, 0.8940814733505249, 0.5897328853607178 ], [ 0.7846148014068604, 0.5653479695320129, 0.17137813568115234 ], [ 0.7153851985931396, 0.06534794718027115, 0.32862186431884766 ], [ 0.7153851985931396, 0.9346520304679871, 0.8286218643188477 ], [ 0.7846148014068604, 0.43465206027030945, 0.6713781356811523 ], [ 0, 0.5727614760398865, 0.25 ], [ 0, 0.4272385239601135, 0.75 ], [ 0.4083665609359741, 0.6059185266494751, 0.08973289281129837 ], [ 0.09163344651460648, 0.1059185117483139, 0.4102671146392822 ], [ 0.09163344651460648, 0.8940814733505249, 0.9102671146392822 ], [ 0.4083665609359741, 0.3940815031528473, 0.5897328853607178 ], [ 0.28461480140686035, 0.06534794718027115, 0.17137813568115234 ], [ 0.21538519859313965, 0.5653479695320129, 0.32862186431884766 ], [ 0.21538519859313965, 0.43465206027030945, 0.8286218643188477 ], [ 0.28461480140686035, 0.9346520304679871, 0.6713781356811523 ], [ 0.5, 0.07276149094104767, 0.25 ], [ 0.5, 0.9272385239601135, 0.75 ], [ 0.8874745965003967, 0.2905346751213074, 0.4185456931591034 ], [ 0.6125254034996033, 0.7905346751213074, 0.0814543217420578 ], [ 0.6125254034996033, 0.20946530997753143, 0.581454336643219 ], [ 0.8874745965003967, 0.7094653248786926, 0.918545663356781 ], [ 0.38747459650039673, 0.7905346751213074, 0.4185456931591034 ], [ 0.11252540349960327, 0.2905346751213074, 0.0814543217420578 ], [ 0.11252540349960327, 0.7094653248786926, 0.581454336643219 ], [ 0.38747459650039673, 0.20946530997753143, 0.918545663356781 ] ]
{ "a": 17.052337646484375, "b": 6.8409104347229, "c": 7.384950160980225, "alpha": 90, "beta": 95.27083587646484, "gamma": 90 }
15
La5Ir2
hard_negative
false
null
0
0
-0.558572
true
[ "metallic" ]
null
mp-1104413
[ "Eu", "Pt" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 78, 78, 78, 78, 78, 78, 78, 78 ]
28
2
[ [ 0.908747673034668, 0.10621537268161774, 0.5808764696121216 ], [ 0.591252326965332, 0.6062153577804565, 0.9191235303878784 ], [ 0.591252326965332, 0.39378464221954346, 0.41912350058555603 ], [ 0.908747673034668, 0.8937846422195435, 0.08087649196386337 ], [ 0.7818195223808289, 0.5765358209609985, 0.6798011660575867 ], [ 0.7181804776191711, 0.07653581351041794, 0.8201988339424133 ], [ 0.7181804776191711, 0.9234641790390015, 0.32019883394241333 ], [ 0.7818195223808289, 0.42346417903900146, 0.17980116605758667 ], [ 0, 0.5711897611618042, 0.75 ], [ 0.5, 0.9288102388381958, 0.25 ], [ 0.40874767303466797, 0.6062153577804565, 0.5808764696121216 ], [ 0.09125232696533203, 0.10621537268161774, 0.9191235303878784 ], [ 0.09125232696533203, 0.8937846422195435, 0.41912350058555603 ], [ 0.40874767303466797, 0.39378464221954346, 0.08087649196386337 ], [ 0.28181949257850647, 0.07653581351041794, 0.6798011660575867 ], [ 0.21818049252033234, 0.5765358209609985, 0.8201988339424133 ], [ 0.21818049252033234, 0.42346417903900146, 0.32019883394241333 ], [ 0.28181949257850647, 0.9234641790390015, 0.17980116605758667 ], [ 0.5, 0.071189746260643, 0.75 ], [ 0, 0.4288102686405182, 0.25 ], [ 0.8912816047668457, 0.28910180926322937, 0.9193211197853088 ], [ 0.6087183952331543, 0.789101779460907, 0.5806788802146912 ], [ 0.6087183952331543, 0.21089820563793182, 0.08067891001701355 ], [ 0.8912816047668457, 0.710898220539093, 0.41932108998298645 ], [ 0.3912816047668457, 0.789101779460907, 0.9193211197853088 ], [ 0.1087183877825737, 0.28910180926322937, 0.5806788802146912 ], [ 0.1087183877825737, 0.710898220539093, 0.08067891001701355 ], [ 0.3912816047668457, 0.21089820563793182, 0.41932108998298645 ] ]
{ "a": 16.595731735229492, "b": 6.881871700286865, "c": 7.74873685836792, "alpha": 90, "beta": 97.29265594482422, "gamma": 90 }
15
Eu5Pt2
hard_negative
false
null
0
0
-0.683943
true
[ "metallic" ]
null
mp-1104417
[ "Ru", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.9073570370674133, 0.11490857601165771, 0.10488320142030716 ], [ 0.5926429629325867, 0.6149085760116577, 0.39511680603027344 ], [ 0.5926429629325867, 0.3850914239883423, 0.8951168060302734 ], [ 0.9073570370674133, 0.8850914239883423, 0.6048831939697266 ], [ 0.7856046557426453, 0.5724164247512817, 0.17353405058383942 ], [ 0.7143953442573547, 0.07241643220186234, 0.3264659643173218 ], [ 0.7143953442573547, 0.9275835752487183, 0.8264659643173218 ], [ 0.7856046557426453, 0.42758357524871826, 0.6735340356826782 ], [ 0, 0.5744209885597229, 0.25 ], [ 0, 0.4255790412425995, 0.75 ], [ 0.4073570668697357, 0.6149085760116577, 0.10488320142030716 ], [ 0.09264294803142548, 0.11490857601165771, 0.39511680603027344 ], [ 0.09264294803142548, 0.8850914239883423, 0.8951168060302734 ], [ 0.4073570668697357, 0.3850914239883423, 0.6048831939697266 ], [ 0.28560465574264526, 0.07241643220186234, 0.17353405058383942 ], [ 0.21439534425735474, 0.5724164247512817, 0.3264659643173218 ], [ 0.21439534425735474, 0.42758357524871826, 0.8264659643173218 ], [ 0.28560465574264526, 0.9275835752487183, 0.6735340356826782 ], [ 0.5, 0.07442095875740051, 0.25 ], [ 0.5, 0.9255790114402771, 0.75 ], [ 0.8893031477928162, 0.2774002254009247, 0.417595773935318 ], [ 0.6106968522071838, 0.7774001955986023, 0.0824042409658432 ], [ 0.6106968522071838, 0.22259977459907532, 0.5824042558670044 ], [ 0.8893031477928162, 0.7225998044013977, 0.9175957441329956 ], [ 0.38930314779281616, 0.7774001955986023, 0.417595773935318 ], [ 0.11069686710834503, 0.2774002254009247, 0.0824042409658432 ], [ 0.11069686710834503, 0.7225998044013977, 0.5824042558670044 ], [ 0.38930314779281616, 0.22259977459907532, 0.9175957441329956 ] ]
{ "a": 16.906871795654297, "b": 6.837902545928955, "c": 7.297289848327637, "alpha": 90, "beta": 93.64442443847656, "gamma": 90 }
15
La5Ru2
hard_negative
false
null
0
0
-0.272795
true
[ "metallic" ]
null
mp-1104420
[ "Ru", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.9066630005836487, 0.11575999855995178, 0.5842480063438416 ], [ 0.5933369994163513, 0.6157600283622742, 0.9157519936561584 ], [ 0.5933369994163513, 0.3842400014400482, 0.41575199365615845 ], [ 0.9066630005836487, 0.8842399716377258, 0.08424799889326096 ], [ 0.7824174761772156, 0.5764434933662415, 0.6858940124511719 ], [ 0.7175825238227844, 0.07644350081682205, 0.8141059875488281 ], [ 0.7175825238227844, 0.9235565066337585, 0.3141059875488281 ], [ 0.7824174761772156, 0.42355650663375854, 0.18589399755001068 ], [ 0, 0.5812010169029236, 0.75 ], [ 0, 0.4187990128993988, 0.25 ], [ 0.4066630005836487, 0.6157600283622742, 0.5842480063438416 ], [ 0.09333699941635132, 0.11575999855995178, 0.9157519936561584 ], [ 0.09333699941635132, 0.8842399716377258, 0.41575199365615845 ], [ 0.4066630005836487, 0.3842400014400482, 0.08424799889326096 ], [ 0.28241750597953796, 0.07644350081682205, 0.6858940124511719 ], [ 0.21758249402046204, 0.5764434933662415, 0.8141059875488281 ], [ 0.21758249402046204, 0.42355650663375854, 0.3141059875488281 ], [ 0.28241750597953796, 0.9235565066337585, 0.18589399755001068 ], [ 0.5, 0.08120100200176239, 0.75 ], [ 0.5, 0.9187989830970764, 0.25 ], [ 0.8899449706077576, 0.28753799200057983, 0.9243109822273254 ], [ 0.6100550293922424, 0.7875379920005798, 0.5756890177726746 ], [ 0.6100550293922424, 0.21246199309825897, 0.07568900287151337 ], [ 0.8899449706077576, 0.7124620079994202, 0.4243110120296478 ], [ 0.38994500041007996, 0.7875379920005798, 0.9243109822273254 ], [ 0.11005499958992004, 0.28753799200057983, 0.5756890177726746 ], [ 0.11005499958992004, 0.7124620079994202, 0.07568900287151337 ], [ 0.38994500041007996, 0.21246199309825897, 0.4243110120296478 ] ]
{ "a": 15.856547355651855, "b": 6.381871223449707, "c": 7.310356140136719, "alpha": 90, "beta": 97.04107666015625, "gamma": 90 }
15
Tb5Ru2
hard_negative
false
null
0
0
-0.336996
true
[ "metallic" ]
null
mp-1104500
[ "Sm", "Ir" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9076172709465027, 0.11534137278795242, 0.5824764370918274 ], [ 0.5923827290534973, 0.6153413653373718, 0.9175235629081726 ], [ 0.5923827290534973, 0.3846586346626282, 0.417523592710495 ], [ 0.9076172709465027, 0.8846586346626282, 0.0824764221906662 ], [ 0.7816591858863831, 0.5665567517280579, 0.6819428205490112 ], [ 0.7183408141136169, 0.06655672937631607, 0.8180571794509888 ], [ 0.7183408141136169, 0.9334432482719421, 0.31805717945098877 ], [ 0.7816591858863831, 0.4334432780742645, 0.18194282054901123 ], [ 0, 0.5670563578605652, 0.75 ], [ 0, 0.4329436719417572, 0.25 ], [ 0.4076172709465027, 0.6153413653373718, 0.5824764370918274 ], [ 0.09238272160291672, 0.11534137278795242, 0.9175235629081726 ], [ 0.09238272160291672, 0.8846586346626282, 0.417523592710495 ], [ 0.4076172709465027, 0.3846586346626282, 0.0824764221906662 ], [ 0.28165918588638306, 0.06655672937631607, 0.6819428205490112 ], [ 0.21834079921245575, 0.5665567517280579, 0.8180571794509888 ], [ 0.21834079921245575, 0.4334432780742645, 0.31805717945098877 ], [ 0.28165918588638306, 0.9334432482719421, 0.18194282054901123 ], [ 0.5, 0.0670563355088234, 0.75 ], [ 0.5, 0.9329436421394348, 0.25 ], [ 0.8890323638916016, 0.28552326560020447, 0.9274912476539612 ], [ 0.6109676361083984, 0.7855232357978821, 0.5725087523460388 ], [ 0.6109676361083984, 0.21447673439979553, 0.07250872999429703 ], [ 0.8890323638916016, 0.7144767642021179, 0.42749127745628357 ], [ 0.38903236389160156, 0.7855232357978821, 0.9274912476539612 ], [ 0.11096765100955963, 0.28552326560020447, 0.5725087523460388 ], [ 0.11096765100955963, 0.7144767642021179, 0.07250872999429703 ], [ 0.38903236389160156, 0.21447673439979553, 0.42749127745628357 ] ]
{ "a": 16.28534698486328, "b": 6.643238067626953, "c": 7.221953868865967, "alpha": 90, "beta": 96.54425811767578, "gamma": 90 }
15
Sm5Ir2
hard_negative
false
null
0
0
-0.648043
true
[ "metallic" ]
null
mp-1104525
[ "Nd", "Au" ]
[ 60, 60, 60, 60, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
28
2
[ [ 0.5, 0.1844569891691208, 0.25 ], [ 0.5, 0.815542995929718, 0.75 ], [ 0, 0.684457004070282, 0.25 ], [ 0, 0.315542995929718, 0.75 ], [ 0.09947722405195236, 0.0573730431497097, 0.13760054111480713 ], [ 0.900522768497467, 0.0573730431497097, 0.36239945888519287 ], [ 0.900522768497467, 0.942626953125, 0.8623994588851929 ], [ 0.09947722405195236, 0.942626953125, 0.6376005411148071 ], [ 0.6961336731910706, 0.9156168699264526, 0.07903297990560532 ], [ 0.30386632680892944, 0.9156168699264526, 0.4209670126438141 ], [ 0.30386632680892944, 0.08438312262296677, 0.9209670424461365 ], [ 0.6961336731910706, 0.08438312262296677, 0.5790329575538635 ], [ 0.6476647257804871, 0.812938392162323, 0.3722932040691376 ], [ 0.35233527421951294, 0.812938392162323, 0.12770681083202362 ], [ 0.35233527421951294, 0.187061607837677, 0.6277068257331848 ], [ 0.6476647257804871, 0.187061607837677, 0.8722931742668152 ], [ 0.599477231502533, 0.557373046875, 0.13760054111480713 ], [ 0.40052276849746704, 0.557373046875, 0.36239945888519287 ], [ 0.40052276849746704, 0.442626953125, 0.8623994588851929 ], [ 0.599477231502533, 0.442626953125, 0.6376005411148071 ], [ 0.19613365828990936, 0.41561686992645264, 0.07903297990560532 ], [ 0.8038663268089294, 0.41561686992645264, 0.4209670126438141 ], [ 0.8038663268089294, 0.5843831300735474, 0.9209670424461365 ], [ 0.19613365828990936, 0.5843831300735474, 0.5790329575538635 ], [ 0.14766474068164825, 0.312938392162323, 0.3722932040691376 ], [ 0.8523352742195129, 0.312938392162323, 0.12770681083202362 ], [ 0.8523352742195129, 0.687061607837677, 0.6277068257331848 ], [ 0.14766474068164825, 0.687061607837677, 0.8722931742668152 ] ]
{ "a": 7.821582317352295, "b": 7.822312355041504, "c": 9.181464195251465, "alpha": 90, "beta": 100.1747055053711, "gamma": 90 }
15
NdAu6
hard_negative
false
null
0
0.005497
-0.415397
true
[ "metallic" ]
null
mp-1104605
[ "Nd", "Ir" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.907463550567627, 0.11251150071620941, 0.5820654034614563 ], [ 0.592536449432373, 0.6125115156173706, 0.9179345965385437 ], [ 0.592536449432373, 0.3874885141849518, 0.4179345965385437 ], [ 0.907463550567627, 0.8874884843826294, 0.0820653885602951 ], [ 0.7824928760528564, 0.5674740672111511, 0.6815363764762878 ], [ 0.7175071239471436, 0.06747404485940933, 0.8184636235237122 ], [ 0.7175071239471436, 0.9325259327888489, 0.31846362352371216 ], [ 0.7824928760528564, 0.43252596259117126, 0.18153639137744904 ], [ 0, 0.567274272441864, 0.75 ], [ 0, 0.4327256977558136, 0.25 ], [ 0.40746352076530457, 0.6125115156173706, 0.5820654034614563 ], [ 0.09253647178411484, 0.11251150071620941, 0.9179345965385437 ], [ 0.09253647178411484, 0.8874884843826294, 0.4179345965385437 ], [ 0.40746352076530457, 0.3874885141849518, 0.0820653885602951 ], [ 0.28249284625053406, 0.06747404485940933, 0.6815363764762878 ], [ 0.21750713884830475, 0.5674740672111511, 0.8184636235237122 ], [ 0.21750713884830475, 0.43252596259117126, 0.31846362352371216 ], [ 0.28249284625053406, 0.9325259327888489, 0.18153639137744904 ], [ 0.5, 0.0672743022441864, 0.75 ], [ 0.5, 0.932725727558136, 0.25 ], [ 0.8886382579803467, 0.2879326343536377, 0.9258772730827332 ], [ 0.6113617420196533, 0.7879326343536377, 0.5741227269172668 ], [ 0.6113617420196533, 0.2120673656463623, 0.07412269711494446 ], [ 0.8886382579803467, 0.7120673656463623, 0.42587730288505554 ], [ 0.3886382579803467, 0.7879326343536377, 0.9258772730827332 ], [ 0.11136174201965332, 0.2879326343536377, 0.5741227269172668 ], [ 0.11136174201965332, 0.7120673656463623, 0.07412269711494446 ], [ 0.3886382579803467, 0.2120673656463623, 0.42587730288505554 ] ]
{ "a": 16.60660171508789, "b": 6.719783782958984, "c": 7.297687530517578, "alpha": 90, "beta": 96.5079574584961, "gamma": 90 }
15
Nd5Ir2
hard_negative
false
null
0
0
-0.590958
true
[ "metallic" ]
null
mp-1104610
[ "Pd", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 46, 46, 46, 46, 46, 46, 46, 46 ]
28
2
[ [ 0.9078770875930786, 0.11044449359178543, 0.07949590682983398 ], [ 0.5921229124069214, 0.6104444861412048, 0.420504093170166 ], [ 0.5921229124069214, 0.38955551385879517, 0.920504093170166 ], [ 0.9078770875930786, 0.8895555138587952, 0.579495906829834 ], [ 0.7817845940589905, 0.5783953070640564, 0.18267665803432465 ], [ 0.7182154059410095, 0.0783952996134758, 0.31732332706451416 ], [ 0.7182154059410095, 0.9216046929359436, 0.8173233270645142 ], [ 0.7817845940589905, 0.4216046929359436, 0.6826766729354858 ], [ 0, 0.5802969932556152, 0.25 ], [ 0.5, 0.9197030067443848, 0.75 ], [ 0.4078770875930786, 0.6104444861412048, 0.07949590682983398 ], [ 0.09212291240692139, 0.11044449359178543, 0.420504093170166 ], [ 0.09212291240692139, 0.8895555138587952, 0.920504093170166 ], [ 0.4078770875930786, 0.38955551385879517, 0.579495906829834 ], [ 0.2817845642566681, 0.0783952996134758, 0.18267665803432465 ], [ 0.2182154357433319, 0.5783953070640564, 0.31732332706451416 ], [ 0.2182154357433319, 0.4216046929359436, 0.8173233270645142 ], [ 0.2817845642566681, 0.9216046929359436, 0.6826766729354858 ], [ 0.5, 0.08029697835445404, 0.25 ], [ 0, 0.41970303654670715, 0.75 ], [ 0.8914292454719543, 0.2965661585330963, 0.4205549657344818 ], [ 0.6085707545280457, 0.7965661883354187, 0.07944504171609879 ], [ 0.6085707545280457, 0.2034338414669037, 0.5794450640678406 ], [ 0.8914292454719543, 0.7034338116645813, 0.9205549359321594 ], [ 0.39142924547195435, 0.7965661883354187, 0.4205549657344818 ], [ 0.10857074707746506, 0.2965661585330963, 0.07944504171609879 ], [ 0.10857074707746506, 0.7034338116645813, 0.5794450640678406 ], [ 0.39142924547195435, 0.2034338414669037, 0.9205549359321594 ] ]
{ "a": 16.953767776489258, "b": 6.82047176361084, "c": 7.826040744781494, "alpha": 90, "beta": 97.36723327636719, "gamma": 90 }
15
Eu5Pd2
hard_negative
false
null
0
0
-0.476084
true
[ "metallic" ]
null
mp-1104652
[ "Co", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 27, 27, 27, 27, 27, 27, 27, 27 ]
28
2
