mp_id
stringlengths
4
38
elements
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1
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atomic_numbers
listlengths
1
200
num_atoms
int32
1
200
num_elements
int32
1
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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
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source
stringclasses
4 values
mp-23309
[ "Cl", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
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{ "a": 6.408719062805176, "b": 6.408719062805176, "c": 18.251073837280273, "alpha": 90, "beta": 90, "gamma": 120 }
148
ScCl3
general_inorganic
false
null
3.8723
0
-2.343001
false
[ "halide" ]
null
mp-24043
[ "H", "O" ]
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108
2
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{ "a": 12.471600532531738, "b": 12.471600532531738, "c": 6.051806449890137, "alpha": 90, "beta": 90, "gamma": 120 }
148
H2O
general_inorganic
false
null
5.4391
0.005572
-1.274431
false
[ "oxide" ]
null
mp-2426125
[ "Mg", "Sn" ]
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84
2
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{ "a": 13.30119514465332, "b": 13.30119514465332, "c": 13.426368713378906, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mg9Sn5
hard_negative
false
null
0
0.002169
-0.158962
true
[ "metallic" ]
null
mp-2629
[ "O", "Ce" ]
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57
2
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{ "a": 10.340922355651855, "b": 10.340922355651855, "c": 9.576089859008789, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ce7O12
hard_negative
false
null
0
0
-3.917592
true
[ "oxide", "metallic" ]
null
mp-27127
[ "O", "Te" ]
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78
2
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{ "a": 9.34323787689209, "b": 9.34323787689209, "c": 14.756050109863281, "alpha": 90, "beta": 90, "gamma": 120 }
148
Te4O9
general_inorganic
false
null
2.2225
0.001213
-1.452282
false
[ "oxide" ]
null
mp-27533
[ "P", "Pd" ]
[ 15, 15, 15, 15, 15, 15, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
51
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.38157662749290466 ], [ 0.3333333432674408, 0.6666666865348816, 0.9517567157745361 ], [ 0, 0, 0.7149099707603455 ], [ 0, 0, 0.28509002923965454 ], [ 0.6666666865348816, 0.3333333432674408, 0.04824330285191536 ], [ 0.6666666865348816, 0.3333333432674408, 0.618423342704773 ], [ 0.12114166468381882, 0.7186427116394043, 0.03609909489750862 ], [ 0.5975010395050049, 0.8788583278656006, 0.03609909489750862 ], [ 0.2813572585582733, 0.40249893069267273, 0.03609909489750862 ], [ 0.5455250144004822, 0.6146906018257141, 0.2972342371940613 ], [ 0.06916560232639313, 0.4544749855995178, 0.2972342371940613 ], [ 0.3853093981742859, 0.9308344125747681, 0.2972342371940613 ], [ 0.021146483719348907, 0.76385498046875, 0.2045850157737732 ], [ 0.7427085041999817, 0.9788535237312317, 0.2045850157737732 ], [ 0.23614501953125, 0.2572914958000183, 0.2045850157737732 ], [ 0.6455202102661133, 0.5694783329963684, 0.1287483125925064 ], [ 0.9239581823348999, 0.3544798195362091, 0.1287483125925064 ], [ 0.4305216372013092, 0.0760418251156807, 0.1287483125925064 ], [ 0.3333333432674408, 0.6666666865348816, 0.5875125527381897 ], [ 0.3333333432674408, 0.6666666865348816, 0.7458207607269287 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.787808358669281, 0.05197605863213539, 0.3694324195384979 ], [ 0.2641677260398865, 0.21219167113304138, 0.3694324195384979 ], [ 0.9480239152908325, 0.7358322739601135, 0.3694324195384979 ], [ 0.21219167113304138, 0.9480239152908325, 0.6305675506591797 ], [ 0.7358322739601135, 0.787808358669281, 0.6305675506591797 ], [ 0.05197605863213539, 0.2641677260398865, 0.6305675506591797 ], [ 0.6878131628036499, 0.0971883088350296, 0.5379183292388916 ], [ 0.4093751609325409, 0.3121868371963501, 0.5379183292388916 ], [ 0.9028117060661316, 0.5906248688697815, 0.5379183292388916 ], [ 0.3121868371963501, 0.9028117060661316, 0.462081640958786 ], [ 0.5906248688697815, 0.6878131628036499, 0.462081640958786 ], [ 0.0971883088350296, 0.4093751609325409, 0.462081640958786 ], [ 0, 0, 0.9208459258079529 ], [ 0, 0, 0.07915409654378891 ], [ 1, 0, 0.5 ], [ 0.4544749855995178, 0.3853093981742859, 0.7027657628059387 ], [ 0.9308344125747681, 0.5455250144004822, 0.7027657628059387 ], [ 0.6146906018257141, 0.06916560232639313, 0.7027657628059387 ], [ 0.8788583278656006, 0.2813572585582733, 0.9639009237289429 ], [ 0.40249893069267273, 0.12114166468381882, 0.9639009237289429 ], [ 0.7186427116394043, 0.5975010395050049, 0.9639009237289429 ], [ 0.3544798195362091, 0.4305216372013092, 0.8712517023086548 ], [ 0.0760418251156807, 0.6455202102661133, 0.8712517023086548 ], [ 0.5694783329963684, 0.9239581823348999, 0.8712517023086548 ], [ 0.9788535237312317, 0.23614501953125, 0.7954149842262268 ], [ 0.2572914958000183, 0.021146483719348907, 0.7954149842262268 ], [ 0.76385498046875, 0.7427085041999817, 0.7954149842262268 ], [ 0.6666666865348816, 0.3333333432674408, 0.2541792392730713 ], [ 0.6666666865348816, 0.3333333432674408, 0.4124874472618103 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 7.157066345214844, "b": 7.157066345214844, "c": 17.264312744140625, "alpha": 90, "beta": 90, "gamma": 120 }
148
P2Pd15
hard_negative
false
null
0
0.004536
-0.25358
true
[ "metallic" ]
null
mp-27734
[ "Cr", "Br" ]
[ 24, 24, 24, 24, 24, 24, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.9998602867126465 ], [ 0.6666666865348816, 0.3333333432674408, 0.6668063998222351 ], [ 0.3333333432674408, 0.6666666865348816, 0.3331936001777649 ], [ 0.3333333432674408, 0.6666666865348816, 0.00013971833686809987 ], [ 0, 0, 0.6665269732475281 ], [ 0, 0, 0.3334730565547943 ], [ 0.6449429392814636, 0.6454945206642151, 0.9241604804992676 ], [ 0.3545054495334625, 0.9994484186172485, 0.9241604804992676 ], [ 0.0005515799857676029, 0.355057030916214, 0.9241604804992676 ], [ 0.9788278937339783, 0.6672182679176331, 0.7425061464309692 ], [ 0.33278176188468933, 0.3116096258163452, 0.7425061464309692 ], [ 0.6883903741836548, 0.021172119304537773, 0.7425061464309692 ], [ 0.3116096258163452, 0.9788278937339783, 0.2574938237667084 ], [ 0.021172119304537773, 0.33278176188468933, 0.2574938237667084 ], [ 0.6672182679176331, 0.6883903741836548, 0.2574938237667084 ], [ 0.6454945206642151, 0.0005515799857676029, 0.07583950459957123 ], [ 0.9994484186172485, 0.6449429392814636, 0.07583950459957123 ], [ 0.355057030916214, 0.3545054495334625, 0.07583950459957123 ], [ 0.9782763123512268, 0.3121612071990967, 0.5908271670341492 ], [ 0.6878387928009033, 0.6661151051521301, 0.5908271670341492 ], [ 0.33388492465019226, 0.021723700687289238, 0.5908271670341492 ], [ 0.3121612071990967, 0.33388492465019226, 0.40917283296585083 ], [ 0.6661151051521301, 0.9782763123512268, 0.40917283296585083 ], [ 0.021723700687289238, 0.6878387928009033, 0.40917283296585083 ] ]
{ "a": 6.378515720367432, "b": 6.378515720367432, "c": 18.94789695739746, "alpha": 90, "beta": 90, "gamma": 120 }
148
CrBr3
general_inorganic
false
null
1.2759
0
-1.217404
false
[ "halide" ]
null
mp-28117
[ "Cl", "V" ]
[ 23, 23, 23, 23, 23, 23, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.6665621995925903 ], [ 0.3333333432674408, 0.6666666865348816, 0.3334377706050873 ], [ 0.3333333432674408, 0.6666666865348816, 0.9998955726623535 ], [ 0, 0, 0.6667711138725281 ], [ 0, 0, 0.3332288861274719 ], [ 0.6666666865348816, 0.3333333432674408, 0.00010444333020132035 ], [ 0.017119823023676872, 0.6837276220321655, 0.408351868391037 ], [ 0.31627240777015686, 0.3333922028541565, 0.408351868391037 ], [ 0.3333922028541565, 0.017119823023676872, 0.5916481614112854 ], [ 0.6837276220321655, 0.6666077971458435, 0.5916481614112854 ], [ 0.982880175113678, 0.31627240777015686, 0.5916481614112854 ], [ 0.6666077971458435, 0.982880175113678, 0.408351868391037 ], [ 0.6837865114212036, 0.017060939222574234, 0.7416852116584778 ], [ 0.9829390645027161, 0.6667255759239197, 0.7416852116584778 ], [ 0.00005888333180337213, 0.3504531681537628, 0.9249814748764038 ], [ 0.35039427876472473, 0.9999411106109619, 0.9249814748764038 ], [ 0.6495468616485596, 0.6496057510375977, 0.9249814748764038 ], [ 0.3332744538784027, 0.3162135183811188, 0.7416852116584778 ], [ 0.3504531681537628, 0.35039427876472473, 0.07501852512359619 ], [ 0.6496057510375977, 0.00005888333180337213, 0.07501852512359619 ], [ 0.6667255759239197, 0.6837865114212036, 0.2583148181438446 ], [ 0.017060939222574234, 0.3332744538784027, 0.2583148181438446 ], [ 0.3162135183811188, 0.9829390645027161, 0.2583148181438446 ], [ 0.9999411106109619, 0.6495468616485596, 0.07501852512359619 ] ]
{ "a": 6.055349826812744, "b": 6.055349826812744, "c": 17.993507385253906, "alpha": 90, "beta": 90, "gamma": 120 }
148
VCl3
hard_negative
false
null
0
0
-1.523692
true
[ "halide", "metallic" ]
null
mp-28241
[ "Zr", "I" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
54
2
[ [ 0.96026211977005, 0.8601288795471191, 0.13154511153697968 ], [ 0.8998667597770691, 0.03973791003227234, 0.13154511153697968 ], [ 0.13987113535404205, 0.10013323277235031, 0.13154511153697968 ], [ 0.03973791003227234, 0.13987113535404205, 0.8684548735618591 ], [ 0.10013323277235031, 0.96026211977005, 0.8684548735618591 ], [ 0.8601288795471191, 0.8998667597770691, 0.8684548735618591 ], [ 0.6269287467002869, 0.19346219301223755, 0.4648784399032593 ], [ 0.5665334463119507, 0.37307125329971313, 0.4648784399032593 ], [ 0.8065378069877625, 0.4334665536880493, 0.4648784399032593 ], [ 0.7064045667648315, 0.47320446372032166, 0.20178821682929993 ], [ 0.7667998671531677, 0.29359543323516846, 0.20178821682929993 ], [ 0.526795506477356, 0.2332001030445099, 0.20178821682929993 ], [ 0.29359543323516846, 0.526795506477356, 0.7982117533683777 ], [ 0.2332001030445099, 0.7064045667648315, 0.7982117533683777 ], [ 0.47320446372032166, 0.7667998671531677, 0.7982117533683777 ], [ 0.37307125329971313, 0.8065378069877625, 0.5351215600967407 ], [ 0.4334665536880493, 0.6269287467002869, 0.5351215600967407 ], [ 0.19346219301223755, 0.5665334463119507, 0.5351215600967407 ], [ 0.9490188360214233, 0.8234145641326904, 0.6787708401679993 ], [ 0.17658543586730957, 0.1256043016910553, 0.6787708401679993 ], [ 0.8743957281112671, 0.05098114162683487, 0.6787708401679993 ], [ 0.05098114162683487, 0.17658543586730957, 0.32122913002967834 ], [ 0.8234145641326904, 0.8743957281112671, 0.32122913002967834 ], [ 0.1256043016910553, 0.9490188360214233, 0.32122913002967834 ], [ 0.1067633330821991, 0.36180463433265686, 0.6684153079986572 ], [ 0.25504130125045776, 0.8932366371154785, 0.6684153079986572 ], [ 0.6381953358650208, 0.7449586987495422, 0.6684153079986572 ], [ 0.8932366371154785, 0.6381953358650208, 0.3315846920013428 ], [ 0.7449586987495422, 0.1067633330821991, 0.3315846920013428 ], [ 0.36180463433265686, 0.25504130125045776, 0.3315846920013428 ], [ 0.6156855225563049, 0.15674789249897003, 0.012104193679988384 ], [ 0.8432521224021912, 0.4589376449584961, 0.012104193679988384 ], [ 0.5410623550415039, 0.38431447744369507, 0.012104193679988384 ], [ 0.7176477909088135, 0.509918749332428, 0.6545624732971191 ], [ 0.49008122086524963, 0.2077290266752243, 0.6545624732971191 ], [ 0.7922709584236145, 0.28235217928886414, 0.6545624732971191 ], [ 0.7734299898147583, 0.6951379776000977, 0.0017486499855294824 ], [ 0.9217079877853394, 0.2265699952840805, 0.0017486499855294824 ], [ 0.30486202239990234, 0.07829202711582184, 0.0017486499855294824 ], [ 0.5599033236503601, 0.9715287089347839, 0.6649180054664612 ], [ 0.41162535548210144, 0.4400966763496399, 0.6649180054664612 ], [ 0.02847130410373211, 0.5883746147155762, 0.6649180054664612 ], [ 0.28235217928886414, 0.49008122086524963, 0.34543752670288086 ], [ 0.509918749332428, 0.7922709584236145, 0.34543752670288086 ], [ 0.2077290266752243, 0.7176477909088135, 0.34543752670288086 ], [ 0.38431447744369507, 0.8432521224021912, 0.9878957867622375 ], [ 0.15674789249897003, 0.5410623550415039, 0.9878957867622375 ], [ 0.4589376449584961, 0.6156855225563049, 0.9878957867622375 ], [ 0.4400966763496399, 0.02847130410373211, 0.3350819945335388 ], [ 0.5883746147155762, 0.5599033236503601, 0.3350819945335388 ], [ 0.9715287089347839, 0.41162535548210144, 0.3350819945335388 ], [ 0.2265699952840805, 0.30486202239990234, 0.9982513785362244 ], [ 0.07829202711582184, 0.7734299898147583, 0.9982513785362244 ], [ 0.6951379776000977, 0.9217079877853394, 0.9982513785362244 ] ]
{ "a": 14.786399841308594, "b": 14.786399841308594, "c": 10.254291534423828, "alpha": 90, "beta": 90, "gamma": 120 }
148
ZrI2
hard_negative
false
null
0.0754
0.059022
-1.086331
false
[ "halide" ]
null
mp-2832
[ "Cr", "Se" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
30
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.32427704334259033 ], [ 0.6666666865348816, 0.3333333432674408, 0.009056293405592442 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.6576103568077087 ], [ 0.3333333432674408, 0.6666666865348816, 0.34238961338996887 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.9909437298774719 ], [ 0, 0, 0.6757229566574097 ], [ 0.34169045090675354, 0.9920653104782104, 0.25389963388442993 ], [ 0.00793471373617649, 0.3496251702308655, 0.25389963388442993 ], [ 0.6503748297691345, 0.6583095192909241, 0.25389963388442993 ], [ 0.32497620582580566, 0.34126803278923035, 0.07943370938301086 ], [ 0.6587319374084473, 0.9837081432342529, 0.07943370938301086 ], [ 0.016291843727231026, 0.6750237941741943, 0.07943370938301086 ], [ 0.008357129991054535, 0.32539862394332886, 0.5872329473495483 ], [ 0.6746013760566711, 0.6829584836959839, 0.5872329473495483 ], [ 0.3170414865016937, 0.9916428923606873, 0.5872329473495483 ], [ 0.9916428923606873, 0.6746013760566711, 0.41276705265045166 ], [ 0.32539862394332886, 0.3170414865016937, 0.41276705265045166 ], [ 0.6829584836959839, 0.008357129991054535, 0.41276705265045166 ], [ 0.6750237941741943, 0.6587319374084473, 0.9205663204193115 ], [ 0.34126803278923035, 0.016291843727231026, 0.9205663204193115 ], [ 0.9837081432342529, 0.32497620582580566, 0.9205663204193115 ], [ 0.6583095192909241, 0.00793471373617649, 0.7461003661155701 ], [ 0.9920653104782104, 0.6503748297691345, 0.7461003661155701 ], [ 0.3496251702308655, 0.34169045090675354, 0.7461003661155701 ] ]
{ "a": 6.334020614624023, "b": 6.334020614624023, "c": 17.655702590942383, "alpha": 90, "beta": 90, "gamma": 120 }
148
Cr2Se3
hard_negative
false
null
0
0
-0.810428
true
[ "metallic" ]
null
mp-28483
[ "Br", "W" ]
[ 74, 74, 74, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
21
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.9756449460983276, 0.33838772773742676, 0.2539927661418915 ], [ 0.6616122722625732, 0.6372572183609009, 0.2539927661418915 ], [ 0.3627428114414215, 0.02435508370399475, 0.2539927661418915 ], [ 0.691021740436554, 0.9949456453323364, 0.07934057712554932 ], [ 0.005054379813373089, 0.6960761547088623, 0.07934057712554932 ], [ 0.3039238750934601, 0.30897825956344604, 0.07934057712554932 ], [ 0.6423115730285645, 0.6717210412025452, 0.5873261094093323 ], [ 0.32827895879745483, 0.9705905318260193, 0.5873261094093323 ], [ 0.029409462586045265, 0.35768842697143555, 0.5873261094093323 ], [ 0.35768842697143555, 0.32827895879745483, 0.4126739203929901 ], [ 0.6717210412025452, 0.029409462586045265, 0.4126739203929901 ], [ 0.9705905318260193, 0.6423115730285645, 0.4126739203929901 ], [ 0.30897825956344604, 0.005054379813373089, 0.9206594228744507 ], [ 0.9949456453323364, 0.3039238750934601, 0.9206594228744507 ], [ 0.6960761547088623, 0.691021740436554, 0.9206594228744507 ], [ 0.02435508370399475, 0.6616122722625732, 0.7460072636604309 ], [ 0.33838772773742676, 0.3627428114414215, 0.7460072636604309 ], [ 0.6372572183609009, 0.9756449460983276, 0.7460072636604309 ] ]
{ "a": 6.560466289520264, "b": 6.560466289520264, "c": 17.896530151367188, "alpha": 90, "beta": 90, "gamma": 120 }
148
WBr6
general_inorganic
false
null
1.0699
0
-0.934511
false
[ "halide" ]
null
mp-28495
[ "Br", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 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 ]
54
2
[ [ 0.5593022108078003, 0.3750216066837311, 0.47418177127838135 ], [ 0.6249784231185913, 0.18428058922290802, 0.47418177127838135 ], [ 0.8157194256782532, 0.4406977891921997, 0.47418177127838135 ], [ 0.7740311622619629, 0.2916450500488281, 0.19248490035533905 ], [ 0.7083549499511719, 0.4823860824108124, 0.19248490035533905 ], [ 0.51761394739151, 0.2259688675403595, 0.19248490035533905 ], [ 0.2259688675403595, 0.7083549499511719, 0.8075150847434998 ], [ 0.2916450500488281, 0.51761394739151, 0.8075150847434998 ], [ 0.4823860824108124, 0.7740311622619629, 0.8075150847434998 ], [ 0.4406977891921997, 0.6249784231185913, 0.5258182287216187 ], [ 0.3750216066837311, 0.8157194256782532, 0.5258182287216187 ], [ 0.18428058922290802, 0.5593022108078003, 0.5258182287216187 ], [ 0.8926355242729187, 0.04168827086687088, 0.14084844291210175 ], [ 0.9583117365837097, 0.8509472608566284, 0.14084844291210175 ], [ 0.14905273914337158, 0.1073644682765007, 0.14084844291210175 ], [ 0.1073644682765007, 0.9583117365837097, 0.8591515421867371 ], [ 0.04168827086687088, 0.14905273914337158, 0.8591515421867371 ], [ 0.8509472608566284, 0.8926355242729187, 0.8591515421867371 ], [ 0.7169381380081177, 0.5115402936935425, 0.6569194197654724 ], [ 0.4884597063064575, 0.2053978592157364, 0.6569194197654724 ], [ 0.7946021556854248, 0.2830618619918823, 0.6569194197654724 ], [ 0.6163951754570007, 0.15512637794017792, 0.009747246280312538 ], [ 0.8448736071586609, 0.461268812417984, 0.009747246280312538 ], [ 0.5387312173843384, 0.38360482454299927, 0.009747246280312538 ], [ 0.023782696574926376, 0.5859987735748291, 0.6639163494110107 ], [ 0.56221604347229, 0.9762173295021057, 0.6639163494110107 ], [ 0.4140012264251709, 0.4377839267253876, 0.6639163494110107 ], [ 0.3095506429672241, 0.0806679055094719, 0.0027502933517098427 ], [ 0.7711172699928284, 0.6904493570327759, 0.0027502933517098427 ], [ 0.9193320870399475, 0.22888273000717163, 0.0027502933517098427 ], [ 0.38360482454299927, 0.8448736071586609, 0.9902527332305908 ], [ 0.15512637794017792, 0.5387312173843384, 0.9902527332305908 ], [ 0.461268812417984, 0.6163951754570007, 0.9902527332305908 ], [ 0.2830618619918823, 0.4884597063064575, 0.3430805802345276 ], [ 0.5115402936935425, 0.7946021556854248, 0.3430805802345276 ], [ 0.2053978592157364, 0.7169381380081177, 0.3430805802345276 ], [ 0.6904493570327759, 0.9193320870399475, 0.9972497224807739 ], [ 0.22888273000717163, 0.3095506429672241, 0.9972497224807739 ], [ 0.0806679055094719, 0.7711172699928284, 0.9972497224807739 ], [ 0.9762173295021057, 0.4140012264251709, 0.33608362078666687 ], [ 0.4377839267253876, 0.023782696574926376, 0.33608362078666687 ], [ 0.5859987735748291, 0.56221604347229, 0.33608362078666687 ], [ 0.05027148500084877, 0.17820695042610168, 0.3235860764980316 ], [ 0.8217930197715759, 0.8720645308494568, 0.3235860764980316 ], [ 0.1279354691505432, 0.9497284889221191, 0.3235860764980316 ], [ 0.9497284889221191, 0.8217930197715759, 0.676413893699646 ], [ 0.17820695042610168, 0.1279354691505432, 0.676413893699646 ], [ 0.8720645308494568, 0.05027148500084877, 0.676413893699646 ], [ 0.35711604356765747, 0.2526654303073883, 0.33058303594589233 ], [ 0.8955494165420532, 0.6428839564323425, 0.33058303594589233 ], [ 0.7473345994949341, 0.10445059835910797, 0.33058303594589233 ], [ 0.6428839564323425, 0.7473345994949341, 0.6694169640541077 ], [ 0.10445059835910797, 0.35711604356765747, 0.6694169640541077 ], [ 0.2526654303073883, 0.8955494165420532, 0.6694169640541077 ] ]
{ "a": 13.662839889526367, "b": 13.662839889526367, "c": 9.498968124389648, "alpha": 90, "beta": 90, "gamma": 120 }
148
ZrBr2
hard_negative
false
null
0
0.031905
-1.591171
true
[ "halide", "metallic" ]
null
mp-29487
[ "Cl", "Pd" ]
[ 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 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 ]
54
2
[ [ 0.8331992030143738, 0.933301568031311, 0.8467381596565247 ], [ 0.10010235756635666, 0.16680081188678741, 0.8467381596565247 ], [ 0.06669844686985016, 0.8998976349830627, 0.8467381596565247 ], [ 0.16680081188678741, 0.06669844686985016, 0.15326182544231415 ], [ 0.8998976349830627, 0.8331992030143738, 0.15326182544231415 ], [ 0.933301568031311, 0.10010235756635666, 0.15326182544231415 ], [ 0.499865859746933, 0.26663488149642944, 0.18007151782512665 ], [ 0.7667690515518188, 0.5001341700553894, 0.18007151782512665 ], [ 0.7333651185035706, 0.23323097825050354, 0.18007151782512665 ], [ 0.8334674835205078, 0.40003177523612976, 0.48659515380859375 ], [ 0.5665643215179443, 0.1665325164794922, 0.48659515380859375 ], [ 0.5999681949615479, 0.43343567848205566, 0.48659515380859375 ], [ 0.1665325164794922, 0.5999681949615479, 0.5134048461914062 ], [ 0.43343567848205566, 0.8334674835205078, 0.5134048461914062 ], [ 0.40003177523612976, 0.5665643215179443, 0.5134048461914062 ], [ 0.5001341700553894, 0.7333651185035706, 0.8199284672737122 ], [ 0.23323097825050354, 0.499865859746933, 0.8199284672737122 ], [ 0.26663488149642944, 0.7667690515518188, 0.8199284672737122 ], [ 0.40234190225601196, 0.10244187712669373, 0.3339325189590454 ], [ 0.7000999450683594, 0.597658097743988, 0.3339325189590454 ], [ 0.8975581526756287, 0.29990002512931824, 0.3339325189590454 ], [ 0.597658097743988, 0.8975581526756287, 0.6660674810409546 ], [ 0.29990002512931824, 0.40234190225601196, 0.6660674810409546 ], [ 0.10244187712669373, 0.7000999450683594, 0.6660674810409546 ], [ 0.8345713019371033, 0.9338007569313049, 0.3020280599594116 ], [ 0.06619921326637268, 0.9007704854011536, 0.3020280599594116 ], [ 0.09922949224710464, 0.16542871296405792, 0.3020280599594116 ], [ 0.16542871296405792, 0.06619921326637268, 0.6979719400405884 ], [ 0.9338007569313049, 0.09922949224710464, 0.6979719400405884 ], [ 0.9007704854011536, 0.8345713019371033, 0.6979719400405884 ], [ 0.06900856643915176, 0.4357752203941345, 0.6672658324241638 ], [ 0.36676663160324097, 0.9309914112091064, 0.6672658324241638 ], [ 0.5642247796058655, 0.633233368396759, 0.6672658324241638 ], [ 0.26432475447654724, 0.23089145123958588, 0.9994008541107178 ], [ 0.9665666818618774, 0.7356752157211304, 0.9994008541107178 ], [ 0.7691085338592529, 0.03343330696225166, 0.9994008541107178 ], [ 0.5012379884719849, 0.2671341300010681, 0.63536137342453 ], [ 0.7328658699989319, 0.23410384356975555, 0.63536137342453 ], [ 0.7658961415290833, 0.4987620413303375, 0.63536137342453 ], [ 0.8320953845977783, 0.3995325565338135, 0.03130526840686798 ], [ 0.6004674434661865, 0.43256282806396484, 0.03130526840686798 ], [ 0.5674371719360352, 0.16790463030338287, 0.03130526840686798 ], [ 0.7356752157211304, 0.7691085338592529, 0.0005991733050905168 ], [ 0.03343330696225166, 0.26432475447654724, 0.0005991733050905168 ], [ 0.23089145123958588, 0.9665666818618774, 0.0005991733050905168 ], [ 0.9309914112091064, 0.5642247796058655, 0.3327341675758362 ], [ 0.633233368396759, 0.06900856643915176, 0.3327341675758362 ], [ 0.4357752203941345, 0.36676663160324097, 0.3327341675758362 ], [ 0.16790463030338287, 0.6004674434661865, 0.9686947464942932 ], [ 0.3995325565338135, 0.5674371719360352, 0.9686947464942932 ], [ 0.43256282806396484, 0.8320953845977783, 0.9686947464942932 ], [ 0.4987620413303375, 0.7328658699989319, 0.3646385967731476 ], [ 0.2671341300010681, 0.7658961415290833, 0.3646385967731476 ], [ 0.23410384356975555, 0.5012379884719849, 0.3646385967731476 ] ]