[ [ 0.9054182171821594, 0.1069098636507988, 0.0908832997083664 ], [ 0.5945817828178406, 0.6069098711013794, 0.4091166853904724 ], [ 0.5945817828178406, 0.3930901288986206, 0.9091166853904724 ], [ 0.9054182171821594, 0.8930901288986206, 0.5908833146095276 ], [ 0.7867430448532104, 0.5667813420295715, 0.17544740438461304 ], [ 0.7132569551467896, 0.06678131967782974, 0.32455259561538696 ], [ 0.7132569551467896, 0.9332186579704285, 0.824552595615387 ], [ 0.7867430448532104, 0.43321868777275085, 0.675447404384613 ], [ 0, 0.5666796565055847, 0.25 ], [ 0, 0.4333203434944153, 0.75 ], [ 0.4054182171821594, 0.6069098711013794, 0.0908832997083664 ], [ 0.09458179026842117, 0.1069098636507988, 0.4091166853904724 ], [ 0.09458179026842117, 0.8930901288986206, 0.9091166853904724 ], [ 0.4054182171821594, 0.3930901288986206, 0.5908833146095276 ], [ 0.28674304485321045, 0.06678131967782974, 0.17544740438461304 ], [ 0.21325697004795074, 0.5667813420295715, 0.32455259561538696 ], [ 0.21325697004795074, 0.43321868777275085, 0.824552595615387 ], [ 0.28674304485321045, 0.9332186579704285, 0.675447404384613 ], [ 0.5, 0.06667964905500412, 0.25 ], [ 0.5, 0.9333203434944153, 0.75 ], [ 0.8890119791030884, 0.2841106653213501, 0.4270861744880676 ], [ 0.6109880208969116, 0.7841106653213501, 0.07291381806135178 ], [ 0.6109880208969116, 0.2158893346786499, 0.5729138255119324 ], [ 0.8890119791030884, 0.7158893346786499, 0.9270861744880676 ], [ 0.3890119791030884, 0.7841106653213501, 0.4270861744880676 ], [ 0.11098802834749222, 0.2841106653213501, 0.07291381806135178 ], [ 0.11098802834749222, 0.7158893346786499, 0.5729138255119324 ], [ 0.3890119791030884, 0.2158893346786499, 0.9270861744880676 ] ]
{ "a": 16.60389518737793, "b": 6.55068302154541, "c": 7.0039167404174805, "alpha": 90, "beta": 95.1650619506836, "gamma": 90 }
15
Nd5Co2
hard_negative
false
null
0
0.029408
0.020939
true
[ "metallic" ]
null
mp-1104669
[ "Ca", "Pd" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 46, 46, 46, 46, 46, 46, 46, 46 ]
28
2
[ [ 0.9091013669967651, 0.1082255020737648, 0.5824264883995056 ], [ 0.5908986330032349, 0.6082255244255066, 0.9175735116004944 ], [ 0.5908986330032349, 0.3917745053768158, 0.4175735414028168 ], [ 0.9091013669967651, 0.8917744755744934, 0.08242645859718323 ], [ 0.7831843495368958, 0.5800912976264954, 0.6796419024467468 ], [ 0.7168156504631042, 0.08009129762649536, 0.8203580975532532 ], [ 0.7168156504631042, 0.9199087023735046, 0.3203580975532532 ], [ 0.7831843495368958, 0.41990870237350464, 0.17964188754558563 ], [ 0, 0.5766193270683289, 0.75 ], [ 0, 0.42338067293167114, 0.25 ], [ 0.40910136699676514, 0.6082255244255066, 0.5824264883995056 ], [ 0.09089864790439606, 0.1082255020737648, 0.9175735116004944 ], [ 0.09089864790439606, 0.8917744755744934, 0.4175735414028168 ], [ 0.40910136699676514, 0.3917745053768158, 0.08242645859718323 ], [ 0.28318431973457336, 0.08009129762649536, 0.6796419024467468 ], [ 0.21681568026542664, 0.5800912976264954, 0.8203580975532532 ], [ 0.21681568026542664, 0.41990870237350464, 0.3203580975532532 ], [ 0.28318431973457336, 0.9199087023735046, 0.17964188754558563 ], [ 0.5, 0.07661934196949005, 0.75 ], [ 0.5, 0.9233806729316711, 0.25 ], [ 0.889398455619812, 0.291461318731308, 0.9181620478630066 ], [ 0.610601544380188, 0.7914613485336304, 0.5818379521369934 ], [ 0.610601544380188, 0.20853868126869202, 0.081837959587574 ], [ 0.889398455619812, 0.7085386514663696, 0.4181620478630066 ], [ 0.389398455619812, 0.7914613485336304, 0.9181620478630066 ], [ 0.11060154438018799, 0.291461318731308, 0.5818379521369934 ], [ 0.11060154438018799, 0.7085386514663696, 0.081837959587574 ], [ 0.389398455619812, 0.20853868126869202, 0.4181620478630066 ] ]
{ "a": 16.531705856323242, "b": 6.677450180053711, "c": 7.71543550491333, "alpha": 90, "beta": 97.33853912353516, "gamma": 90 }
15
Ca5Pd2
hard_negative
false
null
0
0
-0.477749
true
[ "metallic" ]
null
mp-1104687
[ "Ho", "Ir" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9091140031814575, 0.1211640015244484, 0.08171900361776352 ], [ 0.5908859968185425, 0.6211640238761902, 0.4182809889316559 ], [ 0.5908859968185425, 0.3788360059261322, 0.9182810187339783 ], [ 0.9091140031814575, 0.8788359761238098, 0.5817189812660217 ], [ 0.7787824869155884, 0.5672125220298767, 0.18135300278663635 ], [ 0.7212175130844116, 0.06721249967813492, 0.31864699721336365 ], [ 0.7212175130844116, 0.9327874779701233, 0.818647027015686 ], [ 0.7787824869155884, 0.4327875077724457, 0.681352972984314 ], [ 0, 0.5727095007896423, 0.25 ], [ 0, 0.42729049921035767, 0.75 ], [ 0.4091140031814575, 0.6211640238761902, 0.08171900361776352 ], [ 0.09088599681854248, 0.1211640015244484, 0.4182809889316559 ], [ 0.09088599681854248, 0.8788359761238098, 0.9182810187339783 ], [ 0.4091140031814575, 0.3788360059261322, 0.5817189812660217 ], [ 0.2787824869155884, 0.06721249967813492, 0.18135300278663635 ], [ 0.22121749818325043, 0.5672125220298767, 0.31864699721336365 ], [ 0.22121749818325043, 0.4327875077724457, 0.818647027015686 ], [ 0.2787824869155884, 0.9327874779701233, 0.681352972984314 ], [ 0.5, 0.07270950078964233, 0.25 ], [ 0.5, 0.9272904992103577, 0.75 ], [ 0.8905205130577087, 0.2822754979133606, 0.42663800716400146 ], [ 0.6094794869422913, 0.7822754979133606, 0.07336200028657913 ], [ 0.6094794869422913, 0.2177245020866394, 0.5733619928359985 ], [ 0.8905205130577087, 0.7177245020866394, 0.9266380071640015 ], [ 0.39052051305770874, 0.7822754979133606, 0.42663800716400146 ], [ 0.10947950184345245, 0.2822754979133606, 0.07336200028657913 ], [ 0.10947950184345245, 0.7177245020866394, 0.5733619928359985 ], [ 0.39052051305770874, 0.2177245020866394, 0.9266380071640015 ] ]
{ "a": 15.627717018127441, "b": 6.485311985015869, "c": 7.170228481292725, "alpha": 90, "beta": 96.81372833251953, "gamma": 90 }
15
Ho5Ir2
hard_negative
false
null
0
0
-0.668813
true
[ "metallic" ]
null
mp-1104805
[ "Dy", "Ir" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.4069899916648865, 0.6150760054588318, 0.5837479829788208 ], [ 0.09301000088453293, 0.11507599800825119, 0.9162520170211792 ], [ 0.09301000088453293, 0.8849239945411682, 0.4162519872188568 ], [ 0.4069899916648865, 0.3849239945411682, 0.083747997879982 ], [ 0.2804650068283081, 0.07078000158071518, 0.6842610239982605 ], [ 0.2195349931716919, 0.5707799792289734, 0.8157389760017395 ], [ 0.2195349931716919, 0.4292199909687042, 0.3157390058040619 ], [ 0.2804650068283081, 0.9292200207710266, 0.1842609941959381 ], [ 0, 0.5701180100440979, 0.75 ], [ 0, 0.4298819899559021, 0.25 ], [ 0.9069899916648865, 0.11507599800825119, 0.5837479829788208 ], [ 0.5930100083351135, 0.6150760054588318, 0.9162520170211792 ], [ 0.5930100083351135, 0.3849239945411682, 0.4162519872188568 ], [ 0.9069899916648865, 0.8849239945411682, 0.083747997879982 ], [ 0.7804650068283081, 0.5707799792289734, 0.6842610239982605 ], [ 0.7195349931716919, 0.07078000158071518, 0.8157389760017395 ], [ 0.7195349931716919, 0.9292200207710266, 0.3157390058040619 ], [ 0.7804650068283081, 0.4292199909687042, 0.1842609941959381 ], [ 0.5, 0.0701180025935173, 0.75 ], [ 0.5, 0.9298819899559021, 0.25 ], [ 0.3887239992618561, 0.7882329821586609, 0.9252780079841614 ], [ 0.11127600073814392, 0.2882330119609833, 0.5747219920158386 ], [ 0.11127600073814392, 0.7117670178413391, 0.07472199946641922 ], [ 0.3887239992618561, 0.21176700294017792, 0.4252780079841614 ], [ 0.8887240290641785, 0.2882330119609833, 0.9252780079841614 ], [ 0.6112759709358215, 0.7882329821586609, 0.5747219920158386 ], [ 0.6112759709358215, 0.21176700294017792, 0.07472199946641922 ], [ 0.8887240290641785, 0.7117670178413391, 0.4252780079841614 ] ]
{ "a": 15.921987533569336, "b": 6.4768781661987305, "c": 7.192069053649902, "alpha": 90, "beta": 97.15436553955078, "gamma": 90 }
15
Dy5Ir2
hard_negative
false
null
0
0
-0.652538
true
[ "metallic" ]
null
mp-1104820
[ "Ru", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.906729519367218, 0.11549250036478043, 0.5843219757080078 ], [ 0.593270480632782, 0.6154925227165222, 0.9156780242919922 ], [ 0.593270480632782, 0.38450750708580017, 0.4156779944896698 ], [ 0.906729519367218, 0.8845074772834778, 0.0843219980597496 ], [ 0.7823929786682129, 0.5765910148620605, 0.6854339838027954 ], [ 0.7176070213317871, 0.07659099996089935, 0.8145660161972046 ], [ 0.7176070213317871, 0.9234089851379395, 0.3145659863948822 ], [ 0.7823929786682129, 0.42340898513793945, 0.1854339987039566 ], [ 0, 0.581233024597168, 0.75 ], [ 0, 0.4187670052051544, 0.25 ], [ 0.40672948956489563, 0.6154925227165222, 0.5843219757080078 ], [ 0.09327050298452377, 0.11549250036478043, 0.9156780242919922 ], [ 0.09327050298452377, 0.8845074772834778, 0.4156779944896698 ], [ 0.40672948956489563, 0.38450750708580017, 0.0843219980597496 ], [ 0.2823930084705353, 0.07659099996089935, 0.6854339838027954 ], [ 0.21760700643062592, 0.5765910148620605, 0.8145660161972046 ], [ 0.21760700643062592, 0.42340898513793945, 0.3145659863948822 ], [ 0.2823930084705353, 0.9234089851379395, 0.1854339987039566 ], [ 0.5, 0.08123300224542618, 0.75 ], [ 0.5, 0.918766975402832, 0.25 ], [ 0.8900185227394104, 0.2875105142593384, 0.9239979982376099 ], [ 0.6099814772605896, 0.7875105142593384, 0.5760020017623901 ], [ 0.6099814772605896, 0.21248950064182281, 0.07600200176239014 ], [ 0.8900185227394104, 0.7124894857406616, 0.42399799823760986 ], [ 0.390018492937088, 0.7875105142593384, 0.9239979982376099 ], [ 0.10998149961233139, 0.2875105142593384, 0.5760020017623901 ], [ 0.10998149961233139, 0.7124894857406616, 0.07600200176239014 ], [ 0.390018492937088, 0.21248950064182281, 0.42399799823760986 ] ]
{ "a": 15.666772842407227, "b": 6.301741123199463, "c": 7.268311977386475, "alpha": 90, "beta": 97.19329071044922, "gamma": 90 }
15
Ho5Ru2
hard_negative
false
null
0
0
-0.363317
true
[ "metallic" ]
null
mp-1104821
[ "Co", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 27, 27, 27, 27, 27, 27, 27, 27 ]
28
2
[ [ 0.9053841829299927, 0.10514015704393387, 0.5903118252754211 ], [ 0.5946158170700073, 0.6051401495933533, 0.9096881747245789 ], [ 0.5946158170700073, 0.39485985040664673, 0.40968820452690125 ], [ 0.9053841829299927, 0.8948598504066467, 0.09031180292367935 ], [ 0.7875238060951233, 0.5669888257980347, 0.6738252639770508 ], [ 0.7124761939048767, 0.06698880344629288, 0.8261747360229492 ], [ 0.7124761939048767, 0.9330111742019653, 0.32617470622062683 ], [ 0.7875238060951233, 0.4330112040042877, 0.17382527887821198 ], [ 0, 0.5659213066101074, 0.75 ], [ 0, 0.4340786933898926, 0.25 ], [ 0.40538421273231506, 0.6051401495933533, 0.5903118252754211 ], [ 0.09461578726768494, 0.10514015704393387, 0.9096881747245789 ], [ 0.09461578726768494, 0.8948598504066467, 0.40968820452690125 ], [ 0.40538421273231506, 0.39485985040664673, 0.09031180292367935 ], [ 0.2875238358974457, 0.06698880344629288, 0.6738252639770508 ], [ 0.21247617900371552, 0.5669888257980347, 0.8261747360229492 ], [ 0.21247617900371552, 0.4330112040042877, 0.32617470622062683 ], [ 0.2875238358974457, 0.9330111742019653, 0.17382527887821198 ], [ 0.5, 0.06592129915952682, 0.75 ], [ 0.5, 0.9340786933898926, 0.25 ], [ 0.8896604776382446, 0.28555986285209656, 0.9256138205528259 ], [ 0.6103395223617554, 0.785559892654419, 0.5743861794471741 ], [ 0.6103395223617554, 0.21444013714790344, 0.07438617199659348 ], [ 0.8896604776382446, 0.714440107345581, 0.4256138205528259 ], [ 0.389660507440567, 0.785559892654419, 0.9256138205528259 ], [ 0.11033950001001358, 0.28555986285209656, 0.5743861794471741 ], [ 0.11033950001001358, 0.714440107345581, 0.07438617199659348 ], [ 0.389660507440567, 0.21444013714790344, 0.4256138205528259 ] ]
{ "a": 16.78880500793457, "b": 6.597109317779541, "c": 7.060472011566162, "alpha": 90, "beta": 94.99557495117188, "gamma": 90 }
15
Pr5Co2
hard_negative
false
null
0
0.057408
0.056822
true
[ "metallic" ]
null
mp-1104898
[ "Y", "Ru" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 39, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.9064624905586243, 0.11497949808835983, 0.08462599664926529 ], [ 0.5935375094413757, 0.6149795055389404, 0.4153740108013153 ], [ 0.5935375094413757, 0.38502049446105957, 0.9153739809989929 ], [ 0.9064624905586243, 0.8850204944610596, 0.5846260190010071 ], [ 0.7825785279273987, 0.5763394832611084, 0.18515899777412415 ], [ 0.7174214720726013, 0.07633949816226959, 0.31484100222587585 ], [ 0.7174214720726013, 0.9236605167388916, 0.8148409724235535 ], [ 0.7825785279273987, 0.4236604869365692, 0.6851590275764465 ], [ 0, 0.5796610116958618, 0.25 ], [ 0, 0.4203389883041382, 0.75 ], [ 0.40646249055862427, 0.6149795055389404, 0.08462599664926529 ], [ 0.09353750199079514, 0.11497949808835983, 0.4153740108013153 ], [ 0.09353750199079514, 0.8850204944610596, 0.9153739809989929 ], [ 0.40646249055862427, 0.38502049446105957, 0.5846260190010071 ], [ 0.2825784981250763, 0.07633949816226959, 0.18515899777412415 ], [ 0.2174215018749237, 0.5763394832611084, 0.31484100222587585 ], [ 0.2174215018749237, 0.4236604869365692, 0.8148409724235535 ], [ 0.2825784981250763, 0.9236605167388916, 0.6851590275764465 ], [ 0.5, 0.07966099679470062, 0.25 ], [ 0.5, 0.9203389883041382, 0.75 ], [ 0.890093982219696, 0.28717198967933655, 0.42406201362609863 ], [ 0.609906017780304, 0.7871720194816589, 0.07593800127506256 ], [ 0.609906017780304, 0.21282799541950226, 0.5759379863739014 ], [ 0.890093982219696, 0.7128279805183411, 0.9240620136260986 ], [ 0.39009401202201843, 0.7871720194816589, 0.42406201362609863 ], [ 0.10990600287914276, 0.28717198967933655, 0.07593800127506256 ], [ 0.10990600287914276, 0.7128279805183411, 0.5759379863739014 ], [ 0.39009401202201843, 0.21282799541950226, 0.9240620136260986 ] ]
{ "a": 15.835028648376465, "b": 6.358565807342529, "c": 7.313973903656006, "alpha": 90, "beta": 97.10409545898438, "gamma": 90 }
15
Y5Ru2
hard_negative
false
null
0
0
-0.303036
true
[ "metallic" ]
null
mp-1104937
[ "Ru", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.907329797744751, 0.11002296954393387, 0.5919324159622192 ], [ 0.592670202255249, 0.6100229620933533, 0.9080675840377808 ], [ 0.592670202255249, 0.38997703790664673, 0.40806758403778076 ], [ 0.907329797744751, 0.8899770379066467, 0.09193240851163864 ], [ 0.7845858335494995, 0.5736597776412964, 0.6848835945129395 ], [ 0.7154141664505005, 0.073659747838974, 0.8151164054870605 ], [ 0.7154141664505005, 0.9263402223587036, 0.31511640548706055 ], [ 0.7845858335494995, 0.426340252161026, 0.18488359451293945 ], [ 0, 0.5741700530052185, 0.75 ], [ 0.5, 0.9258299469947815, 0.25 ], [ 0.4073297679424286, 0.6100229620933533, 0.5919324159622192 ], [ 0.09267023205757141, 0.11002296954393387, 0.9080675840377808 ], [ 0.09267023205757141, 0.8899770379066467, 0.40806758403778076 ], [ 0.4073297679424286, 0.38997703790664673, 0.09193240851163864 ], [ 0.2845858037471771, 0.073659747838974, 0.6848835945129395 ], [ 0.21541419625282288, 0.5736597776412964, 0.8151164054870605 ], [ 0.21541419625282288, 0.426340252161026, 0.31511640548706055 ], [ 0.2845858037471771, 0.9263402223587036, 0.18488359451293945 ], [ 0.5, 0.07417003065347672, 0.75 ], [ 0, 0.4258299767971039, 0.25 ], [ 0.8891491293907166, 0.2830059230327606, 0.927757978439331 ], [ 0.6108508706092834, 0.783005952835083, 0.572242021560669 ], [ 0.6108508706092834, 0.21699406206607819, 0.07224203646183014 ], [ 0.8891491293907166, 0.716994047164917, 0.42775794863700867 ], [ 0.38914912939071655, 0.783005952835083, 0.927757978439331 ], [ 0.11085087805986404, 0.2830059230327606, 0.572242021560669 ], [ 0.11085087805986404, 0.716994047164917, 0.07224203646183014 ], [ 0.38914912939071655, 0.21699406206607819, 0.42775794863700867 ] ]
{ "a": 16.650341033935547, "b": 6.687786102294922, "c": 7.356897354125977, "alpha": 90, "beta": 96.06388854980469, "gamma": 90 }
15
Pr5Ru2
hard_negative
false
null
0
0
-0.194731
true
[ "metallic" ]
null
mp-1105081
[ "Tm", "Ir" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 77, 77, 77, 77, 77, 77, 77, 77 ]
28
2