{ "a": 13.14378547668457, "b": 13.14378547668457, "c": 8.910710334777832, "alpha": 90, "beta": 90, "gamma": 120 }
148
PdCl2
general_inorganic
false
null
1.5592
0
-0.586668
false
[ "halide" ]
null
mp-29639
[ "Pd", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
81
2
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{ "a": 11.949766159057617, "b": 11.949766159057617, "c": 11.280657768249512, "alpha": 90, "beta": 90, "gamma": 120 }
148
Te7Pd20
hard_negative
false
null
0
0
-0.280322
true
[ "metallic" ]
null
mp-30066
[ "Pd", "Sb" ]
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81
2
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{ "a": 11.82897663116455, "b": 11.82897663116455, "c": 11.102251052856445, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sb7Pd20
hard_negative
false
null
0
0
-0.434803
true
[ "metallic" ]
null
mp-30357
[ "Sr", "Ag" ]
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45
2
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{ "a": 9.987839698791504, "b": 9.987839698791504, "c": 18.65479278564453, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sr3Ag2
hard_negative
false
null
0
0.003261
-0.215496
true
[ "metallic" ]
null
mp-30421
[ "Sr", "Au" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
45
2
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{ "a": 9.639938354492188, "b": 9.639938354492188, "c": 18.624855041503906, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sr3Au2
hard_negative
false
null
0
0
-0.681545
true
[ "metallic" ]
null
mp-31134
[ "Cl", "Pt" ]
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144
2
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{ "a": 21.517263412475586, "b": 21.517263412475586, "c": 8.684122085571289, "alpha": 90, "beta": 90, "gamma": 120 }
148
PtCl3
general_inorganic
false
null
0.9465
0
-0.502917
false
[ "halide" ]
null
mp-510350
[ "N", "Sb" ]
[ 51, 51, 51, 51, 51, 51, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
60
2
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{ "a": 7.163138389587402, "b": 7.163138389587402, "c": 20.03168296813965, "alpha": 90, "beta": 90, "gamma": 120 }
148
SbN9
general_inorganic
false
null
2.8646
0.593084
0.593084
false
null
null
mp-540546
[ "Ni", "Er" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
45
2
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{ "a": 8.425236701965332, "b": 8.425236701965332, "c": 15.53776741027832, "alpha": 90, "beta": 90, "gamma": 120 }
148
Er3Ni2
hard_negative
false
null
0
0.012652
-0.382963
true
[ "metallic" ]
null
mp-555569
[ "S", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
30
2
[ [ 0, 0, 0.32193097472190857 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.011402353644371033 ], [ 0.6666666865348816, 0.3333333432674408, 0.6552643179893494 ], [ 1, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.34473568201065063 ], [ 0.3333333432674408, 0.6666666865348816, 0.9885976314544678 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0, 0, 0.678068995475769 ], [ 0.3230747580528259, 0.9777125716209412, 0.07792942225933075 ], [ 0.012028846889734268, 0.6564080715179443, 0.25540390610694885 ], [ 0.6546378135681152, 0.6769252419471741, 0.07792942225933075 ], [ 0.34359192848205566, 0.35562077164649963, 0.25540390610694885 ], [ 0.6443792581558228, 0.9879711270332336, 0.25540390610694885 ], [ 0.022287430241703987, 0.34536218643188477, 0.07792942225933075 ], [ 0.9897414445877075, 0.31104591488838196, 0.41126275062561035 ], [ 0.6786954998970032, 0.9897414445877075, 0.5887372493743896 ], [ 0.3213045001029968, 0.010258583351969719, 0.41126275062561035 ], [ 0.010258583351969719, 0.6889541149139404, 0.5887372493743896 ], [ 0.31104591488838196, 0.3213045001029968, 0.5887372493743896 ], [ 0.6889541149139404, 0.6786954998970032, 0.41126275062561035 ], [ 0.6564080715179443, 0.6443792581558228, 0.7445960640907288 ], [ 0.34536218643188477, 0.3230747580528259, 0.9220705628395081 ], [ 0.9879711270332336, 0.34359192848205566, 0.7445960640907288 ], [ 0.6769252419471741, 0.022287430241703987, 0.9220705628395081 ], [ 0.9777125716209412, 0.6546378135681152, 0.9220705628395081 ], [ 0.35562077164649963, 0.012028846889734268, 0.7445960640907288 ] ]
{ "a": 6.016104698181152, "b": 6.016104698181152, "c": 16.902860641479492, "alpha": 90, "beta": 90, "gamma": 120 }
148
Cr2S3
hard_negative
false
null
0
0
-0.993378
true
[ "sulfide", "metallic" ]
null
mp-559389
[ "O", "Si" ]
[ 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 ]
54
2
[ [ 0.37827399373054504, 0.3709090054035187, 0.11813200265169144 ], [ 0.9926350116729736, 0.6217259764671326, 0.11813200265169144 ], [ 0.674031674861908, 0.7116073369979858, 0.21520133316516876 ], [ 0.6290910243988037, 0.00736499996855855, 0.11813200265169144 ], [ 0.03757566586136818, 0.32596832513809204, 0.21520133316516876 ], [ 0.28839266300201416, 0.9624243378639221, 0.21520133316516876 ], [ 0.04494066536426544, 0.7042423486709595, 0.45146533846855164 ], [ 0.6593016386032104, 0.9550593495368958, 0.45146533846855164 ], [ 0.34069833159446716, 0.04494066536426544, 0.5485346913337708 ], [ 0.2957576811313629, 0.34069833159446716, 0.45146533846855164 ], [ 0.7042423486709595, 0.6593016386032104, 0.5485346913337708 ], [ 0.9550593495368958, 0.2957576811313629, 0.5485346913337708 ], [ 0.7116073369979858, 0.03757566586136818, 0.7847986817359924 ], [ 0.32596832513809204, 0.28839266300201416, 0.7847986817359924 ], [ 0.00736499996855855, 0.37827399373054504, 0.8818680047988892 ], [ 0.9624243378639221, 0.674031674861908, 0.7847986817359924 ], [ 0.3709090054035187, 0.9926350116729736, 0.8818680047988892 ], [ 0.6217259764671326, 0.6290910243988037, 0.8818680047988892 ], [ 0.17460699379444122, 0.347553014755249, 0.09961900115013123 ], [ 0.1729460060596466, 0.82539302110672, 0.09961900115013123 ], [ 0.493720680475235, 0.5079403519630432, 0.23371432721614838 ], [ 0.3333333432674408, 0.1666666716337204, 0.1666666716337204 ], [ 0.014219666831195354, 0.5062793493270874, 0.23371432721614838 ], [ 0.8333333134651184, 0.6666666865348816, 0.1666666716337204 ], [ 0.652446985244751, 0.8270540237426758, 0.09961900115013123 ], [ 0, 0.5, 0 ], [ 0.4920596778392792, 0.9857803583145142, 0.23371432721614838 ], [ 0.5, 0, 0 ], [ 0.1666666716337204, 0.8333333134651184, 0.8333333134651184 ], [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.8412736654281616, 0.6808863282203674, 0.432952344417572 ], [ 0.8396126627922058, 0.15872633457183838, 0.432952344417572 ], [ 0.1603873372077942, 0.8412736654281616, 0.567047655582428 ], [ 0, 0.5, 0.5 ], [ 0.6808863282203674, 0.8396126627922058, 0.567047655582428 ], [ 0.5, 0, 0.5 ], [ 0.31911367177963257, 0.1603873372077942, 0.432952344417572 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.15872633457183838, 0.31911367177963257, 0.567047655582428 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.8333333134651184, 0.1666666716337204, 0.1666666716337204 ], [ 0.8333333134651184, 0.1666666716337204, 0.6666666865348816 ], [ 0.5079403519630432, 0.014219666831195354, 0.7662856578826904 ], [ 0.5062793493270874, 0.4920596778392792, 0.7662856578826904 ], [ 0.8270540237426758, 0.17460699379444122, 0.9003810286521912 ], [ 0.6666666865348816, 0.8333333134651184, 0.8333333134651184 ], [ 0.347553014755249, 0.1729460060596466, 0.9003810286521912 ], [ 0.1666666716337204, 0.3333333432674408, 0.8333333134651184 ], [ 0.9857803583145142, 0.493720680475235, 0.7662856578826904 ], [ 0.3333333432674408, 0.1666666716337204, 0.6666666865348816 ], [ 0.82539302110672, 0.652446985244751, 0.9003810286521912 ], [ 0.8333333134651184, 0.6666666865348816, 0.6666666865348816 ], [ 0.5, 0.5, 0.5 ], [ 0.5, 0.5, 0 ] ]
{ "a": 8.396013259887695, "b": 8.396013259887695, "c": 10.824836730957031, "alpha": 90, "beta": 90, "gamma": 120 }
148
SiO2
general_inorganic
false
null
4.3826
0.257708
-3.015124
false
[ "oxide", "silicate" ]
null
mp-567504
[ "Cl", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.00013607666187454015 ], [ 0.3333333432674408, 0.6666666865348816, 0.3331972658634186 ], [ 0, 0, 0.333469420671463 ], [ 0, 0, 0.6665306091308594 ], [ 0.6666666865348816, 0.3333333432674408, 0.6668027639389038 ], [ 0.6666666865348816, 0.3333333432674408, 0.9998639225959778 ], [ 0.6443183422088623, 0.6440197825431824, 0.07467386871576309 ], [ 0.6669651865959167, 0.9776516556739807, 0.2586594521999359 ], [ 0.9997014403343201, 0.3556816577911377, 0.07467386871576309 ], [ 0.3106864392757416, 0.33303478360176086, 0.2586594521999359 ], [ 0.02234833315014839, 0.689313530921936, 0.2586594521999359 ], [ 0.3559802174568176, 0.0002985466562677175, 0.07467386871576309 ], [ 0.3109849989414215, 0.9773530960083008, 0.4080072045326233 ], [ 0.33363187313079834, 0.3109849989414215, 0.5919927954673767 ], [ 0.6663681268692017, 0.6890149712562561, 0.4080072045326233 ], [ 0.9773530960083008, 0.6663681268692017, 0.5919927954673767 ], [ 0.6890149712562561, 0.02264687977731228, 0.5919927954673767 ], [ 0.02264687977731228, 0.33363187313079834, 0.4080072045326233 ], [ 0.9776516556739807, 0.3106864392757416, 0.7413405179977417 ], [ 0.0002985466562677175, 0.6443183422088623, 0.9253261089324951 ], [ 0.33303478360176086, 0.02234833315014839, 0.7413405179977417 ], [ 0.6440197825431824, 0.9997014403343201, 0.9253261089324951 ], [ 0.3556816577911377, 0.3559802174568176, 0.9253261089324951 ], [ 0.689313530921936, 0.6669651865959167, 0.7413405179977417 ] ]
{ "a": 5.996109962463379, "b": 5.996109962463379, "c": 17.885210037231445, "alpha": 90, "beta": 90, "gamma": 120 }
148
CrCl3