[ [ 0.9092710018157959, 0.12096600234508514, 0.08084599673748016 ], [ 0.5907289981842041, 0.6209660172462463, 0.41915398836135864 ], [ 0.5907289981842041, 0.37903401255607605, 0.9191539883613586 ], [ 0.9092710018157959, 0.8790339827537537, 0.5808460116386414 ], [ 0.7784479856491089, 0.5675039887428284, 0.1812880039215088 ], [ 0.7215520143508911, 0.06750400364398956, 0.3187119960784912 ], [ 0.7215520143508911, 0.9324960112571716, 0.8187119960784912 ], [ 0.7784479856491089, 0.43249601125717163, 0.6812880039215088 ], [ 0, 0.5733190178871155, 0.25 ], [ 0, 0.4266810119152069, 0.75 ], [ 0.4092710018157959, 0.6209660172462463, 0.08084599673748016 ], [ 0.0907289981842041, 0.12096600234508514, 0.41915398836135864 ], [ 0.0907289981842041, 0.8790339827537537, 0.9191539883613586 ], [ 0.4092710018157959, 0.37903401255607605, 0.5808460116386414 ], [ 0.2784479856491089, 0.06750400364398956, 0.1812880039215088 ], [ 0.22155199944972992, 0.5675039887428284, 0.3187119960784912 ], [ 0.22155199944972992, 0.43249601125717163, 0.8187119960784912 ], [ 0.2784479856491089, 0.9324960112571716, 0.6812880039215088 ], [ 0.5, 0.07331900298595428, 0.25 ], [ 0.5, 0.9266809821128845, 0.75 ], [ 0.8908705115318298, 0.28101950883865356, 0.4268510043621063 ], [ 0.6091294884681702, 0.7810195088386536, 0.07314900308847427 ], [ 0.6091294884681702, 0.21898050606250763, 0.5731490254402161 ], [ 0.8908705115318298, 0.7189804911613464, 0.9268509745597839 ], [ 0.39087051153182983, 0.7810195088386536, 0.4268510043621063 ], [ 0.10912950336933136, 0.28101950883865356, 0.07314900308847427 ], [ 0.10912950336933136, 0.7189804911613464, 0.5731490254402161 ], [ 0.39087051153182983, 0.21898050606250763, 0.9268509745597839 ] ]
{ "a": 15.407175064086914, "b": 6.444629192352295, "c": 7.1655192375183105, "alpha": 90, "beta": 96.96519470214844, "gamma": 90 }
15
Tm5Ir2
hard_negative
false
null
0
0
-0.711505
true
[ "metallic" ]
null
mp-11508
[ "P", "Mo" ]
[ 42, 42, 42, 42, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
20
2
[ [ 0.5, 0.5596253871917725, 0.25 ], [ 0, 0.9403746128082275, 0.75 ], [ 0, 0.05962540954351425, 0.25 ], [ 0.5, 0.44037458300590515, 0.75 ], [ 0.22184163331985474, 0.7233579754829407, 0.31116557121276855 ], [ 0.7781583666801453, 0.7233579754829407, 0.18883444368839264 ], [ 0.7204790115356445, 0.9062840938568115, 0.31584909558296204 ], [ 0.27952098846435547, 0.9062840938568115, 0.18415090441703796 ], [ 0.7795209884643555, 0.5937159061431885, 0.6841508746147156 ], [ 0.22047901153564453, 0.5937159061431885, 0.8158491253852844 ], [ 0.7218416333198547, 0.7766420245170593, 0.8111655712127686 ], [ 0.27815836668014526, 0.7766420245170593, 0.6888344287872314 ], [ 0.7218416333198547, 0.22335797548294067, 0.31116557121276855 ], [ 0.27815836668014526, 0.22335797548294067, 0.18883444368839264 ], [ 0.22047901153564453, 0.40628406405448914, 0.31584909558296204 ], [ 0.7795209884643555, 0.40628406405448914, 0.18415090441703796 ], [ 0.27952098846435547, 0.09371592849493027, 0.6841508746147156 ], [ 0.7204790115356445, 0.09371592849493027, 0.8158491253852844 ], [ 0.22184163331985474, 0.2766420245170593, 0.8111655712127686 ], [ 0.7781583666801453, 0.2766420245170593, 0.6888344287872314 ] ]
{ "a": 5.317628860473633, "b": 11.157689094543457, "c": 5.857739448547363, "alpha": 90, "beta": 110.84060668945312, "gamma": 90 }
15
MoP4
hard_negative
false
null
0
0
-0.379859
true
[ "metallic" ]
null
mp-1167
[ "C", "F" ]
[ 6, 6, 6, 6, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
20
2
[ [ 0, 0.9301323294639587, 0.75 ], [ 0.5, 0.5698676705360413, 0.25 ], [ 0.5, 0.43013232946395874, 0.75 ], [ 0, 0.06986766308546066, 0.25 ], [ 0.8517019748687744, 0.11380097270011902, 0.7057160139083862 ], [ 0.6482980251312256, 0.6138009428977966, 0.7942839860916138 ], [ 0.6482980251312256, 0.386199027299881, 0.29428398609161377 ], [ 0.8517019748687744, 0.8861990571022034, 0.20571601390838623 ], [ 0.5349538922309875, 0.7541863322257996, 0.3965217173099518 ], [ 0.46504607796669006, 0.7541863322257996, 0.10347829014062881 ], [ 0.9650461077690125, 0.7458136677742004, 0.6034783124923706 ], [ 0.03495391458272934, 0.7458136677742004, 0.8965216875076294 ], [ 0.3517019748687744, 0.6138009428977966, 0.7057160139083862 ], [ 0.14829802513122559, 0.11380097270011902, 0.7942839860916138 ], [ 0.14829802513122559, 0.8861990571022034, 0.29428398609161377 ], [ 0.3517019748687744, 0.386199027299881, 0.20571601390838623 ], [ 0.03495391458272934, 0.25418636202812195, 0.3965217173099518 ], [ 0.9650461077690125, 0.25418636202812195, 0.10347829014062881 ], [ 0.46504607796669006, 0.24581363797187805, 0.6034783124923706 ], [ 0.5349538922309875, 0.24581363797187805, 0.8965216875076294 ] ]
{ "a": 8.258417129516602, "b": 4.182880401611328, "c": 8.218494415283203, "alpha": 90, "beta": 120.06854248046875, "gamma": 90 }
15
CF4
general_inorganic
false
null
9.0653
0
-1.904166
false
[ "halide" ]
null
mp-11684
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
48
2
[ [ 0.7155079245567322, 0.5920679569244385, 0.9588658213615417 ], [ 0.2844920754432678, 0.5920679569244385, 0.5411341786384583 ], [ 0.2844920754432678, 0.4079320430755615, 0.04113417863845825 ], [ 0.7155079245567322, 0.4079320430755615, 0.45886582136154175 ], [ 0.8172912001609802, 0.6414586901664734, 0.427472323179245 ], [ 0.18270879983901978, 0.6414586901664734, 0.0725276917219162 ], [ 0.18270879983901978, 0.358541339635849, 0.5725277066230774 ], [ 0.8172912001609802, 0.358541339635849, 0.9274722933769226 ], [ 0.21550792455673218, 0.09206794947385788, 0.9588658213615417 ], [ 0.7844920754432678, 0.09206794947385788, 0.5411341786384583 ], [ 0.7844920754432678, 0.9079320430755615, 0.04113417863845825 ], [ 0.21550792455673218, 0.9079320430755615, 0.45886582136154175 ], [ 0.3172912001609802, 0.1414586752653122, 0.427472323179245 ], [ 0.6827087998390198, 0.1414586752653122, 0.0725276917219162 ], [ 0.6827087998390198, 0.8585413098335266, 0.5725277066230774 ], [ 0.3172912001609802, 0.8585413098335266, 0.9274722933769226 ], [ 0.29217419028282166, 0.5382447242736816, 0.023462560027837753 ], [ 0.707825779914856, 0.5382447242736816, 0.47653743624687195 ], [ 0.707825779914856, 0.46175530552864075, 0.9765374660491943 ], [ 0.29217419028282166, 0.46175530552864075, 0.5234625339508057 ], [ 0.7337056994438171, 0.646316409111023, 0.17216278612613678 ], [ 0.26629430055618286, 0.646316409111023, 0.3278372287750244 ], [ 0.26629430055618286, 0.35368359088897705, 0.8278372287750244 ], [ 0.7337056994438171, 0.35368359088897705, 0.6721627712249756 ], [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.5, 0.36546117067337036, 0.25 ], [ 0.5, 0.6345388293266296, 0.75 ], [ 0.0754343792796135, 0.37443169951438904, 0.06006231904029846 ], [ 0.9245656132698059, 0.37443169951438904, 0.43993768095970154 ], [ 0.9245656132698059, 0.6255682706832886, 0.9399376511573792 ], [ 0.0754343792796135, 0.6255682706832886, 0.5600623488426208 ], [ 0.792174220085144, 0.03824469447135925, 0.023462560027837753 ], [ 0.20782580971717834, 0.03824469447135925, 0.47653743624687195 ], [ 0.20782580971717834, 0.9617552757263184, 0.9765374660491943 ], [ 0.792174220085144, 0.9617552757263184, 0.5234625339508057 ], [ 0.23370571434497833, 0.14631639420986176, 0.17216278612613678 ], [ 0.7662943005561829, 0.14631639420986176, 0.3278372287750244 ], [ 0.7662943005561829, 0.853683590888977, 0.8278372287750244 ], [ 0.23370571434497833, 0.853683590888977, 0.6721627712249756 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.75, 0.5 ], [ 0, 0.8654611706733704, 0.25 ], [ 0, 0.13453881442546844, 0.75 ], [ 0.5754343867301941, 0.8744317293167114, 0.06006231904029846 ], [ 0.4245656132698059, 0.8744317293167114, 0.43993768095970154 ], [ 0.4245656132698059, 0.12556830048561096, 0.9399376511573792 ], [ 0.5754343867301941, 0.12556830048561096, 0.5600623488426208 ] ]
{ "a": 7.136336803436279, "b": 12.39428997039795, "c": 7.133126258850098, "alpha": 90, "beta": 119.45897674560547, "gamma": 90 }
15
SiO2
general_inorganic
false
null
5.5458
0.013726
-3.259105
false
[ "oxide", "silicate" ]
null
mp-1173629
[ "S", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
92
2
[ [ 0.5892599821090698, 0.7494549751281738, 0.0003650000144261867 ], [ 0.8598604798316956, 0.5462055206298828, 0.31466200947761536 ], [ 0.9107400178909302, 0.7505450248718262, 0.9996349811553955 ], [ 0, 0.5595430135726929, 0.25 ], [ 0.8598604798316956, 0.4537945091724396, 0.814661979675293 ], [ 0.9721270203590393, 0.9556049704551697, 0.6869189739227295 ], [ 0, 0.44045698642730713, 0.75 ], [ 0.6401395201683044, 0.04620549827814102, 0.18533800542354584 ], [ 0.9107400178909302, 0.24945500493049622, 0.4996350109577179 ], [ 0.5892599821090698, 0.2505449950695038, 0.5003650188446045 ], [ 0.8317390084266663, 0.056150998920202255, 0.25053900480270386 ], [ 0.5278729796409607, 0.5443950295448303, 0.3130809962749481 ], [ 0.6401395201683044, 0.9537944793701172, 0.685338020324707 ], [ 0.8317390084266663, 0.9438490271568298, 0.7505390048027039 ], [ 0.5278729796409607, 0.45560500025749207, 0.8130810260772705 ], [ 0.6682609915733337, 0.5561509728431702, 0.24946099519729614 ], [ 0.6925860047340393, 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{ "a": 10.085833549499512, "b": 5.45678186416626, "c": 35.26681900024414, "alpha": 90, "beta": 93.97471618652344, "gamma": 90 }
15
Nb11S12
hard_negative
false
null
0
0.56138
-0.708162
true
[ "sulfide", "metallic" ]
null
mp-1178416
[ "O", "Cr" ]
[ 24, 24, 24, 24, 8, 8, 8, 8 ]
8
2
[ [ 0.25, 0.25, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.25, 0.75, 0.5 ], [ 0, 0.4867570102214813, 0.25 ], [ 0, 0.5132430195808411, 0.75 ], [ 0.5, 0.9867569804191589, 0.25 ], [ 0.5, 0.013243000023066998, 0.75 ] ]
{ "a": 3.778411865234375, "b": 4.938398838043213, "c": 5.388962745666504, "alpha": 90, "beta": 93.39627838134766, "gamma": 90 }
15
CrO
hard_negative
false
null
0
0.092752
-1.879404
true
[ "oxide", "metallic" ]
null
mp-1178684
[ "O", "Y" ]
[ 39, 39, 39, 39, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0.5, 0.3616720139980316, 0.25 ], [ 0.5, 0.6383280158042908, 0.75 ], [ 0, 0.8616719841957092, 0.25 ], [ 0, 0.13832800090312958, 0.75 ], [ 0.15752150118350983, 0.15085850656032562, 0.15237799286842346 ], [ 0.8424785137176514, 0.15085850656032562, 0.34762200713157654 ], [ 0.8424785137176514, 0.8491414785385132, 0.8476219773292542 ], [ 0.15752150118350983, 0.8491414785385132, 0.6523780226707458 ], [ 0.6575214862823486, 0.6508585214614868, 0.15237799286842346 ], [ 0.34247851371765137, 0.6508585214614868, 0.34762200713157654 ], [ 0.34247851371765137, 0.34914150834083557, 0.8476219773292542 ], [ 0.6575214862823486, 0.34914150834083557, 0.6523780226707458 ] ]
{ "a": 5.449825763702393, "b": 6.613321781158447, "c": 6.110167026519775, "alpha": 90, "beta": 108.68360900878906, "gamma": 90 }
15
YO2
general_inorganic
false
null
0.3343
0.281206
-3.013687
false
[ "oxide" ]
null
mp-1178852
[ "O", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.19461150467395782, 0.9997125267982483, 0.9477605223655701 ], [ 0.19461150467395782, 0.00028750000637955964, 0.4477604925632477 ], [ 0.30538851022720337, 0.5002874732017517, 0.05223949998617172 ], [ 0.30538851022720337, 0.4997124969959259, 0.5522394776344299 ], [ 0.6946114897727966, 0.4997124969959259, 0.9477605223655701 ], [ 0.6946114897727966, 0.5002874732017517, 0.4477604925632477 ], [ 0.8053885102272034, 0.00028750000637955964, 0.05223949998617172 ], [ 0.8053885102272034, 0.9997125267982483, 0.5522394776344299 ], [ 0.23262250423431396, 0.7190104722976685, 0.23419049382209778 ], [ 0.26737749576568604, 0.21901050209999084, 0.2658095061779022 ], [ 0.26737749576568604, 0.7809895277023315, 0.7658094763755798 ], [ 0.23262250423431396, 0.28098949790000916, 0.7341905236244202 ], [ 0, 0.9978430271148682, 0.75 ], [ 0, 0.0021569998934865, 0.25 ], [ 0.732622504234314, 0.21901050209999084, 0.23419049382209778 ], [ 0.767377495765686, 0.7190104722976685, 0.2658095061779022 ], [ 0.767377495765686, 0.28098949790000916, 0.7658094763755798 ], [ 0.732622504234314, 0.7809895277023315, 0.7341905236244202 ], [ 0.5, 0.4978429973125458, 0.75 ], [ 0.5, 0.5021569728851318, 0.25 ] ]
{ "a": 10.770133018493652, "b": 5.5580267906188965, "c": 5.7608160972595215, "alpha": 90, "beta": 120.25191497802734, "gamma": 90 }
15
V2O3
general_inorganic
false
null
1.1029
0.308527
-2.226021
false
[ "oxide" ]
null
mp-1179088
[ "O", "Te" ]
[ 52, 52, 52, 52, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.21930550038814545, 0.2807914912700653, 0.5313760042190552 ], [ 0, 0.8765230178833008, 0.75 ], [ 0.7806944847106934, 0.2807914912700653, 0.9686239957809448 ], [ 0.7806944847106934, 0.7192084789276123, 0.4686239957809448 ], [ 0, 0.12347699701786041, 0.25 ], [ 0.21930550038814545, 0.7192084789276123, 0.03137600049376488 ], [ 0.7193055152893066, 0.7807915210723877, 0.5313760042190552 ], [ 0.5, 0.3765229880809784, 0.75 ], [ 0.28069451451301575, 0.7807915210723877, 0.9686239957809448 ], [ 0.28069451451301575, 0.2192084938287735, 0.4686239957809448 ], [ 0.5, 0.6234769821166992, 0.25 ], [ 0.7193055152893066, 0.2192084938287735, 0.03137600049376488 ] ]
{ "a": 12.845149993896484, "b": 12.108526229858398, "c": 6.012108325958252, "alpha": 90, "beta": 109.61736297607422, "gamma": 90 }
15
TeO3
hard_negative
false
null
0
1.305137
-0.036544
true
[ "oxide", "metallic" ]
null
mp-1179128
[ "O", "Sr" ]
[ 38, 38, 38, 38, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.5, 0.34008699655532837, 0.75 ], [ 0.5, 0.6599130034446716, 0.25 ], [ 0, 0.8400869965553284, 0.75 ], [ 0, 0.15991300344467163, 0.25 ], [ 0.8309190273284912, 0.014605999924242496, 0.9529910087585449 ], [ 0.16908100247383118, 0.014605999924242496, 0.5470089912414551 ], [ 0.16908100247383118, 0.9853940010070801, 0.047008998692035675 ], [ 0.8309190273284912, 0.9853940010070801, 0.4529910087585449 ], [ 0.792639970779419, 0.1392190009355545, 0.8149700164794922 ], [ 0.20735999941825867, 0.1392190009355545, 0.6850299835205078 ], [ 0.20735999941825867, 0.8607810139656067, 0.185029998421669 ], [ 0.792639970779419, 0.8607810139656067, 0.3149699866771698 ], [ 0.48720601201057434, 0.9635589718818665, 0.570218026638031 ], [ 0.512794017791748, 0.9635589718818665, 0.929781973361969 ], [ 0.512794017791748, 0.03644099831581116, 0.4297820031642914 ], [ 0.48720601201057434, 0.03644099831581116, 0.07021799683570862 ], [ 0.3309189975261688, 0.5146059989929199, 0.9529910087585449 ], [ 0.6690809726715088, 0.5146059989929199, 0.5470089912414551 ], [ 0.6690809726715088, 0.4853940010070801, 0.047008998692035675 ], [ 0.3309189975261688, 0.4853940010070801, 0.4529910087585449 ], [ 0.29264000058174133, 0.6392189860343933, 0.8149700164794922 ], [ 0.707360029220581, 0.6392189860343933, 0.6850299835205078 ], [ 0.707360029220581, 0.3607810139656067, 0.185029998421669 ], [ 0.29264000058174133, 0.3607810139656067, 0.3149699866771698 ], [ 0.987205982208252, 0.46355900168418884, 0.570218026638031 ], [ 0.01279400009661913, 0.46355900168418884, 0.929781973361969 ], [ 0.01279400009661913, 0.5364410281181335, 0.4297820031642914 ], [ 0.987205982208252, 0.5364410281181335, 0.07021799683570862 ] ]
{ "a": 8.699925422668457, "b": 6.016860008239746, "c": 8.104413032531738, "alpha": 90, "beta": 103.62873077392578, "gamma": 90 }
15
SrO6
hard_negative
false
null
0
0.089746
-0.855031
true
[ "oxide", "metallic" ]
null
mp-1179195
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
100
2
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0.19784249365329742, 0.08514750003814697, 0.9190059900283813 ], [ 0.8021575212478638, 0.08514750003814697, 0.5809940099716187 ], [ 0.8758955001831055, 0.3035435080528259, 0.14198899269104004 ], [ 0.12410449981689453, 0.3035435080528259, 0.35801100730895996 ], [ 0.12410449981689453, 0.6964564919471741, 0.85801100730896 ], [ 0.8758955001831055, 0.6964564919471741, 0.64198899269104 ] ]
{ "a": 20.07509994506836, "b": 9.0695161819458, "c": 14.385176658630371, "alpha": 90, "beta": 130.58599853515625, "gamma": 90 }
15
Si2O3
general_inorganic
false
null
0.9889
0.780198
-2.16535
false
[ "oxide", "silicate" ]
null
mp-1179268
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.20657199621200562, 0.5181440114974976, 0.6909070014953613 ], [ 0.7934280037879944, 0.48185598850250244, 0.30909299850463867 ], [ 0.20657199621200562, 0.48185598850250244, 0.19090700149536133 ], [ 0.7934280037879944, 0.5181440114974976, 0.8090929985046387 ], [ 0.7065719962120056, 0.018144000321626663, 0.6909070014953613 ], [ 0.2934280037879944, 0.9818559885025024, 0.30909299850463867 ], [ 0.7065719962120056, 0.9818559885025024, 0.19090700149536133 ], [ 0.2934280037879944, 0.018144000321626663, 0.8090929985046387 ], [ 0.13681049644947052, 0.5419535040855408, 0.918753981590271 ], [ 0, 0.9261450171470642, 0.25 ], [ 0.8631895184516907, 0.5419535040855408, 0.581246018409729 ], [ 0.8631895184516907, 0.45804649591445923, 0.08124600350856781 ], [ 0, 0.07385499775409698, 0.75 ], [ 0.13681049644947052, 0.45804649591445923, 0.4187540113925934 ], [ 0.6368104815483093, 0.04195350036025047, 0.918753981590271 ], [ 0.5, 0.4261449873447418, 0.25 ], [ 0.3631894886493683, 0.04195350036025047, 0.581246018409729 ], [ 0.3631894886493683, 0.9580464959144592, 0.08124600350856781 ], [ 0.5, 0.5738549828529358, 0.75 ], [ 0.6368104815483093, 0.9580464959144592, 0.4187540113925934 ] ]
{ "a": 6.473464488983154, "b": 5.994142055511475, "c": 7.379094123840332, "alpha": 90, "beta": 108.70061492919922, "gamma": 90 }
15
Ti2O3
general_inorganic
false
null
0.4165
0.378287
-2.925153
false
[ "oxide" ]
null
mp-1179342
[ "H", "Sn" ]
[ 50, 50, 50, 50, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
2
[ [ 0, 0.9287670254707336, 0.25 ], [ 0, 0.07123299688100815, 0.75 ], [ 0.5, 0.42876699566841125, 0.25 ], [ 0.5, 0.5712329745292664, 0.75 ], [ 0.1678065061569214, 0.13531650602817535, 0.30111798644065857 ], [ 0.3321934938430786, 0.6353164911270142, 0.19888199865818024 ], [ 0.8321934938430786, 0.8646835088729858, 0.698881983757019 ], [ 0.6678065061569214, 0.36468350887298584, 0.801118016242981 ], [ 0.9662954807281494, 0.7234795093536377, 0.08441100269556046 ], [ 0.033704500645399094, 0.7234795093536377, 0.41558900475502014 ], [ 0.033704500645399094, 0.2765204906463623, 0.9155889749526978 ], [ 0.9662954807281494, 0.2765204906463623, 0.5844110250473022 ], [ 0.6678065061569214, 0.6353164911270142, 0.30111798644065857 ], [ 0.8321934938430786, 0.13531650602817535, 0.19888199865818024 ], [ 0.3321934938430786, 0.36468350887298584, 0.698881983757019 ], [ 0.1678065061569214, 0.8646835088729858, 0.801118016242981 ], [ 0.4662955105304718, 0.2234794944524765, 0.08441100269556046 ], [ 0.5337045192718506, 0.2234794944524765, 0.41558900475502014 ], [ 0.5337045192718506, 0.7765204906463623, 0.9155889749526978 ], [ 0.4662955105304718, 0.7765204906463623, 0.5844110250473022 ] ]
{ "a": 9.345361709594727, "b": 4.808660984039307, "c": 9.250321388244629, "alpha": 90, "beta": 119.05394744873047, "gamma": 90 }
15
SnH4
general_inorganic
false
null
5.4373
0.119329
0.119329
false
null
null
mp-1179608
[ "O", "S" ]
[ 16, 16, 16, 16, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0, 0.9200210571289062, 0.75 ], [ 0, 0.07997892796993256, 0.25 ], [ 0.5, 0.42002105712890625, 0.75 ], [ 0.5, 0.5799789428710938, 0.25 ], [ 0.9606408476829529, 0.7449185252189636, 0.5955994725227356 ], [ 0.039359141141176224, 0.7449185252189636, 0.9044005274772644 ], [ 0.039359141141176224, 0.25508150458335876, 0.4044005572795868 ], [ 0.9606408476829529, 0.25508150458335876, 0.0955994501709938 ], [ 0.3424821197986603, 0.5948328375816345, 0.6989500522613525 ], [ 0.15751789510250092, 0.09483281522989273, 0.8010499477386475 ], [ 0.6575179100036621, 0.40516719222068787, 0.3010499179363251 ], [ 0.8424820899963379, 0.9051671624183655, 0.19895008206367493 ], [ 0.4606408476829529, 0.24491849541664124, 0.5955994725227356 ], [ 0.5393591523170471, 0.24491849541664124, 0.9044005274772644 ], [ 0.5393591523170471, 0.7550814747810364, 0.4044005572795868 ], [ 0.4606408476829529, 0.7550814747810364, 0.0955994501709938 ], [ 0.8424820899963379, 0.09483281522989273, 0.6989500522613525 ], [ 0.6575179100036621, 0.5948328375816345, 0.8010499477386475 ], [ 0.15751789510250092, 0.9051671624183655, 0.3010499179363251 ], [ 0.3424821197986603, 0.40516719222068787, 0.19895008206367493 ] ]
{ "a": 8.477165222167969, "b": 4.5863800048828125, "c": 8.56936264038086, "alpha": 90, "beta": 113.61651611328125, "gamma": 90 }
15
SO4
hard_negative
false
null
0
0.261222
-1.003433
true
[ "oxide", "sulfide", "metallic" ]
null
mp-1179696
[ "F", "Ru" ]
[ 44, 44, 44, 44, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.7760890126228333, 0.09658800065517426, 0.11593999713659286 ], [ 0.5, 0.6474530100822449, 0.75 ], [ 0.22391100227832794, 0.09658800065517426, 0.38405999541282654 ], [ 0.22391100227832794, 0.9034119844436646, 0.8840600252151489 ], [ 0.5, 0.3525469899177551, 0.25 ], [ 0.7760890126228333, 0.9034119844436646, 0.6159399747848511 ], [ 0.27608901262283325, 0.5965880155563354, 0.11593999713659286 ], [ 0, 0.14745299518108368, 0.75 ], [ 0.7239109873771667, 0.5965880155563354, 0.38405999541282654 ], [ 0.7239109873771667, 0.40341201424598694, 0.8840600252151489 ], [ 0, 0.8525469899177551, 0.25 ], [ 0.27608901262283325, 0.40341201424598694, 0.6159399747848511 ] ]
{ "a": 6.1988935470581055, "b": 8.928693771362305, "c": 6.288783073425293, "alpha": 90, "beta": 101.53421020507812, "gamma": 90 }
15
RuF3
general_inorganic
false
null
0.2916
0.259605
-1.558044
false
[ "halide" ]
null
mp-1179706
[ "O", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 45, 45, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.7987409830093384, 0.9942290186882019, 0.34336400032043457 ], [ 0.20125900208950043, 0.005770999938249588, 0.6566359996795654 ], [ 0.7987409830093384, 0.005770999938249588, 0.8433640003204346 ], [ 0.20125900208950043, 0.9942290186882019, 0.15663599967956543 ], [ 0.29874101281166077, 0.4942289888858795, 0.34336400032043457 ], [ 0.7012590169906616, 0.5057709813117981, 0.6566359996795654 ], [ 0.29874101281166077, 0.5057709813117981, 0.8433640003204346 ], [ 0.7012590169906616, 0.4942289888858795, 0.15663599967956543 ], [ 0.6675090193748474, 0.09657999873161316, 0.49662700295448303 ], [ 0.5, 0.5637220144271851, 0.75 ], [ 0.332491010427475, 0.09657999873161316, 0.0033730000723153353 ], [ 0.332491010427475, 0.9034199714660645, 0.5033730268478394 ], [ 0.5, 0.43627798557281494, 0.25 ], [ 0.6675090193748474, 0.9034199714660645, 0.9966269731521606 ], [ 0.16750900447368622, 0.5965800285339355, 0.49662700295448303 ], [ 0, 0.06372199952602386, 0.75 ], [ 0.8324909806251526, 0.5965800285339355, 0.0033730000723153353 ], [ 0.8324909806251526, 0.40342000126838684, 0.5033730268478394 ], [ 0, 0.9362779855728149, 0.25 ], [ 0.16750900447368622, 0.40342000126838684, 0.9966269731521606 ] ]
{ "a": 8.59675121307373, "b": 8.867915153503418, "c": 5.235140800476074, "alpha": 90, "beta": 113.70487976074219, "gamma": 90 }
15
Rh2O3
general_inorganic
false
null
0.108
0.567713
-0.529347
false
[ "oxide" ]
null
mp-1179720
[ "F", "Rh" ]
[ 45, 45, 45, 45, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.21980300545692444, 0.9999300241470337, 0.6695449948310852 ], [ 0.5, 0.2489214986562729, 0.25 ], [ 0.780197024345398, 0.9999300241470337, 0.8304550051689148 ], [ 0.780197024345398, 0.00007000000186963007, 0.3304550051689148 ], [ 0.5, 0.7510784864425659, 0.75 ], [ 0.21980300545692444, 0.00007000000186963007, 0.1695449948310852 ], [ 0.719802975654602, 0.4999299943447113, 0.6695449948310852 ], [ 0, 0.7489215135574341, 0.25 ], [ 0.28019699454307556, 0.4999299943447113, 0.8304550051689148 ], [ 0.28019699454307556, 0.5000699758529663, 0.3304550051689148 ], [ 0, 0.2510784864425659, 0.75 ], [ 0.719802975654602, 0.5000699758529663, 0.1695449948310852 ] ]
{ "a": 9.544025421142578, "b": 5.799601078033447, "c": 5.613926887512207, "alpha": 90, "beta": 117.21248626708984, "gamma": 90 }
15
RhF3
hard_negative
false
null
0
0.359112
-1.415517
true
[ "halide", "metallic" ]
null
mp-1179856
[ "O", "Pt" ]
[ 78, 78, 78, 78, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.25, 0 ], [ 0.97587651014328, 0.18132850527763367, 0.6287670135498047 ], [ 0.024123499169945717, 0.18132850527763367, 0.8712329864501953 ], [ 0.024123499169945717, 0.8186715245246887, 0.3712329864501953 ], [ 0.97587651014328, 0.8186715245246887, 0.1287669986486435 ], [ 0.16930650174617767, 0.5495715141296387, 0.6752610206604004 ], [ 0.8306934833526611, 0.5495715141296387, 0.8247389793395996 ], [ 0.8306934833526611, 0.45042848587036133, 0.324739009141922 ], [ 0.16930650174617767, 0.45042848587036133, 0.1752610057592392 ], [ 0.7400615215301514, 0.39972248673439026, 0.7907050251960754 ], [ 0.259938508272171, 0.39972248673439026, 0.7092949748039246 ], [ 0.259938508272171, 0.6002774834632874, 0.20929500460624695 ], [ 0.7400615215301514, 0.6002774834632874, 0.29070499539375305 ], [ 0.47587651014328003, 0.6813284754753113, 0.6287670135498047 ], [ 0.52412348985672, 0.6813284754753113, 0.8712329864501953 ], [ 0.52412348985672, 0.31867149472236633, 0.3712329864501953 ], [ 0.47587651014328003, 0.31867149472236633, 0.1287669986486435 ], [ 0.6693065166473389, 0.04957149922847748, 0.6752610206604004 ], [ 0.3306935131549835, 0.04957149922847748, 0.8247389793395996 ], [ 0.3306935131549835, 0.9504284858703613, 0.324739009141922 ], [ 0.6693065166473389, 0.9504284858703613, 0.1752610057592392 ], [ 0.24006150662899017, 0.8997225165367126, 0.7907050251960754 ], [ 0.7599384784698486, 0.8997225165367126, 0.7092949748039246 ], [ 0.7599384784698486, 0.10027749836444855, 0.20929500460624695 ], [ 0.24006150662899017, 0.10027749836444855, 0.29070499539375305 ] ]
{ "a": 9.062871932983398, "b": 7.3757219314575195, "c": 5.826444625854492, "alpha": 90, "beta": 106.11405181884766, "gamma": 90 }
15
PtO6
hard_negative
false
null
0
0.25867
-0.138446
true
[ "oxide", "metallic" ]
null
mp-1179948
[ "F", "Pd" ]
[ 46, 46, 46, 46, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.28780150413513184, 0.8102995157241821, 0.5381960272789001 ], [ 0.5, 0.32453250885009766, 0.25 ], [ 0.7121984958648682, 0.8102995157241821, 0.9618039727210999 ], [ 0.7121984958648682, 0.18970049917697906, 0.46180400252342224 ], [ 0.5, 0.6754674911499023, 0.75 ], [ 0.28780150413513184, 0.18970049917697906, 0.03819600120186806 ], [ 0.7878015041351318, 0.31029948592185974, 0.5381960272789001 ], [ 0, 0.8245325088500977, 0.25 ], [ 0.21219849586486816, 0.31029948592185974, 0.9618039727210999 ], [ 0.21219849586486816, 0.6897004842758179, 0.46180400252342224 ], [ 0, 0.17546750605106354, 0.75 ], [ 0.7878015041351318, 0.6897004842758179, 0.03819600120186806 ] ]
{ "a": 12.70391845703125, "b": 8.906893730163574, "c": 5.200780868530273, "alpha": 90, "beta": 103.42472076416016, "gamma": 90 }
15
PdF3
hard_negative
false
null
0
1.099014
-0.353062
true
[ "halide", "metallic" ]
null
mp-1180929
[ "S", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
[ [ 0.838704526424408, 0.10645049810409546, 0.9078900218009949 ], [ 0.16129550337791443, 0.8935495018959045, 0.09211000055074692 ], [ 0.838704526424408, 0.8935495018959045, 0.4078899919986725 ], [ 0.16129550337791443, 0.10645049810409546, 0.5921099781990051 ], [ 0.33870449662208557, 0.6064504981040955, 0.9078900218009949 ], [ 0.661295473575592, 0.39354950189590454, 0.09211000055074692 ], [ 0.33870449662208557, 0.39354950189590454, 0.4078899919986725 ], [ 0.661295473575592, 0.6064504981040955, 0.5921099781990051 ], [ 0.6890285015106201, 0.053761500865221024, 0.06690400093793869 ], [ 0.5, 0.43503350019454956, 0.25 ], [ 0.3109714984893799, 0.053761500865221024, 0.4330959916114807 ], [ 0.3109714984893799, 0.9462385177612305, 0.9330959916114807 ], [ 0.5, 0.5649664998054504, 0.75 ], [ 0.6890285015106201, 0.9462385177612305, 0.5669040083885193 ], [ 0.18902850151062012, 0.5537614822387695, 0.06690400093793869 ], [ 0, 0.9350335001945496, 0.25 ], [ 0.8109714984893799, 0.5537614822387695, 0.4330959916114807 ], [ 0.8109714984893799, 0.4462384879589081, 0.9330959916114807 ], [ 0, 0.06496649980545044, 0.75 ], [ 0.18902850151062012, 0.4462384879589081, 0.5669040083885193 ] ]
{ "a": 12.434913635253906, "b": 7.458297252655029, "c": 7.1018266677856445, "alpha": 90, "beta": 117.48467254638672, "gamma": 90 }
15
Lu2S3
general_inorganic
false
null
2.5165
0.142076
-2.211968
false
[ "sulfide" ]
null
mp-1181342
[ "O", "Ga" ]
[ 31, 31, 31, 31, 31, 31, 31, 31, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.7288560271263123, 0.013535000383853912, 0.778784990310669 ], [ 0.27114400267601013, 0.9864649772644043, 0.22121499478816986 ], [ 0.7288560271263123, 0.9864649772644043, 0.27878499031066895 ], [ 0.27114400267601013, 0.013535000383853912, 0.721215009689331 ], [ 0.22885599732398987, 0.5135350227355957, 0.778784990310669 ], [ 0.7711439728736877, 0.4864650070667267, 0.22121499478816986 ], [ 0.22885599732398987, 0.4864650070667267, 0.27878499031066895 ], [ 0.7711439728736877, 0.5135350227355957, 0.721215009689331 ], [ 0.6128739714622498, 0.1348869949579239, 0.9132840037345886 ], [ 0.5, 0.7443035244941711, 0.25 ], [ 0.38712599873542786, 0.1348869949579239, 0.5867159962654114 ], [ 0.38712599873542786, 0.8651130199432373, 0.08671600371599197 ], [ 0.5, 0.25569650530815125, 0.75 ], [ 0.6128739714622498, 0.8651130199432373, 0.4132840037345886 ], [ 0.11287400126457214, 0.6348869800567627, 0.9132840037345886 ], [ 0, 0.24430349469184875, 0.25 ], [ 0.8871260285377502, 0.6348869800567627, 0.5867159962654114 ], [ 0.8871260285377502, 0.3651129901409149, 0.08671600371599197 ], [ 0, 0.7556964755058289, 0.75 ], [ 0.11287400126457214, 0.3651129901409149, 0.4132840037345886 ] ]
{ "a": 11.598564147949219, "b": 7.279139518737793, "c": 5.214654445648193, "alpha": 90, "beta": 114.94747924804688, "gamma": 90 }
15
Ga2O3
general_inorganic
false
null
0.4707
1.880537
-0.388459
false
[ "oxide" ]
null
mp-1181390
[ "F", "Ga" ]
[ 31, 31, 31, 31, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.7890765070915222, 0.6994845271110535, 0.10674399882555008 ], [ 0, 0.13693399727344513, 0.75 ], [ 0.21092349290847778, 0.6994845271110535, 0.3932560086250305 ], [ 0.21092349290847778, 0.3005155026912689, 0.8932560086250305 ], [ 0, 0.8630660176277161, 0.25 ], [ 0.7890765070915222, 0.3005155026912689, 0.6067439913749695 ], [ 0.2890765070915222, 0.19948449730873108, 0.10674399882555008 ], [ 0.5, 0.6369339823722839, 0.75 ], [ 0.7109234929084778, 0.19948449730873108, 0.3932560086250305 ], [ 0.7109234929084778, 0.8005154728889465, 0.8932560086250305 ], [ 0.5, 0.3630659878253937, 0.25 ], [ 0.2890765070915222, 0.8005154728889465, 0.6067439913749695 ] ]
{ "a": 11.97635555267334, "b": 10.723416328430176, "c": 5.671335697174072, "alpha": 90, "beta": 117.86443328857422, "gamma": 90 }
15
GaF3
hard_negative
false
null
0
2.045616
-0.813453
true
[ "halide", "metallic" ]
null
mp-1181783
[ "F", "Fe" ]
[ 26, 26, 26, 26, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.25, 0.5 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.7960619926452637, 0.4631809890270233, 0.7594689726829529 ], [ 0.5, 0.6542909741401672, 0.25 ], [ 0.20393800735473633, 0.4631809890270233, 0.7405310273170471 ], [ 0.20393800735473633, 0.5368189811706543, 0.24053099751472473 ], [ 0.5, 0.3457089960575104, 0.75 ], [ 0.7960619926452637, 0.5368189811706543, 0.25946900248527527 ], [ 0.29606199264526367, 0.9631810188293457, 0.7594689726829529 ], [ 0, 0.15429100394248962, 0.25 ], [ 0.7039380073547363, 0.9631810188293457, 0.7405310273170471 ], [ 0.7039380073547363, 0.03681899979710579, 0.24053099751472473 ], [ 0, 0.8457090258598328, 0.75 ], [ 0.29606199264526367, 0.03681899979710579, 0.25946900248527527 ] ]
{ "a": 9.162052154541016, "b": 5.301347255706787, "c": 5.466859340667725, "alpha": 90, "beta": 124.71216583251953, "gamma": 90 }
15
FeF3
general_inorganic
false
null
3.0028
0.019842
-2.62893
false
[ "halide" ]
null
mp-1181824
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.1748345047235489, 0.7525795102119446, 0.24452899396419525 ], [ 0.3251655101776123, 0.7474204897880554, 0.7554709911346436 ], [ 0.1748345047235489, 0.2474205046892166, 0.7445290088653564 ], [ 0.3251655101776123, 0.2525795102119446, 0.25547099113464355 ], [ 0.6748344898223877, 0.2525795102119446, 0.24452899396419525 ], [ 0.8251655101776123, 0.2474205046892166, 0.7554709911346436 ], [ 0.6748344898223877, 0.7474204897880554, 0.7445290088653564 ], [ 0.8251655101776123, 0.7525795102119446, 0.25547099113464355 ], [ 0.24755649268627167, 0.49865850806236267, 0.49823999404907227 ], [ 0.5, 0.7372840046882629, 0.75 ], [ 0.25244349241256714, 0.9986584782600403, 0.0017600000137463212 ], [ 0.25244349241256714, 0.0013414999702945352, 0.5017600059509277 ], [ 0, 0.7627159953117371, 0.25 ], [ 0.24755649268627167, 0.5013415217399597, 0.9982399940490723 ], [ 0.7475565075874329, 0.9986584782600403, 0.49823999404907227 ], [ 0, 0.23728400468826294, 0.75 ], [ 0.7524434924125671, 0.49865850806236267, 0.0017600000137463212 ], [ 0.7524434924125671, 0.5013415217399597, 0.5017600059509277 ], [ 0.5, 0.26271599531173706, 0.25 ], [ 0.7475565075874329, 0.0013414999702945352, 0.9982399940490723 ] ]