general_inorganic
false
null
1.5182
0
-1.425545
false
[ "halide" ]
null
mp-567653
[ "Ti", "Ni" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
42
2
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{ "a": 11.160643577575684, "b": 11.160643577575684, "c": 5.012522220611572, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ti3Ni4
hard_negative
false
null
0
0.007697
-0.412998
true
[ "metallic" ]
null
mp-567950
[ "Ni", "U" ]
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162
2
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{ "a": 11.706624031066895, "b": 11.706624031066895, "c": 20.529373168945312, "alpha": 90, "beta": 90, "gamma": 120 }
148
U11Ni16
hard_negative
false
null
0
0
-0.250924
true
[ "metallic" ]
null
mp-570734
[ "Pr", "Pt" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
42
2
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{ "a": 13.786128997802734, "b": 13.786128997802734, "c": 5.820700645446777, "alpha": 90, "beta": 90, "gamma": 120 }
148
Pr3Pt4
hard_negative
false
null
0
0.018972
-1.048035
true
[ "metallic" ]
null
mp-571065
[ "Ti", "Br" ]
[ 22, 22, 22, 22, 22, 22, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.33325129747390747 ], [ 0.3333333432674408, 0.6666666865348816, 0.00008202666504075751 ], [ 0, 0, 0.6665846109390259 ], [ 0, 0, 0.33341535925865173 ], [ 0.6666666865348816, 0.3333333432674408, 0.9999179840087891 ], [ 0.6666666865348816, 0.3333333432674408, 0.6667487025260925 ], [ 0.6670534014701843, 0.6885449886322021, 0.256788969039917 ], [ 0.35521167516708374, 0.3548249304294586, 0.0765443742275238 ], [ 0.9996132254600525, 0.6447883248329163, 0.0765443742275238 ], [ 0.021491583436727524, 0.3329465985298157, 0.256788969039917 ], [ 0.6451750993728638, 0.0003867466584779322, 0.0765443742275238 ], [ 0.31145501136779785, 0.9785084128379822, 0.256788969039917 ], [ 0.3337200880050659, 0.021878330036997795, 0.5901222825050354 ], [ 0.021878330036997795, 0.6881582736968994, 0.4098777174949646 ], [ 0.6662799119949341, 0.9781216979026794, 0.4098777174949646 ], [ 0.6881582736968994, 0.6662799119949341, 0.5901222825050354 ], [ 0.311841756105423, 0.3337200880050659, 0.4098777174949646 ], [ 0.9781216979026794, 0.311841756105423, 0.5901222825050354 ], [ 0.0003867466584779322, 0.35521167516708374, 0.9234555959701538 ], [ 0.6885449886322021, 0.021491583436727524, 0.743211030960083 ], [ 0.3329465985298157, 0.31145501136779785, 0.743211030960083 ], [ 0.3548249304294586, 0.9996132254600525, 0.9234555959701538 ], [ 0.9785084128379822, 0.6670534014701843, 0.743211030960083 ], [ 0.6447883248329163, 0.6451750993728638, 0.9234555959701538 ] ]
{ "a": 6.54763126373291, "b": 6.54763126373291, "c": 19.39768409729004, "alpha": 90, "beta": 90, "gamma": 120 }
148
TiBr3
hard_negative
false
null
0
0.004857
-1.620029
true
[ "halide", "metallic" ]
null
mp-571442
[ "Y", "I" ]
[ 39, 39, 39, 39, 39, 39, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
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{ "a": 7.619094371795654, "b": 7.619094371795654, "c": 21.628719329833984, "alpha": 90, "beta": 90, "gamma": 120 }
148
YI3
general_inorganic
false
null
3.0417
0
-1.710966
false
[ "halide" ]
null
mp-571518
[ "Cl", "W" ]
[ 74, 74, 74, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
21
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.662564754486084, 0.0307284127920866, 0.2555347681045532 ], [ 0.004101930186152458, 0.30260491371154785, 0.07779856771230698 ], [ 0.9692716002464294, 0.6318362951278687, 0.2555347681045532 ], [ 0.36816367506980896, 0.3374352753162384, 0.2555347681045532 ], [ 0.6973950862884521, 0.7014970183372498, 0.07779856771230698 ], [ 0.29850298166275024, 0.9958980679512024, 0.07779856771230698 ], [ 0.3292314112186432, 0.36406174302101135, 0.5888680815696716 ], [ 0.6707686185836792, 0.6359382271766663, 0.411131888628006 ], [ 0.6359382271766663, 0.9651696681976318, 0.5888680815696716 ], [ 0.03483034297823906, 0.6707686185836792, 0.5888680815696716 ], [ 0.36406174302101135, 0.03483034297823906, 0.411131888628006 ], [ 0.9651696681976318, 0.3292314112186432, 0.411131888628006 ], [ 0.9958980679512024, 0.6973950862884521, 0.9222014546394348 ], [ 0.3374352753162384, 0.9692716002464294, 0.7444652318954468 ], [ 0.30260491371154785, 0.29850298166275024, 0.9222014546394348 ], [ 0.7014970183372498, 0.004101930186152458, 0.9222014546394348 ], [ 0.0307284127920866, 0.36816367506980896, 0.7444652318954468 ], [ 0.6318362951278687, 0.662564754486084, 0.7444652318954468 ] ]
{ "a": 6.235553741455078, "b": 6.235553741455078, "c": 17.010969161987305, "alpha": 90, "beta": 90, "gamma": 120 }
148
WCl6
general_inorganic
false
null
1.9169
0
-0.946382
false
[ "halide" ]
null
mp-571537
[ "Cl", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 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 ]
54
2
[ [ 0.112527996301651, 0.15462200343608856, 0.8555259704589844 ], [ 0.15462200343608856, 0.042093999683856964, 0.14447399973869324 ], [ 0.8453779816627502, 0.9579060077667236, 0.8555259704589844 ], [ 0.042093999683856964, 0.8874719738960266, 0.8555259704589844 ], [ 0.9579060077667236, 0.112527996301651, 0.14447399973869324 ], [ 0.8874719738960266, 0.8453779816627502, 0.14447399973869324 ], [ 0.7791946530342102, 0.48795533180236816, 0.18885932862758636 ], [ 0.8212886452674866, 0.37542733550071716, 0.47780734300613403 ], [ 0.5120446681976318, 0.29123932123184204, 0.18885932862758636 ], [ 0.708760678768158, 0.2208053320646286, 0.18885932862758636 ], [ 0.6245726943016052, 0.4458613395690918, 0.47780734300613403 ], [ 0.5541386604309082, 0.17871133983135223, 0.47780734300613403 ], [ 0.4458613395690918, 0.8212886452674866, 0.522192656993866 ], [ 0.48795533180236816, 0.708760678768158, 0.8111406564712524 ], [ 0.17871133983135223, 0.6245726943016052, 0.522192656993866 ], [ 0.37542733550071716, 0.5541386604309082, 0.522192656993866 ], [ 0.29123932123184204, 0.7791946530342102, 0.8111406564712524 ], [ 0.2208053320646286, 0.5120446681976318, 0.8111406564712524 ], [ 0.8730769753456116, 0.8250300288200378, 0.6771330237388611 ], [ 0.10705800354480743, 0.7490580081939697, 0.6706119775772095 ], [ 0.8929420113563538, 0.2509419918060303, 0.32938799262046814 ], [ 0.7490580081939697, 0.6420000195503235, 0.32938799262046814 ], [ 0.2509419918060303, 0.3580000102519989, 0.6706119775772095 ], [ 0.3580000102519989, 0.10705800354480743, 0.32938799262046814 ], [ 0.17497000098228455, 0.04804699867963791, 0.6771330237388611 ], [ 0.12692299485206604, 0.17497000098228455, 0.3228670060634613 ], [ 0.04804699867963791, 0.8730769753456116, 0.3228670060634613 ], [ 0.9519529938697815, 0.12692299485206604, 0.6771330237388611 ], [ 0.8250300288200378, 0.9519529938697815, 0.3228670060634613 ], [ 0.6420000195503235, 0.8929420113563538, 0.6706119775772095 ], [ 0.5397436618804932, 0.15836332738399506, 0.010466333478689194 ], [ 0.7737246751785278, 0.08239133656024933, 0.003945333417505026 ], [ 0.5596086382865906, 0.5842753052711487, 0.6627213358879089 ], [ 0.41572466492652893, 0.9753333330154419, 0.6627213358879089 ], [ 0.9176086783409119, 0.6913333535194397, 0.003945333417505026 ], [ 0.024666666984558105, 0.44039133191108704, 0.6627213358879089 ], [ 0.8416366577148438, 0.3813803195953369, 0.010466333478689194 ], [ 0.7935896515846252, 0.5083033442497253, 0.6562003493309021 ], [ 0.7147136926651001, 0.20641033351421356, 0.6562003493309021 ], [ 0.6186196804046631, 0.46025633811950684, 0.010466333478689194 ], [ 0.49169665575027466, 0.2852863371372223, 0.6562003493309021 ], [ 0.3086666762828827, 0.22627533972263336, 0.003945333417505026 ], [ 0.20641033351421356, 0.49169665575027466, 0.3437996804714203 ], [ 0.44039133191108704, 0.41572466492652893, 0.33727866411209106 ], [ 0.22627533972263336, 0.9176086783409119, 0.9960546493530273 ], [ 0.08239133656024933, 0.3086666762828827, 0.9960546493530273 ], [ 0.5842753052711487, 0.024666666984558105, 0.33727866411209106 ], [ 0.6913333535194397, 0.7737246751785278, 0.9960546493530273 ], [ 0.5083033442497253, 0.7147136926651001, 0.3437996804714203 ], [ 0.46025633811950684, 0.8416366577148438, 0.9895336627960205 ], [ 0.3813803195953369, 0.5397436618804932, 0.9895336627960205 ], [ 0.2852863371372223, 0.7935896515846252, 0.3437996804714203 ], [ 0.15836332738399506, 0.6186196804046631, 0.9895336627960205 ], [ 0.9753333330154419, 0.5596086382865906, 0.33727866411209106 ] ]
{ "a": 13.213890075683594, "b": 13.213890075683594, "c": 9.001797676086426, "alpha": 90, "beta": 90, "gamma": 120 }
148
ZrCl2
hard_negative
false
null
0
0.073823
-1.804783
true
[ "halide", "metallic" ]
null
mp-614777
[ "F", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
24
2
[ [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 1, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3665330410003662, 0.3530920445919037, 0.2526122033596039 ], [ 0.6469079852104187, 0.013440989889204502, 0.2526122033596039 ], [ 0.9865590333938599, 0.6334669589996338, 0.2526122033596039 ], [ 0.3001336455345154, 0.9802412986755371, 0.08072113245725632 ], [ 0.01975870691239834, 0.31989234685897827, 0.08072113245725632 ], [ 0.6801076531410217, 0.6998663544654846, 0.08072113245725632 ], [ 0.033199697732925415, 0.6864253878593445, 0.5859455466270447 ], [ 0.3135746121406555, 0.34677430987358093, 0.5859455466270447 ], [ 0.6532256603240967, 0.966800332069397, 0.5859455466270447 ], [ 0.966800332069397, 0.3135746121406555, 0.4140544533729553 ], [ 0.6864253878593445, 0.6532256603240967, 0.4140544533729553 ], [ 0.34677430987358093, 0.033199697732925415, 0.4140544533729553 ], [ 0.6998663544654846, 0.01975870691239834, 0.9192788600921631 ], [ 0.9802412986755371, 0.6801076531410217, 0.9192788600921631 ], [ 0.31989234685897827, 0.3001336455345154, 0.9192788600921631 ], [ 0.6334669589996338, 0.6469079852104187, 0.7473878264427185 ], [ 0.3530920445919037, 0.9865590333938599, 0.7473878264427185 ], [ 0.013440989889204502, 0.3665330410003662, 0.7473878264427185 ] ]
{ "a": 4.753229141235352, "b": 4.753229141235352, "c": 12.965245246887207, "alpha": 90, "beta": 90, "gamma": 120 }
148
NiF3
hard_negative
false
null
0
0
-1.918662
true
[ "halide", "metallic" ]
null
mp-669546
[ "Al", "Pd" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
78
2
[ [ 0.8465384840965271, 0.4443568289279938, 0.49965277314186096 ], [ 0.5844724178314209, 0.5703723430633545, 0.16814617812633514 ], [ 0.6525666117668152, 0.7488609552383423, 0.5014795064926147 ], [ 0.0821942612528801, 0.7629609704017639, 0.16518715023994446 ], [ 0.01410006359219551, 0.5844724178314209, 0.8318538069725037 ], [ 0.22230982780456543, 0.7355149984359741, 0.8329861164093018 ], [ 0.7355149984359741, 0.5132051706314087, 0.16701388359069824 ], [ 0.9037056565284729, 0.6525666117668152, 0.49852049350738525 ], [ 0.4443568289279938, 0.5978183150291443, 0.5003471970558167 ], [ 0.7629609704017639, 0.6807667016983032, 0.8348128795623779 ], [ 0.9311516880989075, 0.8201282024383545, 0.16631944477558136 ], [ 0, 0, 0.5 ], [ 0.8201282024383545, 0.888976514339447, 0.8336805701255798 ], [ 0.5132051706314087, 0.7776901721954346, 0.8329861164093018 ], [ 0.2511390745639801, 0.9037056565284729, 0.5014795064926147 ], [ 0.3192332684993744, 0.0821942612528801, 0.8348128795623779 ], [ 0.7488609552383423, 0.09629432111978531, 0.49852049350738525 ], [ 0.6807667016983032, 0.9178057312965393, 0.16518715023994446 ], [ 0.888976514339447, 0.06884832680225372, 0.16631944477558136 ], [ 0.4021816551685333, 0.8465384840965271, 0.5003471970558167 ], [ 0.5703723430633545, 0.9858999252319336, 0.8318538069725037 ], [ 0.11102350056171417, 0.9311516880989075, 0.8336805701255798 ], [ 0.4296276569366455, 0.01410006359219551, 0.16814617812633514 ], [ 0.5978183150291443, 0.1534615010023117, 0.49965277314186096 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.4867948293685913, 0.22230982780456543, 0.16701388359069824 ], [ 0.1798718273639679, 0.11102350056171417, 0.16631944477558136 ], [ 0.9178057312965393, 0.2370390146970749, 0.8348128795623779 ], [ 0.9858999252319336, 0.4155275821685791, 0.16814617812633514 ], [ 0.4155275821685791, 0.4296276569366455, 0.8318538069725037 ], [ 0.3474333882331848, 0.2511390745639801, 0.49852049350738525 ], [ 0.5556431412696838, 0.4021816551685333, 0.49965277314186096 ], [ 0.06884832680225372, 0.1798718273639679, 0.8336805701255798 ], [ 0.2370390146970749, 0.3192332684993744, 0.16518715023994446 ], [ 0.7776901721954346, 0.2644850015640259, 0.16701388359069824 ], [ 0.09629432111978531, 0.3474333882331848, 0.5014795064926147 ], [ 0.2644850015640259, 0.4867948293685913, 0.8329861164093018 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.1534615010023117, 0.5556431412696838, 0.5003471970558167 ], [ 0.93190598487854, 0.8216265439987183, 0.6649280190467834 ], [ 0.7347607016563416, 0.5117068290710449, 0.668405294418335 ], [ 0.6534595489501953, 0.7500651478767395, 0.0017381899524480104 ], [ 0.9033944010734558, 0.6534595489501953, 0.9982618093490601 ], [ 0.7632722854614258, 0.6798738241195679, 0.33507153391838074 ], [ 0.013207136653363705, 0.5832682251930237, 0.33159515261650085 ], [ 0.8216265439987183, 0.8897204995155334, 0.33507195115089417 ], [ 0.44361281394958496, 0.5985726714134216, 0.0017386300023645163 ], [ 0.5832682251930237, 0.5700610876083374, 0.6684048771858215 ], [ 0.08339846134185791, 0.7632722854614258, 0.6649284958839417 ], [ 0.22305385768413544, 0.7347607016563416, 0.33159470558166504 ], [ 0, 0, 0 ], [ 0.8450401425361633, 0.44361281394958496, 0.9982613921165466 ], [ 0.5985726714134216, 0.15495984256267548, 0.9982613921165466 ], [ 0.40142732858657837, 0.8450401425361633, 0.0017386300023645163 ], [ 0.3201262056827545, 0.08339846134185791, 0.33507153391838074 ], [ 0.5700610876083374, 0.9867928624153137, 0.33159515261650085 ], [ 0.429938942193985, 0.013207136653363705, 0.6684048771858215 ], [ 0.6798738241195679, 0.9166015386581421, 0.6649284958839417 ], [ 0.4882931709289551, 0.22305385768413544, 0.668405294418335 ], [ 0.11027947813272476, 0.93190598487854, 0.33507195115089417 ], [ 0.2499348670244217, 0.9033944010734558, 0.0017381899524480104 ], [ 0.7500651478767395, 0.09660559892654419, 0.9982618093490601 ], [ 0.8897204995155334, 0.06809400767087936, 0.6649280190467834 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.5117068290710449, 0.7769461274147034, 0.33159470558166504 ], [ 0.26523932814598083, 0.4882931709289551, 0.33159470558166504 ], [ 0.06809400767087936, 0.17837348580360413, 0.33507195115089417 ], [ 0.9867928624153137, 0.4167318046092987, 0.6684048771858215 ], [ 0.2367277294397354, 0.3201262056827545, 0.6649284958839417 ], [ 0.09660559892654419, 0.3465404808521271, 0.0017381899524480104 ], [ 0.3465404808521271, 0.2499348670244217, 0.9982618093490601 ], [ 0.15495984256267548, 0.556387186050415, 0.0017386300023645163 ], [ 0.7769461274147034, 0.26523932814598083, 0.668405294418335 ], [ 0.9166015386581421, 0.2367277294397354, 0.33507153391838074 ], [ 0.4167318046092987, 0.429938942193985, 0.33159515261650085 ], [ 0.556387186050415, 0.40142732858657837, 0.9982613921165466 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.17837348580360413, 0.11027947813272476, 0.6649280190467834 ] ]
{ "a": 15.634984970092773, "b": 15.634984970092773, "c": 5.281309127807617, "alpha": 90, "beta": 90, "gamma": 120 }
148
AlPd
hard_negative
false
null
0
0.007943
-0.927659
true
[ "metallic" ]
null
mp-685068
[ "Br", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35 ]
24
2
[ [ 0, 0, 0.16676212847232819 ], [ 0.6666666865348816, 0.3333333432674408, 0.16657119989395142 ], [ 0.6666666865348816, 0.3333333432674408, 0.5000954866409302 ], [ 0.3333333432674408, 0.6666666865348816, 0.4999045431613922 ], [ 0.3333333432674408, 0.6666666865348816, 0.8334288001060486 ], [ 0, 0, 0.833237886428833 ], [ 0.3333173096179962, 0.02217617630958557, 0.08675487339496613 ], [ 0.6888588666915894, 0.6666826605796814, 0.08675487339496613 ], [ 0.9778238534927368, 0.31114113330841064, 0.08675487339496613 ], [ 0.6888428330421448, 0.022192198783159256, 0.24657845497131348 ], [ 0.9778078198432922, 0.666650652885437, 0.24657845497131348 ], [ 0.333349347114563, 0.3111571669578552, 0.24657845497131348 ], [ 0.9999839663505554, 0.35550951957702637, 0.4200882017612457 ], [ 0.35552552342414856, 0.000016022408090066165, 0.4200882017612457 ], [ 0.6444904804229736, 0.644474446773529, 0.4200882017612457 ], [ 0.35550951957702637, 0.35552552342414856, 0.5799117684364319 ], [ 0.644474446773529, 0.9999839663505554, 0.5799117684364319 ], [ 0.000016022408090066165, 0.6444904804229736, 0.5799117684364319 ], [ 0.666650652885437, 0.6888428330421448, 0.7534215450286865 ], [ 0.022192198783159256, 0.333349347114563, 0.7534215450286865 ], [ 0.3111571669578552, 0.9778078198432922, 0.7534215450286865 ], [ 0.02217617630958557, 0.6888588666915894, 0.9132451415061951 ], [ 0.31114113330841064, 0.3333173096179962, 0.9132451415061951 ], [ 0.6666826605796814, 0.9778238534927368, 0.9132451415061951 ] ]
{ "a": 6.996065139770508, "b": 6.996065139770508, "c": 19.628517150878906, "alpha": 90, "beta": 90, "gamma": 120 }
148
YbBr3
hard_negative
false
null
0
0
-2.146652
true
[ "halide", "metallic" ]
null
mp-685155
[ "Cl", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.3333236575126648 ], [ 0.3333333432674408, 0.6666666865348816, 0.000009666666301200166 ], [ 0, 0, 0.6666569709777832 ], [ 0, 0, 0.3333429992198944 ], [ 0.6666666865348816, 0.3333333432674408, 0.9999903440475464 ], [ 0.6666666865348816, 0.3333333432674408, 0.6666763424873352 ], [ 0.005729333497583866, 0.33315467834472656, 0.2558116614818573 ], [ 0.3392413258552551, 0.3390626609325409, 0.0775216668844223 ], [ 0.6668453216552734, 0.6725746393203735, 0.2558116614818573 ], [ 0.9998213052749634, 0.6607586741447449, 0.0775216668844223 ], [ 0.3274253308773041, 0.9942706823348999, 0.2558116614818573 ], [ 0.6609373092651367, 0.0001786666689440608, 0.0775216668844223 ], [ 0.6723960041999817, 0.666487991809845, 0.5891450047492981 ], [ 0.0059079998172819614, 0.6723960041999817, 0.4108549952507019 ], [ 0.33351200819015503, 0.0059079998172819614, 0.5891450047492981 ], [ 0.666487991809845, 0.9940919876098633, 0.4108549952507019 ], [ 0.9940919876098633, 0.3276039958000183, 0.5891450047492981 ], [ 0.3276039958000183, 0.33351200819015503, 0.4108549952507019 ], [ 0.3390626609325409, 0.9998213052749634, 0.9224783182144165 ], [ 0.6725746393203735, 0.005729333497583866, 0.7441883087158203 ], [ 0.0001786666689440608, 0.3392413258552551, 0.9224783182144165 ], [ 0.33315467834472656, 0.3274253308773041, 0.7441883087158203 ], [ 0.6607586741447449, 0.6609373092651367, 0.9224783182144165 ], [ 0.9942706823348999, 0.6668453216552734, 0.7441883087158203 ] ]
{ "a": 6.263116359710693, "b": 6.263116359710693, "c": 19.611785888671875, "alpha": 90, "beta": 90, "gamma": 120 }
148
ZrCl3
hard_negative
false
null
0
0.071072
-1.889159
true
[ "halide", "metallic" ]
null
mp-705414
[ "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, 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, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
81
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.08170066773891449, 0.4699893295764923, 0.3316253423690796 ], [ 0.5300106406211853, 0.611711323261261, 0.3316253423690796 ], [ 0.7731073498725891, 0.8178696632385254, 0.1608116626739502 ], [ 0.8935593366622925, 0.515463650226593, 0.1725216656923294 ], [ 0.2783780097961426, 0.4150339961051941, 0.0017079999670386314 ], [ 0.1821303367614746, 0.9552376866340637, 0.1608116626739502 ], [ 0.388288676738739, 0.9182993173599243, 0.3316253423690796 ], [ 0.6219043135643005, 0.10644066333770752, 0.1725216656923294 ], [ 0.1366560012102127, 0.7216219902038574, 0.0017079999670386314 ], [ 0.04476233199238777, 0.22689266502857208, 0.1608116626739502 ], [ 0.5849660038948059, 0.8633440136909485, 0.0017079999670386314 ], [ 0.4845363199710846, 0.3780956566333771, 0.1725216656923294 ], [ 1, 0, 0.5 ], [ 0.7483673095703125, 0.8033226728439331, 0.664958655834198 ], [ 0.1966773271560669, 0.9450446963310242, 0.664958655834198 ], [ 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0.2321079969406128, 0.422230988740921 ], [ 0.2321079969406128, 0.18109600245952606, 0.5777689814567566 ], [ 0.4669800102710724, 0.3844450116157532, 0.4205850064754486 ], [ 0.9174649715423584, 0.53302001953125, 0.4205850064754486 ], [ 0.6666666865348816, 0.3333333432674408, 0.5896703600883484 ], [ 0.7492016553878784, 0.8003133535385132, 0.9127483367919922 ], [ 0.6666666865348816, 0.3333333432674408, 0.0769963338971138 ], [ 0.199686661362648, 0.94888836145401, 0.9127483367919922 ], [ 0.4345586597919464, 0.15223732590675354, 0.7555643320083618 ], [ 0.6156546473503113, 0.10122533142566681, 0.9111023545265198 ], [ 0.8477626442909241, 0.28232133388519287, 0.7555643320083618 ], [ 0.05111166834831238, 0.2507983446121216, 0.9127483367919922 ], [ 0.2822216749191284, 0.41586834192276, 0.7539183497428894 ], [ 0.48557066917419434, 0.38434532284736633, 0.9111023545265198 ], [ 0.7176786661148071, 0.5654413104057312, 0.7555643320083618 ], [ 0.8987746834754944, 0.5144293308258057, 0.9111023545265198 ], [ 0.1336466670036316, 0.7177783250808716, 0.7539183497428894 ], [ 0.58413165807724, 0.8663533329963684, 0.7539183497428894 ] ]
{ "a": 8.112077713012695, "b": 8.112077713012695, "c": 15.181854248046875, "alpha": 90, "beta": 90, "gamma": 120 }
148
Fe13O14
hard_negative
false
null
0
0.071216
-1.452076
true
[ "oxide", "metallic" ]
null
mp-7273
[ "Rh", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 45, 45, 45, 45, 45, 45, 45, 45, 45 ]
33
2