{ "a": 10.386795043945312, "b": 5.323799133300781, "c": 5.355048656463623, "alpha": 90, "beta": 91.79380798339844, "gamma": 90 }
15
Fe2O3
general_inorganic
false
null
1.6877
0.168127
-1.538965
false
[ "oxide" ]
null
mp-1181863
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.1504414975643158, 0.8899564743041992, 0.06881300359964371 ], [ 0.8495584726333618, 0.11004350334405899, 0.9311869740486145 ], [ 0.1504414975643158, 0.11004350334405899, 0.5688130259513855 ], [ 0.8495584726333618, 0.8899564743041992, 0.4311870038509369 ], [ 0.6504415273666382, 0.3899565041065216, 0.06881300359964371 ], [ 0.3495585024356842, 0.6100435256958008, 0.9311869740486145 ], [ 0.6504415273666382, 0.6100435256958008, 0.5688130259513855 ], [ 0.3495585024356842, 0.3899565041065216, 0.4311870038509369 ], [ 0.26479148864746094, 0.8931854963302612, 0.8365259766578674 ], [ 0.5, 0.576170027256012, 0.75 ], [ 0.7352085113525391, 0.8931854963302612, 0.6634740233421326 ], [ 0.7352085113525391, 0.10681450366973877, 0.16347399353981018 ], [ 0.5, 0.4238300025463104, 0.25 ], [ 0.26479148864746094, 0.10681450366973877, 0.3365260064601898 ], [ 0.7647914886474609, 0.39318549633026123, 0.8365259766578674 ], [ 0, 0.07616999745368958, 0.75 ], [ 0.23520849645137787, 0.39318549633026123, 0.6634740233421326 ], [ 0.23520849645137787, 0.6068145036697388, 0.16347399353981018 ], [ 0, 0.923829972743988, 0.25 ], [ 0.7647914886474609, 0.6068145036697388, 0.3365260064601898 ] ]
{ "a": 9.675813674926758, "b": 6.2301926612854, "c": 5.251863479614258, "alpha": 90, "beta": 115.54840850830078, "gamma": 90 }
15
Cr2O3
general_inorganic
false
null
1.2217
0.32421
-2.042377
false
[ "oxide" ]
null
mp-1181931
[ "F", "Cr" ]
[ 24, 24, 24, 24, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.18388600647449493, 0.9242029786109924, 0.27183300256729126 ], [ 0.5, 0.3514094948768616, 0.75 ], [ 0.8161140084266663, 0.9242029786109924, 0.22816699743270874 ], [ 0.8161140084266663, 0.07579699903726578, 0.7281669974327087 ], [ 0.5, 0.6485905051231384, 0.25 ], [ 0.18388600647449493, 0.07579699903726578, 0.7718330025672913 ], [ 0.6838859915733337, 0.4242030084133148, 0.27183300256729126 ], [ 0, 0.8514094948768616, 0.75 ], [ 0.31611400842666626, 0.4242030084133148, 0.22816699743270874 ], [ 0.31611400842666626, 0.5757970213890076, 0.7281669974327087 ], [ 0, 0.14859050512313843, 0.25 ], [ 0.6838859915733337, 0.5757970213890076, 0.7718330025672913 ] ]
{ "a": 6.749251842498779, "b": 9.55794620513916, "c": 5.4407639503479, "alpha": 90, "beta": 95.80834197998047, "gamma": 90 }
15
CrF3
general_inorganic
false
null
3.7828
0.17478
-2.865239
false
[ "halide" ]
null
mp-1182164
[ "O", "Ba" ]
[ 56, 56, 56, 56, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.5, 0.3175550103187561, 0.75 ], [ 0.5, 0.6824449896812439, 0.25 ], [ 0, 0.8175550103187561, 0.75 ], [ 0, 0.1824450045824051, 0.25 ], [ 0.1515139937400818, 0.9216390252113342, 0.1336439996957779 ], [ 0.8484860062599182, 0.9216390252113342, 0.3663559854030609 ], [ 0.8484860062599182, 0.07836099714040756, 0.8663560152053833 ], [ 0.1515139937400818, 0.07836099714040756, 0.6336439847946167 ], [ 0.3074375092983246, 0.9056994915008545, 0.07039699703454971 ], [ 0.6925625205039978, 0.9056994915008545, 0.4296030104160309 ], [ 0.6925625205039978, 0.09430050104856491, 0.9296029806137085 ], [ 0.3074375092983246, 0.09430050104856491, 0.5703970193862915 ], [ 0.3097209930419922, 0.7851390242576599, 0.5549780130386353 ], [ 0.6902790069580078, 0.7851390242576599, 0.9450219869613647 ], [ 0.6902790069580078, 0.21486100554466248, 0.44502198696136475 ], [ 0.3097209930419922, 0.21486100554466248, 0.05497799813747406 ], [ 0.6515139937400818, 0.42163899540901184, 0.1336439996957779 ], [ 0.3484860062599182, 0.42163899540901184, 0.3663559854030609 ], [ 0.3484860062599182, 0.5783609747886658, 0.8663560152053833 ], [ 0.6515139937400818, 0.5783609747886658, 0.6336439847946167 ], [ 0.8074374794960022, 0.4056994915008545, 0.07039699703454971 ], [ 0.1925625056028366, 0.4056994915008545, 0.4296030104160309 ], [ 0.1925625056028366, 0.5943005084991455, 0.9296029806137085 ], [ 0.8074374794960022, 0.5943005084991455, 0.5703970193862915 ], [ 0.8097209930419922, 0.2851389944553375, 0.5549780130386353 ], [ 0.1902790069580078, 0.2851389944553375, 0.9450219869613647 ], [ 0.1902790069580078, 0.7148609757423401, 0.44502198696136475 ], [ 0.8097209930419922, 0.7148609757423401, 0.05497799813747406 ] ]
{ "a": 7.710939884185791, "b": 10.009223937988281, "c": 6.527194499969482, "alpha": 90, "beta": 91.80181884765625, "gamma": 90 }
15
BaO6
hard_negative
false
null
0
0.062543
-0.87516
true
[ "oxide", "metallic" ]
null
mp-1182416
[ "F", "Co" ]
[ 27, 27, 27, 27, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0.25, 0.25, 0.5 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.18398649990558624, 0.9435845017433167, 0.22372399270534515 ], [ 0.5, 0.11421599984169006, 0.75 ], [ 0.31601348519325256, 0.44358450174331665, 0.27627599239349365 ], [ 0.816013514995575, 0.05641549825668335, 0.7762759923934937 ], [ 0.5, 0.8857839703559875, 0.25 ], [ 0.683986485004425, 0.5564154982566833, 0.7237240076065063 ], [ 0.683986485004425, 0.44358450174331665, 0.22372399270534515 ], [ 0, 0.6142160296440125, 0.75 ], [ 0.816013514995575, 0.9435845017433167, 0.27627599239349365 ], [ 0.31601348519325256, 0.5564154982566833, 0.7762759923934937 ], [ 0, 0.38578400015830994, 0.25 ], [ 0.18398649990558624, 0.05641549825668335, 0.7237240076065063 ] ]
{ "a": 8.71170711517334, "b": 5.06629753112793, "c": 5.365216255187988, "alpha": 90, "beta": 123.52766418457031, "gamma": 90 }
15
CoF3
general_inorganic
false
null
0.1612
0.130415
-2.020514
false
[ "halide" ]
null
mp-1182499
[ "B", "I" ]
[ 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, 53, 53, 53, 53, 53, 53, 53, 53 ]
48
2
[ [ 0.6407039761543274, 0.9316440224647522, 0.2782970070838928 ], [ 0.3592959940433502, 0.9316440224647522, 0.22170299291610718 ], [ 0.8592960238456726, 0.5683559775352478, 0.7217029929161072 ], [ 0.14070400595664978, 0.5683559775352478, 0.7782970070838928 ], [ 0.7946649789810181, 0.7171170115470886, 0.30617401003837585 ], [ 0.20533500611782074, 0.7171170115470886, 0.19382600486278534 ], [ 0.7053350210189819, 0.7828829884529114, 0.6938260197639465 ], [ 0.29466500878334045, 0.7828829884529114, 0.8061739802360535 ], [ 0.7483969926834106, 0.6978480219841003, 0.44955798983573914 ], [ 0.25160300731658936, 0.6978480219841003, 0.05044199898838997 ], [ 0.7516030073165894, 0.8021519780158997, 0.5504419803619385 ], [ 0.24839699268341064, 0.8021519780158997, 0.9495580196380615 ], [ 0.7258110046386719, 0.8271549940109253, 0.3893449902534485 ], [ 0.2741889953613281, 0.8271549940109253, 0.11065500229597092 ], [ 0.7741889953613281, 0.6728450059890747, 0.6106550097465515 ], [ 0.22581100463867188, 0.6728450059890747, 0.8893449902534485 ], [ 0.8712264895439148, 0.8551784753799438, 0.2672330141067505 ], [ 0.128773495554924, 0.8551784753799438, 0.2327670007944107 ], [ 0.6287735104560852, 0.6448215246200562, 0.7327669858932495 ], [ 0.3712264895439148, 0.6448215246200562, 0.7672330141067505 ], [ 0.14070400595664978, 0.4316439926624298, 0.2782970070838928 ], [ 0.8592960238456726, 0.4316439926624298, 0.22170299291610718 ], [ 0.3592959940433502, 0.0683559998869896, 0.7217029929161072 ], [ 0.6407039761543274, 0.0683559998869896, 0.7782970070838928 ], [ 0.29466500878334045, 0.21711699664592743, 0.30617401003837585 ], [ 0.7053350210189819, 0.21711699664592743, 0.19382600486278534 ], [ 0.20533500611782074, 0.2828829884529114, 0.6938260197639465 ], [ 0.7946649789810181, 0.2828829884529114, 0.8061739802360535 ], [ 0.24839699268341064, 0.19784800708293915, 0.44955798983573914 ], [ 0.7516030073165894, 0.19784800708293915, 0.05044199898838997 ], [ 0.25160300731658936, 0.30215200781822205, 0.5504419803619385 ], [ 0.7483969926834106, 0.30215200781822205, 0.9495580196380615 ], [ 0.22581100463867188, 0.3271549940109253, 0.3893449902534485 ], [ 0.7741889953613281, 0.3271549940109253, 0.11065500229597092 ], [ 0.2741889953613281, 0.1728450059890747, 0.6106550097465515 ], [ 0.7258110046386719, 0.1728450059890747, 0.8893449902534485 ], [ 0.3712264895439148, 0.35517850518226624, 0.2672330141067505 ], [ 0.6287735104560852, 0.35517850518226624, 0.2327670007944107 ], [ 0.128773495554924, 0.14482149481773376, 0.7327669858932495 ], [ 0.8712264895439148, 0.14482149481773376, 0.7672330141067505 ], [ 0.2674829959869385, 0.6087560057640076, 0.3657430112361908 ], [ 0.7325170040130615, 0.6087560057640076, 0.1342570036649704 ], [ 0.23251700401306152, 0.8912439942359924, 0.6342570185661316 ], [ 0.7674829959869385, 0.8912439942359924, 0.8657429814338684 ], [ 0.7674829959869385, 0.10875599831342697, 0.3657430112361908 ], [ 0.23251700401306152, 0.10875599831342697, 0.1342570036649704 ], [ 0.7325170040130615, 0.39124399423599243, 0.6342570185661316 ], [ 0.2674829959869385, 0.39124399423599243, 0.8657429814338684 ] ]
{ "a": 6.078090190887451, "b": 12.0523042678833, "c": 10.479204177856445, "alpha": 90, "beta": 100.67540740966797, "gamma": 90 }
15
B5I
hard_negative
false
null
0.0995
0.651945
0.574757
false
[ "halide" ]
null
mp-1183007
[ "F", "Al" ]
[ 13, 13, 13, 13, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
16
2
[ [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.75, 0.5 ], [ 0, 0.2625289857387543, 0.25 ], [ 0.2424830049276352, 0.053606998175382614, 0.8037319779396057 ], [ 0.7575169801712036, 0.053606998175382614, 0.6962680220603943 ], [ 0, 0.7374709844589233, 0.75 ], [ 0.257517009973526, 0.4463930130004883, 0.1962680071592331 ], [ 0.7424830198287964, 0.4463930130004883, 0.3037320077419281 ], [ 0.5, 0.7625290155410767, 0.25 ], [ 0.7424830198287964, 0.5536069869995117, 0.8037319779396057 ], [ 0.257517009973526, 0.5536069869995117, 0.6962680220603943 ], [ 0.5, 0.23747099936008453, 0.75 ], [ 0.7575169801712036, 0.9463930130004883, 0.1962680071592331 ], [ 0.2424830049276352, 0.9463930130004883, 0.3037320077419281 ] ]
{ "a": 8.761299133300781, "b": 5.105772018432617, "c": 4.981340408325195, "alpha": 90, "beta": 124.17858123779297, "gamma": 90 }
15
AlF3
general_inorganic
false
null
7.4905
0.009295
-3.856475
false
[ "halide" ]
null
mp-1185842
[ "Mg", "Ag" ]
[ 12, 12, 12, 12, 47, 47, 47, 47, 47, 47, 47, 47 ]
12
2
[ [ 0.5, 0.6130498647689819, 0.25 ], [ 0, 0.8869501352310181, 0.75 ], [ 0, 0.11304984241724014, 0.25 ], [ 0.5, 0.38695016503334045, 0.75 ], [ 0.6682577729225159, 0.10428792983293533, 0.2541048526763916 ], [ 0.8317422270774841, 0.39571207761764526, 0.7458951473236084 ], [ 0.6682577729225159, 0.8957120776176453, 0.7541048526763916 ], [ 0.8317422270774841, 0.6042879223823547, 0.2458951473236084 ], [ 0.16825780272483826, 0.6042879223823547, 0.2541048526763916 ], [ 0.33174219727516174, 0.8957120776176453, 0.7458951473236084 ], [ 0.16825780272483826, 0.39571207761764526, 0.7541048526763916 ], [ 0.33174219727516174, 0.10428792983293533, 0.2458951473236084 ] ]
{ "a": 8.543283462524414, "b": 5.129695415496826, "c": 6.024417877197266, "alpha": 90, "beta": 126.58049011230469, "gamma": 90 }
15
MgAg2
hard_negative
false
null
0
0.017728
-0.156746
true
[ "metallic" ]
null
mp-1185886
[ "Mg", "Hg" ]
[ 12, 12, 12, 12, 80, 80, 80, 80, 80, 80, 80, 80 ]
12
2
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{ "a": 8.996006965637207, "b": 5.1287407875061035, "c": 6.803613662719727, "alpha": 90, "beta": 123.31765747070312, "gamma": 90 }
15
MgHg2
hard_negative
false
null
0
0.02546
-0.106026
true
[ "metallic" ]
null
mp-1189723
[ "Na", "Si" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 11, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
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{ "a": 10.784280776977539, "b": 6.581573963165283, "c": 10.865297317504883, "alpha": 90, "beta": 110.05083465576172, "gamma": 90 }
15
NaSi
general_inorganic
false
null
1.2787
0.04964
-0.019721
false
null
null
mp-1190322
[ "N", "P" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 15, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
44
2
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{ "a": 6.859530925750732, "b": 7.318903923034668, "c": 9.030550956726074, "alpha": 90, "beta": 111.67494201660156, "gamma": 90 }
15
P4N7
hard_negative
false
null
0
0.203775
-0.271253
true
[ "metallic" ]
null
mp-1190549
[ "O", "Ge" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 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 ]
48
2
[ [ 0.18285202980041504, 0.8624383807182312, 0.5680627822875977 ], [ 0.817147970199585, 0.8624383807182312, 0.9319372177124023 ], [ 0.31714797019958496, 0.6375616192817688, 0.43193721771240234 ], [ 0.682852029800415, 0.6375616192817688, 0.06806278228759766 ], [ 0.28777605295181274, 0.9093944430351257, 0.04744210094213486 ], [ 0.7122239470481873, 0.9093944430351257, 0.45255789160728455 ], [ 0.21222394704818726, 0.5906055569648743, 0.9525579214096069 ], [ 0.7877760529518127, 0.5906055569648743, 0.5474420785903931 ], [ 0.682852029800415, 0.3624384105205536, 0.5680627822875977 ], [ 0.31714797019958496, 0.3624384105205536, 0.9319372177124023 ], [ 0.817147970199585, 0.1375615894794464, 0.43193721771240234 ], [ 0.18285202980041504, 0.1375615894794464, 0.06806278228759766 ], [ 0.7877760529518127, 0.40939444303512573, 0.04744210094213486 ], [ 0.21222394704818726, 0.40939444303512573, 0.45255789160728455 ], [ 0.7122239470481873, 0.09060554206371307, 0.9525579214096069 ], [ 0.28777605295181274, 0.09060554206371307, 0.5474420785903931 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.5, 0.8538722395896912, 0.25 ], [ 0, 0.6461277604103088, 0.75 ], [ 0.92466801404953, 0.8914188742637634, 0.4091935455799103 ], [ 0.07533197849988937, 0.8914188742637634, 0.09080644696950912 ], [ 0.57533198595047, 0.6085811257362366, 0.5908064246177673 ], [ 0.42466801404953003, 0.6085811257362366, 0.9091935753822327 ], [ 0.24460111558437347, 0.8453203439712524, 0.8252347111701965 ], [ 0.7553988695144653, 0.8453203439712524, 0.6747652888298035 ], [ 0.2553988993167877, 0.6546796560287476, 0.17476527392864227 ], [ 0.7446011304855347, 0.6546796560287476, 0.32523471117019653 ], [ 0.6729546785354614, 0.9597533941268921, 0.9669724702835083 ], [ 0.3270453214645386, 0.9597533941268921, 0.5330275297164917 ], [ 0.8270453214645386, 0.5402466058731079, 0.033027540892362595 ], [ 0.17295467853546143, 0.5402466058731079, 0.4669724702835083 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.25, 0 ], [ 0, 0.35387223958969116, 0.25 ], [ 0.5, 0.14612777531147003, 0.75 ], [ 0.42466801404953003, 0.3914189040660858, 0.4091935455799103 ], [ 0.57533198595047, 0.3914189040660858, 0.09080644696950912 ], [ 0.07533197849988937, 0.10858111083507538, 0.5908064246177673 ], [ 0.92466801404953, 0.10858111083507538, 0.9091935753822327 ], [ 0.7446011304855347, 0.34532034397125244, 0.8252347111701965 ], [ 0.2553988993167877, 0.34532034397125244, 0.6747652888298035 ], [ 0.7553988695144653, 0.15467965602874756, 0.17476527392864227 ], [ 0.24460111558437347, 0.15467965602874756, 0.32523471117019653 ], [ 0.17295467853546143, 0.4597533643245697, 0.9669724702835083 ], [ 0.8270453214645386, 0.4597533643245697, 0.5330275297164917 ], [ 0.3270453214645386, 0.0402466282248497, 0.033027540892362595 ], [ 0.6729546785354614, 0.0402466282248497, 0.4669724702835083 ] ]
{ "a": 7.368997097015381, "b": 13.160160064697266, "c": 7.3597917556762695, "alpha": 90, "beta": 117.77700805664062, "gamma": 90 }
15
GeO2
general_inorganic
false
null
3.2454
0.109197
-2.047458
false
[ "oxide" ]
null
mp-1191789
[ "O", "Mg" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
48
2