[ [ 0, 0, 0.630398690700531 ], [ 0, 0, 0.3696012794971466 ], [ 0.9197942018508911, 0.33331936597824097, 0.4571065604686737 ], [ 0.41352516412734985, 0.08020578324794769, 0.4571065604686737 ], [ 0.666680634021759, 0.5864748358726501, 0.4571065604686737 ], [ 0.08020578324794769, 0.666680634021759, 0.5428934693336487 ], [ 0.5864748358726501, 0.9197942018508911, 0.5428934693336487 ], [ 0.33331936597824097, 0.41352516412734985, 0.5428934693336487 ], [ 0.6666666865348816, 0.3333333432674408, 0.9637320637702942 ], [ 0.6666666865348816, 0.3333333432674408, 0.7029346227645874 ], [ 0.5864608883857727, 0.6666526794433594, 0.7904399037361145 ], [ 0.08019182085990906, 0.4135391116142273, 0.7904399037361145 ], [ 0.33334729075431824, 0.9198082089424133, 0.7904399037361145 ], [ 0.7468724250793457, 0.000013966666301712394, 0.8762267827987671 ], [ 0.25314152240753174, 0.2531275451183319, 0.8762267827987671 ], [ 0.9999860525131226, 0.7468584775924683, 0.8762267827987671 ], [ 0.3333333432674408, 0.6666666865348816, 0.2970653772354126 ], [ 0.3333333432674408, 0.6666666865348816, 0.0362679548561573 ], [ 0.2531275451183319, 0.9999860525131226, 0.12377322465181351 ], [ 0.7468584775924683, 0.7468724250793457, 0.12377322465181351 ], [ 0.000013966666301712394, 0.25314152240753174, 0.12377322465181351 ], [ 0.4135391116142273, 0.33334729075431824, 0.2095601111650467 ], [ 0.9198082089424133, 0.5864608883857727, 0.2095601111650467 ], [ 0.6666526794433594, 0.08019182085990906, 0.2095601111650467 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.8333333134651184, 0.6666666865348816, 0.6666666865348816 ], [ 0.8333333134651184, 0.1666666716337204, 0.6666666865348816 ], [ 0.3333333432674408, 0.1666666716337204, 0.6666666865348816 ], [ 0.5, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ] ]
{ "a": 9.26806354522705, "b": 9.26806354522705, "c": 11.091728210449219, "alpha": 90, "beta": 90, "gamma": 120 }
148
Te8Rh3
hard_negative
false
null
0
0
-0.398018
true
[ "metallic" ]
null
mp-752989
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
63
2
[ [ 0.43500763177871704, 0.1263490617275238, 0.250524640083313 ], [ 0.3333333432674408, 0.6666666865348816, 0.39011356234550476 ], [ 0.8736509084701538, 0.30865857005119324, 0.250524640083313 ], [ 0.9753252267837524, 0.7683410048484802, 0.08280870318412781 ], [ 0.6913414001464844, 0.564992368221283, 0.250524640083313 ], [ 0.793015718460083, 0.024674756452441216, 0.08280870318412781 ], [ 0.3333333432674408, 0.6666666865348816, 0.943219780921936 ], [ 0.23165902495384216, 0.2069842666387558, 0.08280870318412781 ], [ 0.10167431086301804, 0.4596824049949646, 0.5838579535484314 ], [ 0, 0, 0.7234469056129456 ], [ 0.5403175950050354, 0.641991913318634, 0.5838579535484314 ], [ 0.641991913318634, 0.10167431086301804, 0.4161420464515686 ], [ 0.35800808668136597, 0.8983256816864014, 0.5838579535484314 ], [ 0.4596824049949646, 0.35800808668136597, 0.4161420464515686 ], [ 0, 0, 0.27655312418937683 ], [ 0.8983256816864014, 0.5403175950050354, 0.4161420464515686 ], [ 0.7683410048484802, 0.793015718460083, 0.9171912670135498 ], [ 0.6666666865348816, 0.3333333432674408, 0.05678022280335426 ], [ 0.2069842666387558, 0.9753252267837524, 0.9171912670135498 ], [ 0.30865857005119324, 0.43500763177871704, 0.749475359916687 ], [ 0.024674756452441216, 0.23165902495384216, 0.9171912670135498 ], [ 0.1263490617275238, 0.6913414001464844, 0.749475359916687 ], [ 0.6666666865348816, 0.3333333432674408, 0.6098864674568176 ], [ 0.564992368221283, 0.8736509084701538, 0.749475359916687 ], [ 0, 0, 0 ], [ 0.4122523069381714, 0.9101694226264954, 0.3304152488708496 ], [ 0.18386057019233704, 0.9712259769439697, 0.1731087863445282 ], [ 0.08983060717582703, 0.502082884311676, 0.3304152488708496 ], [ 0.8793013095855713, 0.5171939134597778, 0.1602245569229126 ], [ 0.6378926038742065, 0.1206987202167511, 0.1602245569229126 ], [ 0.4979170858860016, 0.5877476930618286, 0.3304152488708496 ], [ 0.1687495857477188, 0.7455856204032898, 0.002918089972808957 ], [ 0.028774036094546318, 0.2126346081495285, 0.1731087863445282 ], [ 0.7873653769493103, 0.8161394000053406, 0.1731087863445282 ], [ 0.5768360495567322, 0.8312504291534424, 0.002918089972808957 ], [ 0.48280608654022217, 0.36210736632347107, 0.1602245569229126 ], [ 0.2544143497943878, 0.4231639504432678, 0.002918089972808957 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.07891897112131119, 0.24350272119045258, 0.663748562335968 ], [ 0.8505272269248962, 0.30455929040908813, 0.506442129611969 ], [ 0.7564972639083862, 0.8354162573814392, 0.663748562335968 ], [ 0.5459679365158081, 0.8505272269248962, 0.493557870388031 ], [ 0.30455929040908813, 0.4540320634841919, 0.493557870388031 ], [ 0.16458375751972198, 0.921081006526947, 0.663748562335968 ], [ 0.8354162573814392, 0.07891897112131119, 0.336251437664032 ], [ 0.6954407095909119, 0.5459679365158081, 0.506442129611969 ], [ 0.4540320634841919, 0.14947275817394257, 0.506442129611969 ], [ 0.24350272119045258, 0.16458375751972198, 0.336251437664032 ], [ 0.14947275817394257, 0.6954407095909119, 0.493557870388031 ], [ 0.921081006526947, 0.7564972639083862, 0.336251437664032 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.7455856204032898, 0.5768360495567322, 0.9970819354057312 ], [ 0.5171939134597778, 0.6378926038742065, 0.8397754430770874 ], [ 0.4231639504432678, 0.1687495857477188, 0.9970819354057312 ], [ 0.2126346081495285, 0.18386057019233704, 0.8268912434577942 ], [ 0.9712259769439697, 0.7873653769493103, 0.8268912434577942 ], [ 0.8312504291534424, 0.2544143497943878, 0.9970819354057312 ], [ 0.502082884311676, 0.4122523069381714, 0.6695847511291504 ], [ 0.36210736632347107, 0.8793013095855713, 0.8397754430770874 ], [ 0.1206987202167511, 0.48280608654022217, 0.8397754430770874 ], [ 0.9101694226264954, 0.4979170858860016, 0.6695847511291504 ], [ 0.8161394000053406, 0.028774036094546318, 0.8268912434577942 ], [ 0.5877476930618286, 0.08983060717582703, 0.6695847511291504 ] ]
{ "a": 7.741305351257324, "b": 7.741305351257324, "c": 13.995830535888672, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ti8O13
general_inorganic
false
null
0.1114
0.009954
-3.353443
false
[ "oxide" ]
null
mp-753829
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
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{ "a": 5.057426452636719, "b": 5.057426452636719, "c": 14.0802640914917, "alpha": 90, "beta": 90, "gamma": 120 }
148
Cr2O3
hard_negative
false
null
0
0.076428
-2.29016
true
[ "oxide", "metallic" ]
null
mp-754455
[ "O", "Sc" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
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{ "a": 5.400162220001221, "b": 5.400162220001221, "c": 14.72763442993164, "alpha": 90, "beta": 90, "gamma": 120 }
148
Sc2O3
general_inorganic
false
null
4.053
0.09727
-3.871463
false
[ "oxide" ]
null
mp-754624
[ "O", "Al" ]
[ 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
30
2
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{ "a": 4.797599792480469, "b": 4.797599792480469, "c": 13.388126373291016, "alpha": 90, "beta": 90, "gamma": 120 }
148
Al2O3
general_inorganic
false
null
5.6671
0.074726
-3.351825
false
[ "oxide" ]
null
mp-764326
[ "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, 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, 8, 8, 8, 8, 8, 8, 8 ]
75
2
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{ "a": 11.08125114440918, "b": 11.08125114440918, "c": 7.551305770874023, "alpha": 90, "beta": 90, "gamma": 120 }
148
Fe12O13
hard_negative
false
null
0
0.082429
-1.444205
true
[ "oxide", "metallic" ]
null
mp-765724
[ "F", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 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 ]
90
2
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{ "a": 11.429189682006836, "b": 11.429189682006836, "c": 11.75622844696045, "alpha": 90, "beta": 90, "gamma": 120 }
148
VF4
general_inorganic
false
null
1.8525
0.046219
-2.991243
false
[ "halide" ]
null
mp-8601
[ "Mo", "Te" ]
[ 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
42
2
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{ "a": 10.358355522155762, "b": 10.358355522155762, "c": 11.947134971618652, "alpha": 90, "beta": 90, "gamma": 120 }
148
Te4Mo3
hard_negative
false
null
0
0
-0.302482
true
[ "metallic" ]
null
mp-865377
[ "Au", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 90, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
42
2
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{ "a": 13.807374000549316, "b": 13.807374000549316, "c": 6.284852504730225, "alpha": 90, "beta": 90, "gamma": 120 }
148
Th3Au4
hard_negative
false
null
0
0
-0.667704
true
[ "metallic" ]
null
mp-867575
[ "F", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 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 ]
69
2
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{ "a": 6.422325611114502, "b": 6.422325611114502, "c": 25.93980598449707, "alpha": 90, "beta": 90, "gamma": 120 }
148
Mn7F16
general_inorganic
false
null
1.4016
0.03992
-2.856739
false
[ "halide" ]
null
mp-984698
[ "Ca", "Pt" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
45
2
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{ "a": 8.79568862915039, "b": 8.79568862915039, "c": 16.877920150756836, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ca3Pt2
hard_negative
false
null
0
0
-0.91076
true
[ "metallic" ]
null
mp-9888
[ "Se", "Ir" ]
[ 77, 77, 77, 77, 77, 77, 77, 77, 77, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
33
2
[ [ 0.1666666716337204, 0.8333333134651184, 0.3333333432674408 ], [ 0.6666666865348816, 0.8333333134651184, 0.3333333432674408 ], [ 0.1666666716337204, 0.3333333432674408, 0.3333333432674408 ], [ 0.8333333134651184, 0.1666666716337204, 0.6666666865348816 ], [ 0.3333333432674408, 0.1666666716337204, 0.6666666865348816 ], [ 0.8333333134651184, 0.6666666865348816, 0.6666666865348816 ], [ 0.5, 0.5, 0 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.9241864085197449, 0.5802907347679138, 0.4600112736225128 ], [ 0.6561043858528137, 0.07581359148025513, 0.4600112736225128 ], [ 0.4197092354297638, 0.34389564394950867, 0.4600112736225128 ], [ 0, 0, 0.37385186553001404 ], [ 0, 0, 0.6261481642723083 ], [ 0.5802907347679138, 0.6561043858528137, 0.5399886965751648 ], [ 0.34389564394950867, 0.9241864085197449, 0.5399886965751648 ], [ 0.07581359148025513, 0.4197092354297638, 0.5399886965751648 ], [ 0.5908530950546265, 0.913624107837677, 0.7933446168899536 ], [ 0.32277101278305054, 0.4091469347476959, 0.7933446168899536 ], [ 0.0863758996129036, 0.6772289872169495, 0.7933446168899536 ], [ 0.6666666865348816, 0.3333333432674408, 0.7071852087974548 ], [ 0.6666666865348816, 0.3333333432674408, 0.9594814777374268 ], [ 0.2469574362039566, 0.9894376993179321, 0.873322069644928 ], [ 0.010562309995293617, 0.25751975178718567, 0.873322069644928 ], [ 0.7424802780151367, 0.7530425786972046, 0.873322069644928 ], [ 0.25751975178718567, 0.2469574362039566, 0.12667794525623322 ], [ 0.9894376993179321, 0.7424802780151367, 0.12667794525623322 ], [ 0.7530425786972046, 0.010562309995293617, 0.12667794525623322 ], [ 0.3333333432674408, 0.6666666865348816, 0.04051852598786354 ], [ 0.3333333432674408, 0.6666666865348816, 0.29281482100486755 ], [ 0.913624107837677, 0.32277101278305054, 0.2066553831100464 ], [ 0.6772289872169495, 0.5908530950546265, 0.2066553831100464 ], [ 0.4091469347476959, 0.0863758996129036, 0.2066553831100464 ] ]
{ "a": 8.537320137023926, "b": 8.537320137023926, "c": 10.385645866394043, "alpha": 90, "beta": 90, "gamma": 120 }
148
Ir3Se8
hard_negative
false
null
0
0
-0.361657
true
[ "metallic" ]
null
mp-1220654
[ "S", "Nb" ]
[ 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 ]
39
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.3754575252532959 ], [ 0.3333333432674408, 0.6666666865348816, 0.8774110674858093 ], [ 0, 0, 0.3737429976463318 ], [ 0, 0, 0.8764521479606628 ], [ 0, 0, 0.12354785948991776 ], [ 0, 0, 0.6262570023536682 ], [ 0.3333333432674408, 0.6666666865348816, 0.6245424747467041 ], [ 0.3333333432674408, 0.6666666865348816, 0.12258893251419067 ], [ 0.6666666865348816, 0.3333333432674408, 0.374666690826416 ], [ 0.6666666865348816, 0.3333333432674408, 0.8764369487762451 ], [ 0.6666666865348816, 0.3333333432674408, 0.625333309173584 ], [ 0.6666666865348816, 0.3333333432674408, 0.12356302887201309 ], [ 0.3333333432674408, 0.6666666865348816, 0.2483818531036377 ], [ 0.3333333432674408, 0.6666666865348816, 0.7516181468963623 ], [ 0, 0, 0.5 ], [ 0.6657462120056152, 0.666757345199585, 0.1860468089580536 ], [ 0.6664367318153381, 0.6650295853614807, 0.687424898147583 ], [ 0.33324265480041504, 0.9989888668060303, 0.1860468089580536 ], [ 0.3349704146385193, 0.0014071166515350342, 0.687424898147583 ], [ 0.0010111333103850484, 0.33425378799438477, 0.1860468089580536 ], [ 0.9985928535461426, 0.33356329798698425, 0.687424898147583 ], [ 0.6670487523078918, 0.6657562851905823, 0.5633254051208496 ], [ 0.6680995225906372, 0.6666596531867981, 0.06249269098043442 ], [ 0.9987075328826904, 0.33295124769210815, 0.5633254051208496 ], [ 0.9985601305961609, 0.3319005072116852, 0.06249269098043442 ], [ 0.3342437148094177, 0.0012924866750836372, 0.5633254051208496 ], [ 0.3333403468132019, 0.001439846702851355, 0.06249269098043442 ], [ 0.6670487523078918, 0.0012924866750836372, 0.436674565076828 ], [ 0.6680995225906372, 0.001439846702851355, 0.9375073313713074 ], [ 0.9987075328826904, 0.6657562851905823, 0.436674565076828 ], [ 0.9985601305961609, 0.6666596531867981, 0.9375073313713074 ], [ 0.3342437148094177, 0.33295124769210815, 0.436674565076828 ], [ 0.3333403468132019, 0.3319005072116852, 0.9375073313713074 ], [ 0.6664367318153381, 0.0014071166515350342, 0.312575101852417 ], [ 0.6657462120056152, 0.9989888668060303, 0.813953161239624 ], [ 0.3349704146385193, 0.33356329798698425, 0.312575101852417 ], [ 0.33324265480041504, 0.33425378799438477, 0.813953161239624 ], [ 0.9985928535461426, 0.6650295853614807, 0.312575101852417 ], [ 0.0010111333103850484, 0.666757345199585, 0.813953161239624 ] ]
{ "a": 5.825026512145996, "b": 5.825026512145996, "c": 25.38697624206543, "alpha": 90, "beta": 90, "gamma": 120 }
149
Nb5S8
hard_negative
false
null
0
0.010623
-1.403517
true
[ "sulfide", "metallic" ]
null
mp-557812
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.6617326140403748, 0.6612717509269714, 0.2555341422557831 ], [ 0.6622076630592346, 0.6621314287185669, 0.9215397238731384 ], [ 0.6672004461288452, 0.9947385787963867, 0.41146647930145264 ], [ 0.6672004461288452, 0.6724619269371033, 0.5885335206985474 ], [ 0.3378685414791107, 0.3377923369407654, 0.07846026867628098 ], [ 0.6622076630592346, 0.00007620667020091787, 0.07846026867628098 ], [ 0.3378685414791107, 0.00007620667020091787, 0.9215397238731384 ], [ 0.9995391368865967, 0.6612717509269714, 0.7444658875465393 ], [ 0.005261433310806751, 0.6724619269371033, 0.41146647930145264 ], [ 0.9995391368865967, 0.33826741576194763, 0.2555341422557831 ], [ 0.33872824907302856, 0.00046083665802143514, 0.2555341422557831 ], [ 0.005261433310806751, 0.3327995240688324, 0.5885335206985474 ], [ 0.6617326140403748, 0.00046083665802143514, 0.7444658875465393 ], [ 0.9999237656593323, 0.3377923369407654, 0.9215397238731384 ], [ 0.9999237656593323, 0.6621314287185669, 0.07846026867628098 ], [ 0.33872824907302856, 0.33826741576194763, 0.7444658875465393 ], [ 0.3275381028652191, 0.9947385787963867, 0.5885335206985474 ], [ 0.3275381028652191, 0.3327995240688324, 0.41146647930145264 ], [ 0.3333333432674408, 0.6666666865348816, 0.16679079830646515 ], [ 0.6666666865348816, 0.3333333432674408, 0.833055317401886 ], [ 0.6666666865348816, 0.3333333432674408, 0.16694466769695282 ], [ 0.3333333432674408, 0.6666666865348816, 0.833209216594696 ], [ 0, 0, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.5 ] ]
{ "a": 5.135341167449951, "b": 5.135341167449951, "c": 14.235337257385254, "alpha": 90, "beta": 90, "gamma": 120 }
149
Ti3O
hard_negative
false
null
0
0.004302
-1.565612
true
[ "oxide", "metallic" ]
null
mp-583463
[ "Cl", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17, 17 ]
24
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6666949987411499 ], [ 0.6666666865348816, 0.3333333432674408, 0.3331422805786133 ], [ 0.3333333432674408, 0.6666666865348816, 0.3333050012588501 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.6668577194213867 ], [ 0.3333333432674408, 0.6666666865348816, 0 ], [ 0.026557303965091705, 0.3330671191215515, 0.9239203929901123 ], [ 0.9998003840446472, 0.35988879203796387, 0.2570338249206543 ], [ 0.36008840799331665, 0.0001995866623474285, 0.2570338249206543 ], [ 0.6401112079620361, 0.0001995866623474285, 0.7429661750793457 ], [ 0.026557303965091705, 0.693490207195282, 0.0760795921087265 ], [ 0.9998003840446472, 0.6399115920066833, 0.7429661750793457 ], [ 0.306509792804718, 0.3330671191215515, 0.0760795921087265 ], [ 0.306509792804718, 0.9734426736831665, 0.9239203929901123 ], [ 0.36008840799331665, 0.35988879203796387, 0.7429661750793457 ], [ 0.35822218656539917, 0.3584133982658386, 0.40903714299201965 ], [ 0.6401112079620361, 0.6399115920066833, 0.2570338249206543 ], [ 0.6669328808784485, 0.9734426736831665, 0.0760795921087265 ], [ 0.6415866017341614, 0.9998087882995605, 0.40903714299201965 ], [ 0.00019119333592243493, 0.3584133982658386, 0.5909628868103027 ], [ 0.00019119333592243493, 0.6417778134346008, 0.40903714299201965 ], [ 0.35822218656539917, 0.9998087882995605, 0.5909628868103027 ], [ 0.6669328808784485, 0.693490207195282, 0.9239203929901123 ], [ 0.6415866017341614, 0.6417778134346008, 0.5909628868103027 ] ]
{ "a": 6.1003875732421875, "b": 6.1003875732421875, "c": 17.93827247619629, "alpha": 90, "beta": 90, "gamma": 120 }
149
FeCl3
general_inorganic
false
null
0.4268
0
-1.164681
false
[ "halide" ]
null
mp-673635
[ "N", "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, 7, 7, 7, 7, 7, 7, 7, 7 ]
32
2
[ [ 0.0059543331153690815, 0.3396606743335724, 0.937716007232666 ], [ 0.9995623230934143, 0.32771065831184387, 0.18733400106430054 ], [ 0.00006233333260752261, 0.3259276747703552, 0.6876479983329773 ], [ 0.3337063193321228, 0.3396606743335724, 0.06228400021791458 ], [ 0.32670533657073975, 0.32684165239334106, 0.5625889897346497 ], [ 0.32586532831192017, 0.3259276747703552, 0.3123520016670227 ], [ 0.32814833521842957, 0.32771065831184387, 0.8126659989356995 ], [ 0.66033935546875, 0.6662936806678772, 0.937716007232666 ], [ 0.6722893118858337, 0.6718516945838928, 0.18733400106430054 ], [ 0.6740723252296448, 0.6741346716880798, 0.6876479983329773 ], [ 0.6731583476066589, 0.6732946634292603, 0.43741101026535034 ], [ 0.3337063193321228, 0.9940456748008728, 0.937716007232666 ], [ 0.32814833521842957, 0.0004376666620373726, 0.18733400106430054 ], [ 0.32670533657073975, 0.9998636841773987, 0.43741101026535034 ], [ 0.32586532831192017, 0.9999376535415649, 0.6876479983329773 ], [ 0.66033935546875, 0.9940456748008728, 0.06228400021791458 ], [ 0.6740723252296448, 0.9999376535415649, 0.3123520016670227 ], [ 0.6731583476066589, 0.9998636841773987, 0.5625889897346497 ], [ 0.6722893118858337, 0.0004376666620373726, 0.8126659989356995 ], [ 0.0059543331153690815, 0.6662936806678772, 0.06228400021791458 ], [ 0.00006233333260752261, 0.6741346716880798, 0.3123520016670227 ], [ 0.00013633332855533808, 0.6732946634292603, 0.5625889897346497 ], [ 0.9995623230934143, 0.6718516945838928, 0.8126659989356995 ], [ 0.00013633332855533808, 0.32684165239334106, 0.43741101026535034 ], [ 0.3333333432674408, 0.6666666865348816, 0.24946099519729614 ], [ 0.3333333432674408, 0.6666666865348816, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.7505390048027039 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.12464900314807892 ], [ 0.6666666865348816, 0.3333333432674408, 0.3749980032444 ], [ 0.6666666865348816, 0.3333333432674408, 0.6250020265579224 ], [ 0.6666666865348816, 0.3333333432674408, 0.8753510117530823 ] ]
{ "a": 4.6568922996521, "b": 4.6568922996521, "c": 17.23102378845215, "alpha": 90, "beta": 90, "gamma": 120 }
149
Fe3N
hard_negative
false
null
0
0.002995
-0.154784
true
[ "metallic" ]
null
mp-753629
[ "O", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 8, 8, 8, 8, 8, 8 ]
18
2
[ [ 0.33421772718429565, 0.3247091770172119, 0.8711294531822205 ], [ 0.3336167335510254, 0.3337104022502899, 0.37414318323135376 ], [ 0.3336167335510254, 0.9999063611030579, 0.6258568167686462 ], [ 0.33421772718429565, 0.009508543647825718, 0.12887057662010193 ], [ 0.6662895679473877, 0.9999063611030579, 0.37414318323135376 ], [ 0.6752908229827881, 0.009508543647825718, 0.8711294531822205 ], [ 0.6662895679473877, 0.6663832664489746, 0.6258568167686462 ], [ 0.6752908229827881, 0.6657822728157043, 0.12887057662010193 ], [ 0.00009365666483063251, 0.3337104022502899, 0.6258568167686462 ], [ 0.9904914498329163, 0.3247091770172119, 0.12887057662010193 ], [ 0.9904914498329163, 0.6657822728157043, 0.8711294531822205 ], [ 0.00009365666483063251, 0.6663832664489746, 0.37414318323135376 ], [ 0.6666666865348816, 0.3333333432674408, 0.7425224184989929 ], [ 0.6666666865348816, 0.3333333432674408, 0.25747761130332947 ], [ 0.6666666865348816, 0.3333333432674408, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.5 ], [ 0, 0, 0.5 ], [ 0, 0, 0 ] ]
{ "a": 5.650312900543213, "b": 5.650312900543213, "c": 10.43250846862793, "alpha": 90, "beta": 90, "gamma": 120 }
149
Zr2O
hard_negative
false
null
0
0.008805
-1.990846
true
[ "oxide", "metallic" ]
null
mp-1001
[ "N", "Ba" ]
[ 56, 56, 56, 56, 7, 7, 7, 7, 7, 7, 7, 7 ]
12
2
[ [ 0.5, 0.7040712237358093, 0.25 ], [ 0.5, 0.29592880606651306, 0.75 ], [ 0, 0.20407119393348694, 0.25 ], [ 0, 0.7959287762641907, 0.75 ], [ 0.7030313611030579, 0.14695776998996735, 0.45479637384414673 ], [ 0.29696863889694214, 0.14695776998996735, 0.045203618705272675 ], [ 0.7030313611030579, 0.8530422449111938, 0.9547963738441467 ], [ 0.29696863889694214, 0.8530422449111938, 0.5452036261558533 ], [ 0.20303134620189667, 0.6469577550888062, 0.45479637384414673 ], [ 0.7969686388969421, 0.6469577550888062, 0.045203618705272675 ], [ 0.20303134620189667, 0.35304221510887146, 0.9547963738441467 ], [ 0.7969686388969421, 0.35304221510887146, 0.5452036261558533 ] ]
{ "a": 7.173306941986084, "b": 4.452966213226318, "c": 7.3130950927734375, "alpha": 90, "beta": 105.10999298095703, "gamma": 90 }
15
BaN2
hard_negative
false
null
0
0
-0.751704
true
[ "metallic" ]
null
mp-1004532
[ "C", "Cl" ]
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160
2
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{ "a": 20.296297073364258, "b": 11.4501314163208, "c": 19.9197998046875, "alpha": 90, "beta": 111.23847961425781, "gamma": 90 }