[ [ 0.7785764932632446, 0.6020345091819763, 0.5767549872398376 ], [ 0.7214235067367554, 0.10203450173139572, 0.9232450127601624 ], [ 0.7214235067367554, 0.8979654908180237, 0.42324501276016235 ], [ 0.7785764932632446, 0.3979654908180237, 0.07675500214099884 ], [ 0.9336925148963928, 0.8959105014801025, 0.5753729939460754 ], [ 0.5663074851036072, 0.39591050148010254, 0.9246270060539246 ], [ 0.5663074851036072, 0.6040894985198975, 0.42462700605392456 ], [ 0.9336925148963928, 0.10408949851989746, 0.07537300139665604 ], [ 0.8373569846153259, 0.7786290049552917, 0.07716400176286697 ], [ 0.6626430153846741, 0.27862900495529175, 0.4228360056877136 ], [ 0.6626430153846741, 0.7213709950447083, 0.9228360056877136 ], [ 0.8373569846153259, 0.22137099504470825, 0.5771639943122864 ], [ 0.27857649326324463, 0.10203450173139572, 0.5767549872398376 ], [ 0.22142350673675537, 0.6020345091819763, 0.9232450127601624 ], [ 0.22142350673675537, 0.3979654908180237, 0.42324501276016235 ], [ 0.27857649326324463, 0.8979654908180237, 0.07675500214099884 ], [ 0.4336925148963928, 0.39591050148010254, 0.5753729939460754 ], [ 0.06630750000476837, 0.8959105014801025, 0.9246270060539246 ], [ 0.06630750000476837, 0.10408949851989746, 0.42462700605392456 ], [ 0.4336925148963928, 0.6040894985198975, 0.07537300139665604 ], [ 0.3373570144176483, 0.27862900495529175, 0.07716400176286697 ], [ 0.16264300048351288, 0.7786290049552917, 0.4228360056877136 ], [ 0.16264300048351288, 0.22137099504470825, 0.9228360056877136 ], [ 0.3373570144176483, 0.7213709950447083, 0.5771639943122864 ], [ 0.9327524900436401, 0.8922464847564697, 0.9293069839477539 ], [ 0.5672475099563599, 0.3922465145587921, 0.5706930160522461 ], [ 0.5672475099563599, 0.6077535152435303, 0.0706930011510849 ], [ 0.9327524900436401, 0.10775350034236908, 0.4293070137500763 ], [ 0.7804470062255859, 0.59893399477005, 0.9265999794006348 ], [ 0.7195529937744141, 0.09893400222063065, 0.5734000205993652 ], [ 0.7195529937744141, 0.90106600522995, 0.07339999824762344 ], [ 0.7804470062255859, 0.40106600522994995, 0.42660000920295715 ], [ 0.8401830196380615, 0.7765480279922485, 0.42707398533821106 ], [ 0.6598169803619385, 0.27654799818992615, 0.07292599976062775 ], [ 0.6598169803619385, 0.7234519720077515, 0.5729259848594666 ], [ 0.8401830196380615, 0.22345200181007385, 0.9270740151405334 ], [ 0.43275249004364014, 0.3922465145587921, 0.9293069839477539 ], [ 0.06724750250577927, 0.8922464847564697, 0.5706930160522461 ], [ 0.06724750250577927, 0.10775350034236908, 0.0706930011510849 ], [ 0.43275249004364014, 0.6077535152435303, 0.4293070137500763 ], [ 0.28044700622558594, 0.09893400222063065, 0.9265999794006348 ], [ 0.21955299377441406, 0.59893399477005, 0.5734000205993652 ], [ 0.21955299377441406, 0.40106600522994995, 0.07339999824762344 ], [ 0.28044700622558594, 0.90106600522995, 0.42660000920295715 ], [ 0.34018298983573914, 0.27654799818992615, 0.42707398533821106 ], [ 0.15981699526309967, 0.7765480279922485, 0.07292599976062775 ], [ 0.15981699526309967, 0.22345200181007385, 0.5729259848594666 ], [ 0.34018298983573914, 0.7234519720077515, 0.9270740151405334 ] ]
{ "a": 15.13407039642334, "b": 8.725011825561523, "c": 5.679621696472168, "alpha": 90, "beta": 90.2644271850586, "gamma": 90 }
15
MgO
general_inorganic
false
null
3.304
0.165655
-2.872654
false
[ "oxide" ]
null
mp-1194272
[ "F", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 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, 9, 9, 9, 9, 9, 9, 9, 9 ]
60
2
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{ "a": 11.815469741821289, "b": 9.983724594116211, "c": 7.726998805999756, "alpha": 90, "beta": 126.23181915283203, "gamma": 90 }
15
ZrF4
general_inorganic
false
null
4.6108
0.003768
-4.024209
false
[ "halide" ]
null
mp-1195825
[ "Si", "Br" ]
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72
2
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15
SiBr2
general_inorganic
false
null
2.3639
0.033936
-1.01686
false
[ "halide" ]
null
mp-1196265
[ "O", "S" ]
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84
2
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{ "a": 13.011396408081055, "b": 7.2025041580200195, "c": 13.669849395751953, "alpha": 90, "beta": 108.40074157714844, "gamma": 90 }
15
SO6
hard_negative
false
null
0
0.600471
-0.302854
true
[ "oxide", "sulfide", "metallic" ]
null
mp-1196893
[ "B", "Pd" ]
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76
2
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15
B3Pd16
hard_negative
false
null
0
0
-0.211636
true
[ "metallic" ]
null
mp-1197742
[ "In", "Te" ]
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84
2
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15
In2Te5
general_inorganic
false
null
0.8515
0
-0.327355
false
null
null
mp-1202007
[ "S", "Sn" ]
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80
2
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{ "a": 23.122709274291992, "b": 13.330814361572266, "c": 16.28757667541504, "alpha": 90, "beta": 108.19657897949219, "gamma": 90 }
15
Sn3S7
hard_negative
false
null
0
0.270513
-0.15606
true
[ "sulfide", "metallic" ]
null
mp-1205393
[ "O", "Al" ]
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32
2
[ [ 0.332333505153656, 0.0004975000047124922, 0.49992799758911133 ], [ 0.332333505153656, 0.9995024800300598, 0.9999279975891113 ], [ 0.667666494846344, 0.9995024800300598, 0.5000720024108887 ], [ 0.667666494846344, 0.0004975000047124922, 0.00007200000254670158 ], [ 0.832333505153656, 0.5004975199699402, 0.49992799758911133 ], [ 0.832333505153656, 0.4995025098323822, 0.9999279975891113 ], [ 0.167666494846344, 0.4995025098323822, 0.5000720024108887 ], [ 0.167666494846344, 0.5004975199699402, 0.00007200000254670158 ], [ 0.31505250930786133, 0.6973574757575989, 0.5990070104598999 ], [ 0.31505250930786133, 0.30264249444007874, 0.0990070030093193 ], [ 0.6849474906921387, 0.30264249444007874, 0.4009929895401001 ], [ 0.6849474906921387, 0.6973574757575989, 0.9009929895401001 ], [ 0.5103275179862976, 0.11014050245285034, 0.5982710123062134 ], [ 0.5103275179862976, 0.8898594975471497, 0.09827099740505219 ], [ 0.4896725118160248, 0.8898594975471497, 0.4017289876937866 ], [ 0.4896725118160248, 0.11014050245285034, 0.9017289876937866 ], [ 0.20472800731658936, 0.19597700238227844, 0.5985440015792847 ], [ 0.20472800731658936, 0.804023027420044, 0.09854400157928467 ], [ 0.7952719926834106, 0.804023027420044, 0.40145599842071533 ], [ 0.7952719926834106, 0.19597700238227844, 0.9014559984207153 ], [ 0.8150525093078613, 0.19735750555992126, 0.5990070104598999 ], [ 0.8150525093078613, 0.8026425242424011, 0.0990070030093193 ], [ 0.18494750559329987, 0.8026425242424011, 0.4009929895401001 ], [ 0.18494750559329987, 0.19735750555992126, 0.9009929895401001 ], [ 0.01032750029116869, 0.6101405024528503, 0.5982710123062134 ], [ 0.01032750029116869, 0.38985949754714966, 0.09827099740505219 ], [ 0.9896724820137024, 0.38985949754714966, 0.4017289876937866 ], [ 0.9896724820137024, 0.6101405024528503, 0.9017289876937866 ], [ 0.7047280073165894, 0.695976972579956, 0.5985440015792847 ], [ 0.7047280073165894, 0.30402299761772156, 0.09854400157928467 ], [ 0.29527199268341064, 0.30402299761772156, 0.40145599842071533 ], [ 0.29527199268341064, 0.695976972579956, 0.9014559984207153 ] ]
{ "a": 9.340372085571289, "b": 5.441396236419678, "c": 8.877452850341797, "alpha": 90, "beta": 96.51013946533203, "gamma": 90 }
15
AlO3
hard_negative
false
null
0
0.679689
-1.461906
true
[ "oxide", "metallic" ]
null
mp-1206573
[ "K", "Bi" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 83, 83, 83, 83, 83, 83, 83, 83 ]
20
2
[ [ 0.2919507324695587, 0.052521251142024994, 0.5162041783332825 ], [ 0.7080492973327637, 0.9474787712097168, 0.4837958514690399 ], [ 0.7080492973327637, 0.052521251142024994, 0.9837958216667175 ], [ 0.2919507324695587, 0.9474787712097168, 0.01620415970683098 ], [ 0.5, 0.656256377696991, 0.75 ], [ 0.5, 0.34374362230300903, 0.25 ], [ 0.7919507026672363, 0.5525212287902832, 0.5162041783332825 ], [ 0.20804926753044128, 0.4474787414073944, 0.4837958514690399 ], [ 0.20804926753044128, 0.5525212287902832, 0.9837958216667175 ], [ 0.7919507026672363, 0.4474787414073944, 0.01620415970683098 ], [ 0, 0.15625636279582977, 0.75 ], [ 0, 0.843743622303009, 0.25 ], [ 0.39710748195648193, 0.2833421230316162, 0.8450555801391602 ], [ 0.6028925180435181, 0.7166578769683838, 0.15494440495967865 ], [ 0.6028925180435181, 0.2833421230316162, 0.6549444198608398 ], [ 0.39710748195648193, 0.7166578769683838, 0.34505560994148254 ], [ 0.8971074819564819, 0.7833421230316162, 0.8450555801391602 ], [ 0.10289251804351807, 0.21665789186954498, 0.15494440495967865 ], [ 0.10289251804351807, 0.7833421230316162, 0.6549444198608398 ], [ 0.8971074819564819, 0.21665789186954498, 0.34505560994148254 ] ]
{ "a": 9.412008285522461, "b": 9.809551239013672, "c": 9.448761940002441, "alpha": 90, "beta": 105.993896484375, "gamma": 90 }
15
K3Bi2
hard_negative
false
null
0
0.025074
-0.463456
true
[ "metallic" ]
null
mp-1207251
[ "Rb", "Bi" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 37, 83, 83, 83, 83, 83, 83, 83, 83 ]
20
2
[ [ 0.28910350799560547, 0.05151055008172989, 0.5156540870666504 ], [ 0.7108964920043945, 0.9484894275665283, 0.484345942735672 ], [ 0.7108964920043945, 0.05151055008172989, 0.9843459129333496 ], [ 0.28910350799560547, 0.9484894275665283, 0.015654070302844048 ], [ 0.5, 0.657821536064148, 0.75 ], [ 0.5, 0.34217846393585205, 0.25 ], [ 0.7891035079956055, 0.5515105724334717, 0.5156540870666504 ], [ 0.21089649200439453, 0.4484894573688507, 0.484345942735672 ], [ 0.21089649200439453, 0.5515105724334717, 0.9843459129333496 ], [ 0.7891035079956055, 0.4484894573688507, 0.015654070302844048 ], [ 0, 0.15782153606414795, 0.75 ], [ 0, 0.842178463935852, 0.25 ], [ 0.4016825556755066, 0.2833285331726074, 0.8428584933280945 ], [ 0.5983174443244934, 0.7166714668273926, 0.1571415364742279 ], [ 0.5983174443244934, 0.2833285331726074, 0.6571415066719055 ], [ 0.4016825556755066, 0.7166714668273926, 0.3428584635257721 ], [ 0.9016825556755066, 0.7833285331726074, 0.8428584933280945 ], [ 0.09831742942333221, 0.21667148172855377, 0.1571415364742279 ], [ 0.09831742942333221, 0.7833285331726074, 0.6571415066719055 ], [ 0.9016825556755066, 0.21667148172855377, 0.3428584635257721 ] ]
{ "a": 9.800488471984863, "b": 10.16537857055664, "c": 9.85098934173584, "alpha": 90, "beta": 105.07501220703125, "gamma": 90 }
15
Rb3Bi2
hard_negative
false
null
0
0.027855
-0.304668
true
[ "metallic" ]
null
mp-1208424
[ "Br", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 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, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
80
2
[ [ 0.4983614683151245, 0.2657271921634674, 0.6104844212532043 ], [ 0.001638539950363338, 0.2342727929353714, 0.38951557874679565 ], [ 0.001638539950363338, 0.7657272219657898, 0.8895155787467957 ], [ 0.4983614683151245, 0.7342727780342102, 0.11048440635204315 ], [ 0.13917043805122375, 0.4762822985649109, 0.8175091743469238 ], [ 0.36082956194877625, 0.023717695847153664, 0.18249079585075378 ], [ 0.8608295321464539, 0.4762822985649109, 0.6824908256530762 ], [ 0.6391704678535461, 0.023717695847153664, 0.3175092041492462 ], [ 0.9983614683151245, 0.7657272219657898, 0.6104844212532043 ], [ 0.5016385316848755, 0.7342727780342102, 0.38951557874679565 ], [ 0.5016385316848755, 0.2657271921634674, 0.8895155787467957 ], [ 0.9983614683151245, 0.2342727929353714, 0.11048440635204315 ], [ 0.6391704678535461, 0.9762822985649109, 0.8175091743469238 ], [ 0.8608295321464539, 0.5237177014350891, 0.18249079585075378 ], [ 0.36082956194877625, 0.9762822985649109, 0.6824908256530762 ], [ 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0.9994637370109558, 0.5094937086105347, 0.12446735799312592 ], [ 0.4994637072086334, 0.9905062913894653, 0.6244673728942871 ], [ 0.0005362799856811762, 0.5094937086105347, 0.3755326271057129 ], [ 0.3879382014274597, 0.2544201910495758, 0.9374016523361206 ], [ 0.11206178367137909, 0.245579794049263, 0.0625983402132988 ], [ 0.11206178367137909, 0.7544202208518982, 0.5625983476638794 ], [ 0.3879382014274597, 0.7455797791481018, 0.4374016523361206 ], [ 0.7435297966003418, 0.9805264472961426, 0.9846490621566772 ], [ 0.7564702033996582, 0.5194735527038574, 0.015350909903645515 ], [ 0.2564701735973358, 0.9805264472961426, 0.5153509378433228 ], [ 0.24352982640266418, 0.5194735527038574, 0.48464909195899963 ], [ 0.37155574560165405, 0.2504485547542572, 0.6865448355674744 ], [ 0.12844425439834595, 0.249551460146904, 0.313455194234848 ], [ 0.12844425439834595, 0.7504485249519348, 0.8134551644325256 ], [ 0.37155574560165405, 0.7495514750480652, 0.18654482066631317 ], [ 0.7420092225074768, 0.9907528758049011, 0.7534001469612122 ], [ 0.7579907774925232, 0.5092471241950989, 0.24659986793994904 ], [ 0.2579907774925232, 0.9907528758049011, 0.7465998530387878 ], [ 0.2420092225074768, 0.5092471241950989, 0.25340011715888977 ] ]
{ "a": 18.162431716918945, "b": 11.115477561950684, "c": 16.341447830200195, "alpha": 90, "beta": 116.68266296386719, "gamma": 90 }
15
TeBr4
general_inorganic
false
null
2.5242
0
-0.812674
false
[ "halide" ]
null
mp-1208439
[ "F", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 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, 9, 9, 9, 9, 9, 9, 9, 9 ]
60
2
[ [ 0.2093665450811386, 0.5570903420448303, 0.3662937879562378 ], [ 0.7906334400177002, 0.4429096579551697, 0.6337062120437622 ], [ 0.7906334400177002, 0.5570903420448303, 0.1337062269449234 ], [ 0.2093665450811386, 0.4429096579551697, 0.8662937879562378 ], [ 0, 0.19832152128219604, 0.25 ], [ 0, 0.801678478717804, 0.75 ], [ 0.7093665599822998, 0.05709033086895943, 0.3662937879562378 ], [ 0.2906334400177002, 0.9429096579551697, 0.6337062120437622 ], [ 0.2906334400177002, 0.05709033086895943, 0.1337062269449234 ], [ 0.7093665599822998, 0.9429096579551697, 0.8662937879562378 ], [ 0.5, 0.698321521282196, 0.25 ], [ 0.5, 0.30167847871780396, 0.75 ], [ 0.7956100702285767, 0.45324498414993286, 0.364494651556015 ], [ 0.20438992977142334, 0.5467550158500671, 0.6355053782463074 ], [ 0.20438992977142334, 0.45324498414993286, 0.13550536334514618 ], [ 0.7956100702285767, 0.5467550158500671, 0.8644946217536926 ], [ 0.38550329208374023, 0.5541422963142395, 0.0567624606192112 ], [ 0.6144967079162598, 0.4458576738834381, 0.9432375431060791 ], [ 0.6144967079162598, 0.5541422963142395, 0.4432375431060791 ], [ 0.38550329208374023, 0.4458576738834381, 0.5567624568939209 ], [ 0, 0.5794159173965454, 0.25 ], [ 0, 0.4205840826034546, 0.75 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.8549622297286987, 0.3545446991920471, 0.13290263712406158 ], [ 0.14503775537014008, 0.6454553008079529, 0.8670973777770996 ], [ 0.14503775537014008, 0.3545446991920471, 0.3670973777770996 ], [ 0.8549622297286987, 0.6454553008079529, 0.6329026222229004 ], [ 0.09209945797920227, 0.6881448030471802, 0.05344289168715477 ], [ 0.9079005718231201, 0.3118552267551422, 0.9465571045875549 ], [ 0.9079005718231201, 0.6881448030471802, 0.44655710458755493 ], [ 0.09209945797920227, 0.3118552267551422, 0.5534428954124451 ], [ 0.8646158576011658, 0.16907364130020142, 0.368167906999588 ], [ 0.13538414239883423, 0.8309263586997986, 0.6318320631980896 ], [ 0.13538414239883423, 0.16907364130020142, 0.131832093000412 ], [ 0.8646158576011658, 0.8309263586997986, 0.8681679368019104 ], [ 0.29561007022857666, 0.9532449841499329, 0.364494651556015 ], [ 0.7043899297714233, 0.04675501585006714, 0.6355053782463074 ], [ 0.7043899297714233, 0.9532449841499329, 0.13550536334514618 ], [ 0.29561007022857666, 0.04675501585006714, 0.8644946217536926 ], [ 0.8855032920837402, 0.054142314940690994, 0.0567624606192112 ], [ 0.11449669301509857, 0.9458577036857605, 0.9432375431060791 ], [ 0.11449669301509857, 0.054142314940690994, 0.4432375431060791 ], [ 0.8855032920837402, 0.9458577036857605, 0.5567624568939209 ], [ 0.5, 0.0794159322977066, 0.25 ], [ 0.5, 0.9205840826034546, 0.75 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.25, 0 ], [ 0.3549622595310211, 0.8545446991920471, 0.13290263712406158 ], [ 0.6450377702713013, 0.14545530080795288, 0.8670973777770996 ], [ 0.6450377702713013, 0.8545446991920471, 0.3670973777770996 ], [ 0.3549622595310211, 0.14545530080795288, 0.6329026222229004 ], [ 0.5920994281768799, 0.1881447732448578, 0.05344289168715477 ], [ 0.40790054202079773, 0.8118551969528198, 0.9465571045875549 ], [ 0.40790054202079773, 0.1881447732448578, 0.44655710458755493 ], [ 0.5920994281768799, 0.8118551969528198, 0.5534428954124451 ], [ 0.36461585760116577, 0.6690736413002014, 0.368167906999588 ], [ 0.6353841423988342, 0.3309263586997986, 0.6318320631980896 ], [ 0.6353841423988342, 0.6690736413002014, 0.131832093000412 ], [ 0.36461585760116577, 0.3309263586997986, 0.8681679368019104 ] ]
{ "a": 11.981911659240723, "b": 11.211527824401855, "c": 7.947425842285156, "alpha": 90, "beta": 121.70693969726562, "gamma": 90 }
15
TbF4
hard_negative
false
null
0
0.158951
-3.443244
true
[ "halide", "metallic" ]
null
mp-1209625
[ "F", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 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, 9, 9, 9, 9, 9, 9, 9, 9 ]
60
2
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{ "a": 12.608794212341309, "b": 10.720479965209961, "c": 8.2547025680542, "alpha": 90, "beta": 126.55751037597656, "gamma": 90 }
15
PuF4
hard_negative
false
null
0
0
-3.93622
true
[ "halide", "metallic" ]
null
mp-1209717
[ "F", "Ti" ]
[ 22, 22, 22, 22, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
28
2
[ [ 0.25, 0.25, 0.5 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.1271509975194931, 0.9283900260925293, 0.2510620057582855 ], [ 0.8728489875793457, 0.07161000370979309, 0.7489380240440369 ], [ 0.9642624855041504, 0.20238550007343292, 0.5373769998550415 ], [ 0.8728489875793457, 0.9283900260925293, 0.24893799424171448 ], [ 0.035737499594688416, 0.7976145148277283, 0.4626230001449585 ], [ 0.1271509975194931, 0.07161000370979309, 0.7510619759559631 ], [ 0.8108450174331665, 0.14790700376033783, 0.1103300005197525 ], [ 0.035737499594688416, 0.20238550007343292, 0.9626230001449585 ], [ 0.1891549974679947, 0.852092981338501, 0.8896700143814087 ], [ 0.9642624855041504, 0.7976145148277283, 0.037376999855041504 ], [ 0.1891549974679947, 0.14790700376033783, 0.3896700143814087 ], [ 0.8108450174331665, 0.852092981338501, 0.6103299856185913 ], [ 0.6271510124206543, 0.4283899962902069, 0.2510620057582855 ], [ 0.3728489875793457, 0.5716099739074707, 0.7489380240440369 ], [ 0.4642624855041504, 0.7023854851722717, 0.5373769998550415 ], [ 0.3728489875793457, 0.4283899962902069, 0.24893799424171448 ], [ 0.5357375144958496, 0.29761451482772827, 0.4626230001449585 ], [ 0.6271510124206543, 0.5716099739074707, 0.7510619759559631 ], [ 0.3108449876308441, 0.647907018661499, 0.1103300005197525 ], [ 0.5357375144958496, 0.7023854851722717, 0.9626230001449585 ], [ 0.6891549825668335, 0.35209301114082336, 0.8896700143814087 ], [ 0.4642624855041504, 0.29761451482772827, 0.037376999855041504 ], [ 0.6891549825668335, 0.647907018661499, 0.3896700143814087 ], [ 0.3108449876308441, 0.35209301114082336, 0.6103299856185913 ] ]
{ "a": 5.606991767883301, "b": 10.198925971984863, "c": 13.475996017456055, "alpha": 90, "beta": 97.50152587890625, "gamma": 90 }
15
TiF6
general_inorganic
false
null
2.9814
0.253694
-2.379296
false
[ "halide" ]
null
mp-1209757
[ "F", "Rh" ]
[ 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 ]
28
2
[ [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.12673799693584442, 0.11435600370168686, 0.7686830163002014 ], [ 0.3732619881629944, 0.38564398884773254, 0.23131699860095978 ], [ 0.0636259987950325, 0.29299700260162354, 0.06123099848628044 ], [ 0.3732619881629944, 0.6143559813499451, 0.7313169836997986 ], [ 0.4363740086555481, 0.20700299739837646, 0.9387689828872681 ], [ 0.12673799693584442, 0.8856440186500549, 0.26868298649787903 ], [ 0.188400998711586, 0.3434709906578064, 0.6187989711761475 ], [ 0.9363740086555481, 0.29299700260162354, 0.43876901268959045 ], [ 0.3115989863872528, 0.1565289944410324, 0.38120099902153015 ], [ 0.5636259913444519, 0.20700299739837646, 0.5612310171127319 ], [ 0.3115989863872528, 0.8434709906578064, 0.8812010288238525 ], [ 0.188400998711586, 0.6565290093421936, 0.11879900097846985 ], [ 0.6267380118370056, 0.6143559813499451, 0.7686830163002014 ], [ 0.8732619881629944, 0.8856440186500549, 0.23131699860095978 ], [ 0.5636259913444519, 0.7929970026016235, 0.06123099848628044 ], [ 0.8732619881629944, 0.11435600370168686, 0.7313169836997986 ], [ 0.9363740086555481, 0.7070029973983765, 0.9387689828872681 ], [ 0.6267380118370056, 0.38564398884773254, 0.26868298649787903 ], [ 0.6884009838104248, 0.8434709906578064, 0.6187989711761475 ], [ 0.4363740086555481, 0.7929970026016235, 0.43876901268959045 ], [ 0.8115990161895752, 0.6565290093421936, 0.38120099902153015 ], [ 0.0636259987950325, 0.7070029973983765, 0.5612310171127319 ], [ 0.8115990161895752, 0.3434709906578064, 0.8812010288238525 ], [ 0.6884009838104248, 0.1565289944410324, 0.11879900097846985 ] ]
{ "a": 5.537975788116455, "b": 9.483392715454102, "c": 13.145914077758789, "alpha": 90, "beta": 96.98509216308594, "gamma": 90 }
15
RhF6
general_inorganic
false
null
0.7409
0.396696
-0.98205
false
[ "halide" ]
null
mp-1210665
[ "Ru", "Lu" ]
[ 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71, 44, 44, 44, 44, 44, 44, 44, 44 ]
28
2
[ [ 0.5924217104911804, 0.8858153820037842, 0.4138959050178528 ], [ 0.9075782895088196, 0.6141846179962158, 0.5861040949821472 ], [ 0.9075782895088196, 0.3858153522014618, 0.08610410243272781 ], [ 0.5924217104911804, 0.11418464034795761, 0.9138959050178528 ], [ 0.7827600240707397, 0.923391580581665, 0.18300756812095642 ], [ 0.7172399759292603, 0.576608419418335, 0.8169924020767212 ], [ 0.7172399759292603, 0.42339155077934265, 0.3169924318790436 ], [ 0.7827600240707397, 0.07660843431949615, 0.6830075979232788 ], [ 0.5, 0.4187520444393158, 0.25 ], [ 0, 0.0812479704618454, 0.75 ], [ 0.09242173284292221, 0.3858153522014618, 0.4138959050178528 ], [ 0.4075782597064972, 0.11418464034795761, 0.5861040949821472 ], [ 0.4075782597064972, 0.8858153820037842, 0.08610410243272781 ], [ 0.09242173284292221, 0.6141846179962158, 0.9138959050178528 ], [ 0.28276002407073975, 0.42339155077934265, 0.18300756812095642 ], [ 0.21723997592926025, 0.07660843431949615, 0.8169924020767212 ], [ 0.21723997592926025, 0.923391580581665, 0.3169924318790436 ], [ 0.28276002407073975, 0.576608419418335, 0.6830075979232788 ], [ 0, 0.9187520146369934, 0.25 ], [ 0.5, 0.5812479853630066, 0.75 ], [ 0.888922929763794, 0.7866817712783813, 0.9226409792900085 ], [ 0.611077070236206, 0.7133182287216187, 0.07735901325941086 ], [ 0.611077070236206, 0.28668174147605896, 0.5773590207099915 ], [ 0.888922929763794, 0.21331825852394104, 0.42264097929000854 ], [ 0.38892292976379395, 0.28668174147605896, 0.9226409792900085 ], [ 0.11107707768678665, 0.21331825852394104, 0.07735901325941086 ], [ 0.11107707768678665, 0.7866817712783813, 0.5773590207099915 ], [ 0.38892292976379395, 0.7133182287216187, 0.42264097929000854 ] ]
{ "a": 15.229308128356934, "b": 6.144432067871094, "c": 7.1518731117248535, "alpha": 90, "beta": 97.52532958984375, "gamma": 90 }
15
Lu5Ru2
hard_negative
false
null
0
0
-0.431324
true
[ "metallic" ]
null
mp-1211632
[ "C", "K" ]
[ 19, 19, 19, 19, 6, 6, 6, 6, 6, 6, 6, 6 ]
12
2
[ [ 0.5, 0.3163380026817322, 0.25 ], [ 0.5, 0.6836619973182678, 0.75 ], [ 0, 0.8163380026817322, 0.25 ], [ 0, 0.18366199731826782, 0.75 ], [ 0.7253224849700928, 0.8477144837379456, 0.44502800703048706 ], [ 0.27467748522758484, 0.15228550136089325, 0.5549719929695129 ], [ 0.27467748522758484, 0.8477144837379456, 0.054972000420093536 ], [ 0.7253224849700928, 0.15228550136089325, 0.9450280070304871 ], [ 0.22532249987125397, 0.34771451354026794, 0.44502800703048706 ], [ 0.7746775150299072, 0.6522855162620544, 0.5549719929695129 ], [ 0.7746775150299072, 0.34771451354026794, 0.054972000420093536 ], [ 0.22532249987125397, 0.6522855162620544, 0.9450280070304871 ] ]
{ "a": 7.854165077209473, "b": 4.814497947692871, "c": 7.955135822296143, "alpha": 90, "beta": 107.12922668457031, "gamma": 90 }
15
KC2
hard_negative
false
null
0.0707
1.319257
1.284585
false
null
null
mp-1212478
[ "H", "O" ]
[ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
40
2
[ [ 0.19486549496650696, 0.02545103058218956, 0.9825980067253113 ], [ 0.8051345348358154, 0.9745489954948425, 0.017401989549398422 ], [ 0.8051345348358154, 0.02545103058218956, 0.5174019932746887 ], [ 0.19486549496650696, 0.9745489954948425, 0.4825980067253113 ], [ 0.6083274483680725, 0.8567959666252136, 0.5785746574401855 ], [ 0.3916725814342499, 0.14320401847362518, 0.42142534255981445 ], [ 0.3916725814342499, 0.8567959666252136, 0.9214253425598145 ], [ 0.6083274483680725, 0.14320401847362518, 0.07857464998960495 ], [ 0.38247182965278625, 0.33905696868896484, 0.8920663595199585 ], [ 0.6175282001495361, 0.6609430313110352, 0.10793363302946091 ], [ 0.6175282001495361, 0.33905696868896484, 0.6079336404800415 ], [ 0.38247182965278625, 0.6609430313110352, 0.3920663595199585 ], [ 0.6948654651641846, 0.5254510045051575, 0.9825980067253113 ], [ 0.30513450503349304, 0.47454896569252014, 0.017401989549398422 ], [ 0.30513450503349304, 0.5254510045051575, 0.5174019932746887 ], [ 0.6948654651641846, 0.47454896569252014, 0.4825980067253113 ], [ 0.10832742601633072, 0.3567959666252136, 0.5785746574401855 ], [ 0.8916725516319275, 0.6432040333747864, 0.42142534255981445 ], [ 0.8916725516319275, 0.3567959666252136, 0.9214253425598145 ], [ 0.10832742601633072, 0.6432040333747864, 0.07857464998960495 ], [ 0.8824717998504639, 0.8390569686889648, 0.8920663595199585 ], [ 0.11752817779779434, 0.16094303131103516, 0.10793363302946091 ], [ 0.11752817779779434, 0.8390569686889648, 0.6079336404800415 ], [ 0.8824717998504639, 0.16094303131103516, 0.3920663595199585 ], [ 0.4924541115760803, 0.18435214459896088, 0.9101187586784363 ], [ 0.5075458884239197, 0.8156478404998779, 0.08988126367330551 ], [ 0.5075458884239197, 0.18435214459896088, 0.5898812413215637 ], [ 0.4924541115760803, 0.8156478404998779, 0.4101187288761139 ], [ 0.7973681092262268, 0.9192306399345398, 0.8135952353477478 ], [ 0.202631875872612, 0.08076933771371841, 0.1864047646522522 ], [ 0.202631875872612, 0.9192306399345398, 0.6864047646522522 ], [ 0.7973681092262268, 0.08076933771371841, 0.3135952353477478 ], [ 0.9924541115760803, 0.6843521595001221, 0.9101187586784363 ], [ 0.007545880042016506, 0.31564784049987793, 0.08988126367330551 ], [ 0.007545880042016506, 0.6843521595001221, 0.5898812413215637 ], [ 0.9924541115760803, 0.31564784049987793, 0.4101187288761139 ], [ 0.2973681390285492, 0.4192306697368622, 0.8135952353477478 ], [ 0.7026318907737732, 0.5807693600654602, 0.1864047646522522 ], [ 0.7026318907737732, 0.4192306697368622, 0.6864047646522522 ], [ 0.2973681390285492, 0.5807693600654602, 0.3135952353477478 ] ]
{ "a": 8.764395713806152, "b": 9.145434379577637, "c": 4.349388599395752, "alpha": 90, "beta": 117.81167602539062, "gamma": 90 }
15
H3O2
general_inorganic
false
null
3.8302
0.04232
-1.109683
false
[ "oxide" ]
null
mp-1213323
[ "Cl", "Dy" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
76
2
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15
Dy6Cl13
hard_negative
false
null
0
0.202181
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true
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null
mp-1213622
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15
FeF6
general_inorganic
false
null
0.5263
0
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false
[ "halide" ]
null
mp-1214262
[ "C", "F" ]
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{ "a": 15.518157958984375, "b": 15.478099822998047, "c": 10.164704322814941, "alpha": 90, "beta": 105.80681610107422, "gamma": 90 }
15
C5F6
general_inorganic
false
null
2.9654
0.216218
-1.082077
false
[ "halide" ]
null
mp-1214755
[ "B", "Pd" ]
[ 5, 5, 5, 5, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
28
2
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15
BPd6
hard_negative
false
null
0
0
-0.195245
true
[ "metallic" ]
null
mp-1214861
[ "H", "Al" ]
[ 13, 13, 13, 13, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
28
2
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{ "a": 5.431757926940918, "b": 10.915807723999023, "c": 17.210779190063477, "alpha": 90, "beta": 90.61014556884766, "gamma": 90 }
15
AlH6
hard_negative
false
null
0
1.008702
0.966626
true
[ "metallic" ]
null
mp-1217192
[ "S", "Ti" ]
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40
2
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15
Ti2S3
hard_negative
false
null
0
0.025767
-1.680488
true
[ "sulfide", "metallic" ]
null
mp-1217859
[ "F", "Tb" ]
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68
2
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{ "a": 12.270401954650879, "b": 11.927669525146484, "c": 8.564458847045898, "alpha": 90, "beta": 111.41789245605469, "gamma": 90 }
15
Tb2F15
general_inorganic
false
null
0.1029
0.065642
-2.053296
false
[ "halide" ]
null
mp-1221467
[ "O", "Mo" ]
[ 42, 42, 42, 42, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.5, 0.3786599934101105, 0.75 ], [ 0, 0.12133999913930893, 0.25 ], [ 0, 0.8786600232124329, 0.75 ], [ 0.5, 0.6213399767875671, 0.25 ], [ 0.34843549132347107, 0.28172048926353455, 0.8321639895439148 ], [ 0.15156449377536774, 0.21827949583530426, 0.167835995554924 ], [ 0.8484355211257935, 0.21827949583530426, 0.3321639895439148 ], [ 0.6515644788742065, 0.28172048926353455, 0.6678360104560852 ], [ 0.7764884829521179, 0.025038499385118484, 0.846094012260437 ], [ 0.7235115170478821, 0.4749614894390106, 0.15390600264072418 ], [ 0.2764885127544403, 0.4749614894390106, 0.346094012260437 ], [ 0.2235115021467209, 0.025038499385118484, 0.653905987739563 ], [ 0.8484355211257935, 0.7817205190658569, 0.8321639895439148 ], [ 0.6515644788742065, 0.7182794809341431, 0.167835995554924 ], [ 0.34843549132347107, 0.7182794809341431, 0.3321639895439148 ], [ 0.15156449377536774, 0.7817205190658569, 0.6678360104560852 ], [ 0.2764885127544403, 0.525038480758667, 0.846094012260437 ], [ 0.2235115021467209, 0.974961519241333, 0.15390600264072418 ], [ 0.7764884829521179, 0.974961519241333, 0.346094012260437 ], [ 0.7235115170478821, 0.525038480758667, 0.653905987739563 ] ]
{ "a": 7.453258037567139, "b": 10.881560325622559, "c": 5.037877559661865, "alpha": 90, "beta": 132.4342041015625, "gamma": 90 }
15
MoO4
hard_negative
false
null
0
0.506394
-1.033319
true
[ "oxide", "metallic" ]
null
mp-1225835
[ "S", "Cu" ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 16, 16, 16, 16 ]
12
2
[ [ 0.75, 0.25, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.5, 0.48230576515197754, 0.25 ], [ 0.5, 0.5176942348480225, 0.75 ], [ 0.25, 0.75, 0.5 ], [ 0.25, 0.25, 0 ], [ 0, 0.9823057651519775, 0.25 ], [ 0, 0.017694229260087013, 0.75 ], [ 0.5, 0.13329574465751648, 0.25 ], [ 0.5, 0.8667042255401611, 0.75 ], [ 0, 0.6332957744598389, 0.25 ], [ 0, 0.3667042553424835, 0.75 ] ]
{ "a": 4.001673221588135, "b": 6.7726240158081055, "c": 7.173768043518066, "alpha": 90, "beta": 92.25457763671875, "gamma": 90 }
15
Cu2S
hard_negative
false
null
0
0.056895
-0.155179
true
[ "sulfide", "metallic" ]
null
mp-1233
[ "Cu", "Sn" ]
[ 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
44
2
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{ "a": 10.958023071289062, "b": 7.298613548278809, "c": 9.836970329284668, "alpha": 90, "beta": 98.76194763183594, "gamma": 90 }
15
Cu6Sn5
hard_negative
false
null
0
0.023066
0.023066
true
[ "metallic" ]
null
mp-1238837
[ "H", "B" ]
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96
2
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{ "a": 7.3422417640686035, "b": 12.199682235717773, "c": 10.82884407043457, "alpha": 90, "beta": 90.51996612548828, "gamma": 90 }
15
BH
hard_negative
false
null
0
0.097138
0.007962
true
[ "metallic" ]
null
mp-1271821
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 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 ]
56
2
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{ "a": 10.451215744018555, "b": 6.061484336853027, "c": 10.525922775268555, "alpha": 90, "beta": 109.5730209350586, "gamma": 90 }
15
Fe3O4
general_inorganic
false
null
1.0229
0.021696
-1.620946
false
[ "oxide" ]
null
mp-12787
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.8334032893180847, 0.25746142864227295, 0.3457174003124237 ], [ 0.6665967106819153, 0.757461428642273, 0.1542825996875763 ], [ 0.16659672558307648, 0.742538571357727, 0.6542826294898987 ], [ 0.3334032893180847, 0.24253858625888824, 0.8457173705101013 ], [ 0, 0.9738789796829224, 0.75 ], [ 0, 0.026120999827980995, 0.25 ], [ 0.3334032893180847, 0.757461428642273, 0.3457174003124237 ], [ 0.16659672558307648, 0.25746142864227295, 0.1542825996875763 ], [ 0.6665967106819153, 0.24253858625888824, 0.6542826294898987 ], [ 0.8334032893180847, 0.742538571357727, 0.8457173705101013 ], [ 0.5, 0.47387900948524475, 0.75 ], [ 0.5, 0.5261210203170776, 0.25 ], [ 0.0659293457865715, 0.7797078490257263, 0.6896312236785889 ], [ 0.9340706467628479, 0.7797078490257263, 0.8103687763214111 ], [ 0.9340706467628479, 0.22029216587543488, 0.31036877632141113 ], [ 0.0659293457865715, 0.22029216587543488, 0.18963120877742767 ], [ 0.8952980637550354, 0.16742125153541565, 0.5674917101860046 ], [ 0.10470195859670639, 0.16742125153541565, 0.9325082898139954 ], [ 0.20926158130168915, 0.42357584834098816, 0.687766969203949 ], [ 0.29073843359947205, 0.9235758185386658, 0.812233030796051 ], [ 0.7907384037971497, 0.5764241814613342, 0.3122330605983734 ], [ 0.7092615962028503, 0.07642415910959244, 0.18776695430278778 ], [ 0.8952980637550354, 0.832578718662262, 0.06749170273542404 ], [ 0.10470195859670639, 0.832578718662262, 0.43250828981399536 ], [ 0.5659293532371521, 0.2797078490257263, 0.6896312236785889 ], [ 0.4340706467628479, 0.2797078490257263, 0.8103687763214111 ], [ 0.4340706467628479, 0.7202921509742737, 0.31036877632141113 ], [ 0.5659293532371521, 0.7202921509742737, 0.18963120877742767 ], [ 0.395298033952713, 0.667421281337738, 0.5674917101860046 ], [ 0.6047019362449646, 0.667421281337738, 0.9325082898139954 ], [ 0.7092615962028503, 0.9235758185386658, 0.687766969203949 ], [ 0.7907384037971497, 0.42357584834098816, 0.812233030796051 ], [ 0.29073843359947205, 0.07642415910959244, 0.3122330605983734 ], [ 0.20926158130168915, 0.5764241814613342, 0.18776695430278778 ], [ 0.395298033952713, 0.33257874846458435, 0.06749170273542404 ], [ 0.6047019362449646, 0.33257874846458435, 0.43250828981399536 ] ]
{ "a": 13.785957336425781, "b": 4.842381000518799, "c": 8.743698120117188, "alpha": 90, "beta": 128.9839630126953, "gamma": 90 }
15
SiO2
general_inorganic
false
null
5.6273
0.002772
-3.270059
false
[ "oxide", "silicate" ]
null
mp-1283030
[ "O", "Fe" ]
[ 26, 26, 26, 26, 8, 8, 8, 8 ]
8
2
[ [ 0.75, 0.25, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.25, 0.75, 0 ], [ 0.75, 0.75, 0.5 ], [ 0, 0.7102115154266357, 0.25 ], [ 0.5, 0.7897884845733643, 0.75 ], [ 0.5, 0.21021150052547455, 0.25 ], [ 0, 0.28978851437568665, 0.75 ] ]
{ "a": 5.485611915588379, "b": 3.084498405456543, "c": 5.466580390930176, "alpha": 90, "beta": 111.8834457397461, "gamma": 90 }
15
FeO
general_inorganic
false
null
1.7989
0.014062
-1.467458
false
[ "oxide" ]
null
mp-1303934
[ "O", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
20
2
[ [ 0.09806650131940842, 0.7512655258178711, 0.5472319722175598 ], [ 0.401933491230011, 0.7487344741821289, 0.4527679979801178 ], [ 0.09806650131940842, 0.2487345039844513, 0.047231998294591904 ], [ 0.401933491230011, 0.2512654960155487, 0.9527680277824402 ], [ 0.598066508769989, 0.2512654960155487, 0.5472319722175598 ], [ 0.901933491230011, 0.2487345039844513, 0.4527679979801178 ], [ 0.598066508769989, 0.7487344741821289, 0.047231998294591904 ], [ 0.901933491230011, 0.7512655258178711, 0.9527680277824402 ], [ 0.34713050723075867, 0.9092724919319153, 0.7702599763870239 ], [ 0.34713050723075867, 0.09072750061750412, 0.2702600061893463 ], [ 0.5, 0.5222510099411011, 0.25 ], [ 0, 0.9777489900588989, 0.75 ], [ 0.15286949276924133, 0.4092724919319153, 0.7297400236129761 ], [ 0.15286949276924133, 0.5907275080680847, 0.2297399938106537 ], [ 0.8471304774284363, 0.4092724919319153, 0.7702599763870239 ], [ 0.8471304774284363, 0.5907275080680847, 0.2702600061893463 ], [ 0, 0.022251000627875328, 0.25 ], [ 0.5, 0.4777489900588989, 0.75 ], [ 0.6528695225715637, 0.9092724919319153, 0.7297400236129761 ], [ 0.6528695225715637, 0.09072750061750412, 0.2297399938106537 ] ]
{ "a": 9.074007987976074, "b": 5.114665985107422, "c": 5.917173385620117, "alpha": 90, "beta": 127.89183807373047, "gamma": 90 }
15
Mn2O3
hard_negative
false
null
0
0.058604
-1.955316
true
[ "oxide", "metallic" ]
null
mp-1386198
[ "F", "W" ]
[ 74, 74, 74, 74, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.9384357929229736, 0.25 ], [ 0.5, 0.5615642070770264, 0.75 ], [ 0.26250630617141724, 0.5867363810539246, 0.36885762214660645 ], [ 0.7374936938285828, 0.5867363810539246, 0.13114236295223236 ], [ 0.9218732118606567, 0.28563976287841797, 0.010851079598069191 ], [ 0.5781267881393433, 0.785639762878418, 0.48914891481399536 ], [ 0.5781267881393433, 0.21436022222042084, 0.9891489148139954 ], [ 0.9218732118606567, 0.714360237121582, 0.5108510851860046 ], [ 0.7625063061714172, 0.9132636189460754, 0.8688576221466064 ], [ 0.23749369382858276, 0.9132636189460754, 0.6311423778533936 ], [ 0.5, 0.43843579292297363, 0.25 ], [ 0, 0.06156421825289726, 0.75 ], [ 0.7625063061714172, 0.08673641085624695, 0.36885762214660645 ], [ 0.23749369382858276, 0.08673641085624695, 0.13114236295223236 ], [ 0.4218732416629791, 0.785639762878418, 0.010851079598069191 ], [ 0.07812676578760147, 0.28563976287841797, 0.48914891481399536 ], [ 0.07812676578760147, 0.714360237121582, 0.9891489148139954 ], [ 0.4218732416629791, 0.21436022222042084, 0.5108510851860046 ], [ 0.26250630617141724, 0.41326358914375305, 0.8688576221466064 ], [ 0.7374936938285828, 0.41326358914375305, 0.6311423778533936 ] ]
{ "a": 8.441751480102539, "b": 6.010538101196289, "c": 7.873307228088379, "alpha": 90, "beta": 115.92218017578125, "gamma": 90 }
15
WF5
general_inorganic
false
null
3.0418
0.01976
-2.713184
false
[ "halide" ]
null
mp-13871
[ "P", "Pt" ]
[ 15, 15, 15, 15, 15, 15, 15, 15, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
28
2
[ [ 0.15845786035060883, 0.5941717624664307, 0.7763391137123108 ], [ 0.34154215455055237, 0.09417177736759186, 0.7236608862876892 ], [ 0.34154215455055237, 0.9058282375335693, 0.2236609011888504 ], [ 0.15845786035060883, 0.40582823753356934, 0.2763391137123108 ], [ 0.65845787525177, 0.09417177736759186, 0.7763391137123108 ], [ 0.84154212474823, 0.5941717624664307, 0.7236608862876892 ], [ 0.84154212474823, 0.40582823753356934, 0.2236609011888504 ], [ 0.65845787525177, 0.9058282375335693, 0.2763391137123108 ], [ 0.38104984164237976, 0.22531633079051971, 0.03144457936286926 ], [ 0.11895015090703964, 0.7253163456916809, 0.46855542063713074 ], [ 0.3555663526058197, 0.2753928303718567, 0.4039401113986969 ], [ 0.1444336473941803, 0.7753928303718567, 0.0960598886013031 ], [ 0.1444336473941803, 0.22460715472698212, 0.5960599184036255 ], [ 0.3555663526058197, 0.7246071696281433, 0.9039400815963745 ], [ 0.38104984164237976, 0.7746836543083191, 0.5314446091651917 ], [ 0.11895015090703964, 0.2746836841106415, 0.9685553908348083 ], [ 0.5, 0.61117023229599, 0.25 ], [ 0.5, 0.38882976770401, 0.75 ], [ 0.8810498714447021, 0.7253163456916809, 0.03144457936286926 ], [ 0.6189501285552979, 0.22531633079051971, 0.46855542063713074 ], [ 0.8555663824081421, 0.7753928303718567, 0.4039401113986969 ], [ 0.6444336175918579, 0.2753928303718567, 0.0960598886013031 ], [ 0.6444336175918579, 0.7246071696281433, 0.5960599184036255 ], [ 0.8555663824081421, 0.22460715472698212, 0.9039400815963745 ], [ 0.8810498714447021, 0.2746836841106415, 0.5314446091651917 ], [ 0.6189501285552979, 0.7746836543083191, 0.9685553908348083 ], [ 0, 0.11117023229598999, 0.25 ], [ 0, 0.88882976770401, 0.75 ] ]
{ "a": 10.87494945526123, "b": 5.41225004196167, "c": 7.468086242675781, "alpha": 90, "beta": 99.6395034790039, "gamma": 90 }
15
P2Pt5
hard_negative
false
null
0
0
-0.444803
true
[ "metallic" ]
null
mp-1388415
[ "F", "Cr" ]
[ 24, 24, 24, 24, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.9237359762191772, 0.75 ], [ 0, 0.07626400142908096, 0.25 ], [ 0.27668699622154236, 0.5214970111846924, 0.8878350257873535 ], [ 0.7233129739761353, 0.5214970111846924, 0.6121649742126465 ], [ 0.9930874705314636, 0.2800084948539734, 0.5504649877548218 ], [ 0.0069125001318752766, 0.2800084948539734, 0.9495350122451782 ], [ 0.0069125001318752766, 0.7199915051460266, 0.4495350122451782 ], [ 0.9930874705314636, 0.7199915051460266, 0.05046499893069267 ], [ 0.27668699622154236, 0.4785029888153076, 0.38783499598503113 ], [ 0.7233129739761353, 0.4785029888153076, 0.11216499656438828 ], [ 0.5, 0.42373600602149963, 0.75 ], [ 0.5, 0.5762640237808228, 0.25 ], [ 0.7766870260238647, 0.021497000008821487, 0.8878350257873535 ], [ 0.22331300377845764, 0.021497000008821487, 0.6121649742126465 ], [ 0.493087500333786, 0.7800084948539734, 0.5504649877548218 ], [ 0.5069125294685364, 0.7800084948539734, 0.9495350122451782 ], [ 0.5069125294685364, 0.2199915051460266, 0.4495350122451782 ], [ 0.493087500333786, 0.2199915051460266, 0.05046499893069267 ], [ 0.7766870260238647, 0.9785029888153076, 0.38783499598503113 ], [ 0.22331300377845764, 0.9785029888153076, 0.11216499656438828 ] ]
{ "a": 8.772563934326172, "b": 6.193148136138916, "c": 7.47048807144165, "alpha": 90, "beta": 114.94414520263672, "gamma": 90 }
15
CrF5
general_inorganic
false
null
0.7747
0.055156
-2.254646
false
[ "halide" ]
null
mp-1401938
[ "F", "Sn" ]
[ 50, 50, 50, 50, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
20
2
[ [ 0.25, 0.25, 0 ], [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.14229950308799744, 0.4821015000343323, 0.640330970287323 ], [ 0.3626044988632202, 0.5004994869232178, 0.8808289766311646 ], [ 0.35770049691200256, 0.017898499965667725, 0.3596689999103546 ], [ 0.35770049691200256, 0.9821015000343323, 0.859669029712677 ], [ 0.13739550113677979, 0.9995005130767822, 0.11917100101709366 ], [ 0.13739550113677979, 0.000499500019941479, 0.6191710233688354 ], [ 0.14229950308799744, 0.5178984999656677, 0.14033100008964539 ], [ 0.3626044988632202, 0.4995005130767822, 0.38082900643348694 ], [ 0.642299473285675, 0.9821015000343323, 0.640330970287323 ], [ 0.8626044988632202, 0.000499500019941479, 0.8808289766311646 ], [ 0.857700526714325, 0.5178984999656677, 0.3596689999103546 ], [ 0.857700526714325, 0.4821015000343323, 0.859669029712677 ], [ 0.6373955011367798, 0.4995005130767822, 0.11917100101709366 ], [ 0.6373955011367798, 0.5004994869232178, 0.6191710233688354 ], [ 0.642299473285675, 0.017898499965667725, 0.14033100008964539 ], [ 0.8626044988632202, 0.9995005130767822, 0.38082900643348694 ] ]
{ "a": 11.63881778717041, "b": 5.0448079109191895, "c": 5.0457763671875, "alpha": 90, "beta": 112.76696014404297, "gamma": 90 }
15
SnF4
general_inorganic
false
null
2.1529
0.135226
-2.436254
false
[ "halide" ]
null
mp-1406655
[ "F", "Mo" ]
[ 42, 42, 42, 42, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0, 0.5 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ], [ 0, 0.9307085275650024, 0.25 ], [ 0.5, 0.5692914724349976, 0.75 ], [ 0.7326475381851196, 0.586485743522644, 0.12842093408107758 ], [ 0.267352432012558, 0.586485743522644, 0.37157905101776123 ], [ 0.5759184956550598, 0.7846918106079102, 0.4853912591934204 ], [ 0.9240815043449402, 0.28469181060791016, 0.014608729630708694 ], [ 0.9240815043449402, 0.7153081893920898, 0.5146087408065796 ], [ 0.5759184956550598, 0.21530817449092865, 0.9853912591934204 ], [ 0.23264755308628082, 0.913514256477356, 0.6284209489822388 ], [ 0.7673524618148804, 0.913514256477356, 0.8715790510177612 ], [ 0.5, 0.43070852756500244, 0.25 ], [ 0, 0.06929147243499756, 0.75 ], [ 0.23264755308628082, 0.08648575097322464, 0.12842093408107758 ], [ 0.7673524618148804, 0.08648575097322464, 0.37157905101776123 ], [ 0.07591850310564041, 0.28469181060791016, 0.4853912591934204 ], [ 0.4240815043449402, 0.7846918106079102, 0.014608729630708694 ], [ 0.4240815043449402, 0.21530817449092865, 0.5146087408065796 ], [ 0.07591850310564041, 0.7153081893920898, 0.9853912591934204 ], [ 0.7326475381851196, 0.41351425647735596, 0.6284209489822388 ], [ 0.267352432012558, 0.41351425647735596, 0.8715790510177612 ] ]
{ "a": 8.523809432983398, "b": 5.950981140136719, "c": 7.810700416564941, "alpha": 90, "beta": 115.93222045898438, "gamma": 90 }
15
MoF5
general_inorganic
false
null
2.0761
0.059338
-2.571823
false
[ "halide" ]
null
mp-1419
[ "N", "S" ]
[ 16, 16, 16, 16, 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, 7, 7, 7, 7, 7, 7, 7, 7 ]
44
2
[ [ 0.6341145038604736, 0.08170949667692184, 0.8226869702339172 ], [ 0.36588549613952637, 0.08170949667692184, 0.6773130297660828 ], [ 0.36588549613952637, 0.9182904958724976, 0.17731299996376038 ], [ 0.6341145038604736, 0.9182904958724976, 0.3226870000362396 ], [ 0.5386859774589539, 0.21448500454425812, 0.5149539709091187 ], [ 0.46131399273872375, 0.21448500454425812, 0.9850460290908813 ], [ 0.46131399273872375, 0.7855150103569031, 0.48504599928855896 ], [ 0.5386859774589539, 0.7855150103569031, 0.014953999780118465 ], [ 0.5, 0.40678200125694275, 0.75 ], [ 0.5, 0.5932180285453796, 0.25 ], [ 0.13411450386047363, 0.5817095041275024, 0.8226869702339172 ], [ 0.8658854961395264, 0.5817095041275024, 0.6773130297660828 ], [ 0.8658854961395264, 0.41829049587249756, 0.17731299996376038 ], [ 0.13411450386047363, 0.41829049587249756, 0.3226870000362396 ], [ 0.03868599981069565, 0.7144849896430969, 0.5149539709091187 ], [ 0.9613140225410461, 0.7144849896430969, 0.9850460290908813 ], [ 0.9613140225410461, 0.2855150103569031, 0.48504599928855896 ], [ 0.03868599981069565, 0.2855150103569031, 0.014953999780118465 ], [ 0, 0.9067819714546204, 0.75 ], [ 0, 0.09321799874305725, 0.25 ], [ 0.38977551460266113, 0.14645950496196747, 0.5083529949188232 ], [ 0.6102244853973389, 0.14645950496196747, 0.9916470050811768 ], [ 0.6102244853973389, 0.8535404801368713, 0.49164700508117676 ], [ 0.38977551460266113, 0.8535404801368713, 0.008352999575436115 ], [ 0.6658250093460083, 0.15215399861335754, 0.6630769968032837 ], [ 0.3341749906539917, 0.15215399861335754, 0.8369230031967163 ], [ 0.3341749906539917, 0.8478459715843201, 0.3369230031967163 ], [ 0.6658250093460083, 0.8478459715843201, 0.1630769968032837 ], [ 0.519116997718811, 0.3492240011692047, 0.5821560025215149 ], [ 0.48088300228118896, 0.3492240011692047, 0.9178439974784851 ], [ 0.519116997718811, 0.6507760286331177, 0.08215600252151489 ], [ 0.48088300228118896, 0.6507760286331177, 0.4178439974784851 ], [ 0.8897755146026611, 0.6464595198631287, 0.5083529949188232 ], [ 0.11022450029850006, 0.6464595198631287, 0.9916470050811768 ], [ 0.11022450029850006, 0.3535405099391937, 0.49164700508117676 ], [ 0.8897755146026611, 0.3535405099391937, 0.008352999575436115 ], [ 0.1658249944448471, 0.6521540284156799, 0.6630769968032837 ], [ 0.8341749906539917, 0.6521540284156799, 0.8369230031967163 ], [ 0.8341749906539917, 0.34784600138664246, 0.3369230031967163 ], [ 0.1658249944448471, 0.34784600138664246, 0.1630769968032837 ], [ 0.019116999581456184, 0.8492239713668823, 0.5821560025215149 ], [ 0.980883002281189, 0.8492239713668823, 0.9178439974784851 ], [ 0.019116999581456184, 0.1507759988307953, 0.08215600252151489 ], [ 0.980883002281189, 0.1507759988307953, 0.4178439974784851 ] ]
{ "a": 9.595673561096191, "b": 12.002896308898926, "c": 7.918074607849121, "alpha": 90, "beta": 105.39250946044922, "gamma": 90 }
15
S5N6
general_inorganic
false
null
2.2957
0.450197
0.450197
false
[ "sulfide" ]
null
mp-1428
[ "Ni", "Ge" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
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{ "a": 10.716964721679688, "b": 6.673965930938721, "c": 6.307239055633545, "alpha": 90, "beta": 120.90227508544922, "gamma": 90 }
15
Ni5Ge3
hard_negative
false
null
0
0
-0.273143
true
[ "metallic" ]
null