15
CCl4
general_inorganic
false
null
4.5103
0
-0.16571
false
[ "halide" ]
null
mp-1038946
[ "Mg", "Ca" ]
[ 20, 20, 20, 20, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
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{ "a": 10.230753898620605, "b": 5.907938003540039, "c": 6.475220203399658, "alpha": 90, "beta": 119.25598907470703, "gamma": 90 }
15
CaMg2
hard_negative
false
null
0
0.109947
-0.007551
true
[ "metallic" ]
null
mp-10390
[ "O", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
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{ "a": 12.844822883605957, "b": 4.867753028869629, "c": 5.537789344787598, "alpha": 90, "beta": 103.8055648803711, "gamma": 90 }
15
Ta2O5
general_inorganic
false
null
1.2267
0
-3.346563
false
[ "oxide" ]
null
mp-1039058
[ "Mg", "Bi" ]
[ 12, 12, 12, 12, 83, 83, 83, 83, 83, 83, 83, 83 ]
12
2
[ [ 0, 0.4121460020542145, 0.25 ], [ 0, 0.5878540277481079, 0.75 ], [ 0.5, 0.9121459722518921, 0.25 ], [ 0.5, 0.08785399794578552, 0.75 ], [ 0.6894705295562744, 0.6003425121307373, 0.7659559845924377 ], [ 0.310529500246048, 0.6003425121307373, 0.7340440154075623 ], [ 0.6894705295562744, 0.3996574878692627, 0.26595601439476013 ], [ 0.310529500246048, 0.3996574878692627, 0.23404400050640106 ], [ 0.18947049975395203, 0.10034249722957611, 0.7659559845924377 ], [ 0.8105294704437256, 0.10034249722957611, 0.7340440154075623 ], [ 0.18947049975395203, 0.8996574878692627, 0.26595601439476013 ], [ 0.8105294704437256, 0.8996574878692627, 0.23404400050640106 ] ]
{ "a": 9.879462242126465, "b": 6.2526397705078125, "c": 6.666172981262207, "alpha": 90, "beta": 121.23174285888672, "gamma": 90 }
15
MgBi2
hard_negative
false
null
0
0.116228
0.016969
true
[ "metallic" ]
null
mp-1039390
[ "Mg", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 12, 12, 12, 12 ]
12
2
[ [ 0.8321020603179932, 0.6247245669364929, 0.7812025547027588 ], [ 0.16789790987968445, 0.6247245669364929, 0.7187974452972412 ], [ 0.8321020603179932, 0.3752754032611847, 0.2812025845050812 ], [ 0.16789790987968445, 0.3752754032611847, 0.21879741549491882 ], [ 0.33210209012031555, 0.12472458928823471, 0.7812025547027588 ], [ 0.6678979396820068, 0.12472458928823471, 0.7187974452972412 ], [ 0.33210209012031555, 0.8752754330635071, 0.2812025845050812 ], [ 0.6678979396820068, 0.8752754330635071, 0.21879741549491882 ], [ 0, 0.9207098484039307, 0.25 ], [ 0, 0.07929016649723053, 0.75 ], [ 0.5, 0.4207098186016083, 0.25 ], [ 0.5, 0.5792901515960693, 0.75 ] ]
{ "a": 10.658995628356934, "b": 6.608556270599365, "c": 6.922874927520752, "alpha": 90, "beta": 119.92028045654297, "gamma": 90 }
15
Ca2Mg
hard_negative
false
null
0
0.077597
0.018847
true
[ "metallic" ]
null
mp-1039548
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0, 0.9241960048675537, 0.25 ], [ 0, 0.07580400258302689, 0.75 ], [ 0.5, 0.4241960048675537, 0.25 ], [ 0.5, 0.5758039951324463, 0.75 ], [ 0.1657560020685196, 0.579541027545929, 0.7485179901123047 ], [ 0.3342440128326416, 0.07954099774360657, 0.7514820098876953 ], [ 0.1657560020685196, 0.42045900225639343, 0.24851800501346588 ], [ 0.3342440128326416, 0.920458972454071, 0.2514820098876953 ], [ 0.6657559871673584, 0.07954099774360657, 0.7485179901123047 ], [ 0.8342440128326416, 0.579541027545929, 0.7514820098876953 ], [ 0.6657559871673584, 0.920458972454071, 0.24851800501346588 ], [ 0.8342440128326416, 0.42045900225639343, 0.2514820098876953 ] ]
{ "a": 10.102465629577637, "b": 5.748538017272949, "c": 6.001124858856201, "alpha": 90, "beta": 116.66364288330078, "gamma": 90 }
15
CeMg2
hard_negative
false
null
0
0.099428
0.050905
true
[ "metallic" ]
null
mp-1039605
[ "Mg", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 12, 12, 12, 12 ]
12
2
[ [ 0.8531140089035034, 0.5921189785003662, 0.23291200399398804 ], [ 0.14688600599765778, 0.5921189785003662, 0.26708799600601196 ], [ 0.8531140089035034, 0.4078809916973114, 0.732912003993988 ], [ 0.14688600599765778, 0.4078809916973114, 0.767087996006012 ], [ 0.3531140089035034, 0.092119000852108, 0.23291200399398804 ], [ 0.6468859910964966, 0.092119000852108, 0.26708799600601196 ], [ 0.3531140089035034, 0.9078810214996338, 0.732912003993988 ], [ 0.6468859910964966, 0.9078810214996338, 0.767087996006012 ], [ 0, 0.9063479900360107, 0.75 ], [ 0, 0.09365200251340866, 0.25 ], [ 0.5, 0.40634799003601074, 0.75 ], [ 0.5, 0.5936520099639893, 0.25 ] ]
{ "a": 9.584779739379883, "b": 6.219099998474121, "c": 6.154160022735596, "alpha": 90, "beta": 120.0387954711914, "gamma": 90 }
15
Ce2Mg
hard_negative
false
null
0
0.052277
0.028016
true
[ "metallic" ]
null
mp-10497
[ "C", "Sr" ]
[ 38, 38, 38, 38, 6, 6, 6, 6, 6, 6, 6, 6 ]
12
2
[ [ 0, 0.17883096635341644, 0.25 ], [ 0, 0.8211690187454224, 0.75 ], [ 0.5, 0.6788309812545776, 0.25 ], [ 0.5, 0.32116904854774475, 0.75 ], [ 0.22466884553432465, 0.6469365358352661, 0.4423913359642029 ], [ 0.7753311395645142, 0.6469365358352661, 0.057608671486377716 ], [ 0.22466884553432465, 0.3530634343624115, 0.9423913359642029 ], [ 0.7753311395645142, 0.3530634343624115, 0.5576086640357971 ], [ 0.7246688604354858, 0.1469365507364273, 0.4423913359642029 ], [ 0.27533116936683655, 0.1469365507364273, 0.057608671486377716 ], [ 0.7246688604354858, 0.8530634641647339, 0.9423913359642029 ], [ 0.27533116936683655, 0.8530634641647339, 0.5576086640357971 ] ]
{ "a": 7.058262825012207, "b": 4.431669235229492, "c": 7.788689613342285, "alpha": 90, "beta": 107.83478546142578, "gamma": 90 }
15
SrC2
general_inorganic
false
null
2.2919
0
-0.127322
false
null
null
mp-1065190
[ "O", "Ag" ]
[ 47, 47, 47, 47, 8, 8, 8, 8 ]
8
2
[ [ 0.25, 0.75, 0.5 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0.5 ], [ 0.25, 0.25, 0 ], [ 0, 0.02135924994945526, 0.25 ], [ 0, 0.9786407351493835, 0.75 ], [ 0.5, 0.5213592648506165, 0.25 ], [ 0.5, 0.47864073514938354, 0.75 ] ]
{ "a": 4.70629358291626, "b": 4.418483257293701, "c": 5.555434226989746, "alpha": 90, "beta": 93.89126586914062, "gamma": 90 }
15
AgO
hard_negative
false
null
0
0.005512
-0.43706
true
[ "oxide", "metallic" ]
null
mp-1071539
[ "O", "K" ]
[ 19, 19, 19, 19, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
[ [ 0, 0, 0 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0.44541850686073303, 0.5478944778442383, 0.7364209890365601 ], [ 0.054581500589847565, 0.04789450019598007, 0.7635790109634399 ], [ 0.054581500589847565, 0.9521055221557617, 0.26357901096343994 ], [ 0.44541850686073303, 0.45210549235343933, 0.23642100393772125 ], [ 0.9454184770584106, 0.04789450019598007, 0.7364209890365601 ], [ 0.5545815229415894, 0.5478944778442383, 0.7635790109634399 ], [ 0.5545815229415894, 0.45210549235343933, 0.26357901096343994 ], [ 0.9454184770584106, 0.9521055221557617, 0.23642100393772125 ] ]
{ "a": 12.749900817871094, "b": 7.325957775115967, "c": 10.012930870056152, "alpha": 90, "beta": 101.55732727050781, "gamma": 90 }
15
KO2
general_inorganic
false
null
0.4978
0.217229
-0.780212
false
[ "oxide" ]
null
mp-1075796
[ "Mg", "Si" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 14, 14, 14, 14, 14, 14, 14, 14 ]
20
2
[ [ 0.8122460246086121, 0.5481770038604736, 0.5188480019569397 ], [ 0.18775400519371033, 0.45182299613952637, 0.4811519980430603 ], [ 0, 0.157819002866745, 0.75 ], [ 0, 0.8421810269355774, 0.25 ], [ 0.18775400519371033, 0.5481770038604736, 0.9811519980430603 ], [ 0.8122460246086121, 0.45182299613952637, 0.018848000094294548 ], [ 0.3122459948062897, 0.048177000135183334, 0.5188480019569397 ], [ 0.6877539753913879, 0.9518229961395264, 0.4811519980430603 ], [ 0.5, 0.6578189730644226, 0.75 ], [ 0.5, 0.342180997133255, 0.25 ], [ 0.6877539753913879, 0.048177000135183334, 0.9811519980430603 ], [ 0.3122459948062897, 0.9518229961395264, 0.018848000094294548 ], [ 0.8809419870376587, 0.7817069888114929, 0.8364279866218567 ], [ 0.11905799806118011, 0.2182929962873459, 0.16357199847698212 ], [ 0.11905799806118011, 0.7817069888114929, 0.6635720133781433 ], [ 0.8809419870376587, 0.2182929962873459, 0.3364279866218567 ], [ 0.3809419870376587, 0.2817069888114929, 0.8364279866218567 ], [ 0.6190580129623413, 0.7182930111885071, 0.16357199847698212 ], [ 0.6190580129623413, 0.2817069888114929, 0.6635720133781433 ], [ 0.3809419870376587, 0.7182930111885071, 0.3364279866218567 ] ]
{ "a": 7.815214157104492, "b": 7.303654193878174, "c": 6.87040376663208, "alpha": 90, "beta": 104.25856018066406, "gamma": 90 }
15
Mg3Si2
hard_negative
false
null
0
0.107207
0.009468
true
[ "metallic" ]
null
mp-1077301
[ "C", "Eu" ]
[ 63, 63, 63, 63, 6, 6, 6, 6, 6, 6, 6, 6 ]
12
2
[ [ 0.5, 0.31973475217819214, 0.25 ], [ 0.5, 0.6802652478218079, 0.75 ], [ 0, 0.8197347521781921, 0.25 ], [ 0, 0.18026524782180786, 0.75 ], [ 0.7115448713302612, 0.8600654006004333, 0.4446806013584137 ], [ 0.28845512866973877, 0.8600654006004333, 0.05531939119100571 ], [ 0.28845512866973877, 0.13993461430072784, 0.5553193688392639 ], [ 0.7115448713302612, 0.13993461430072784, 0.9446806311607361 ], [ 0.21154485642910004, 0.36006537079811096, 0.4446806013584137 ], [ 0.7884551286697388, 0.36006537079811096, 0.05531939119100571 ], [ 0.7884551286697388, 0.6399345993995667, 0.5553193688392639 ], [ 0.21154485642910004, 0.6399345993995667, 0.9446806311607361 ] ]
{ "a": 6.817496299743652, "b": 4.297479629516602, "c": 7.312809944152832, "alpha": 90, "beta": 105.52642059326172, "gamma": 90 }
15
EuC2
hard_negative
false
null
0
0.001633
-0.179955
true
[ "metallic" ]
null
mp-1078667
[ "H", "Ge" ]
[ 32, 32, 32, 32, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]
20
2
[ [ 0.5, 0.11434900015592575, 0.25 ], [ 0.5, 0.8856509923934937, 0.75 ], [ 0, 0.6143490076065063, 0.25 ], [ 0, 0.38565099239349365, 0.75 ], [ 0.5381894707679749, 0.4073925018310547, 0.6942070126533508 ], [ 0.46181049942970276, 0.4073925018310547, 0.8057929873466492 ], [ 0.46181049942970276, 0.5926074981689453, 0.30579298734664917 ], [ 0.5381894707679749, 0.5926074981689453, 0.19420699775218964 ], [ 0.3569760024547577, 0.04603299871087074, 0.5956689715385437 ], [ 0.6430240273475647, 0.04603299871087074, 0.9043310284614563 ], [ 0.6430240273475647, 0.9539669752120972, 0.4043309986591339 ], [ 0.3569760024547577, 0.9539669752120972, 0.09566900134086609 ], [ 0.03818950057029724, 0.9073925018310547, 0.6942070126533508 ], [ 0.9618105292320251, 0.9073925018310547, 0.8057929873466492 ], [ 0.9618105292320251, 0.09260749816894531, 0.30579298734664917 ], [ 0.03818950057029724, 0.09260749816894531, 0.19420699775218964 ], [ 0.8569759726524353, 0.5460330247879028, 0.5956689715385437 ], [ 0.1430239975452423, 0.5460330247879028, 0.9043310284614563 ], [ 0.1430239975452423, 0.45396700501441956, 0.4043309986591339 ], [ 0.8569759726524353, 0.45396700501441956, 0.09566900134086609 ] ]
{ "a": 6.521006107330322, "b": 7.604291915893555, "c": 4.7354936599731445, "alpha": 90, "beta": 93.33773803710938, "gamma": 90 }
15
GeH4
general_inorganic
false
null
1.1422
0.293447
0.257843
false
null
null
mp-1078904
[ "Sb", "Te" ]
[ 51, 51, 51, 51, 51, 51, 51, 51, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
20
2
[ [ 0.7980049848556519, 0.3734549880027771, 0.8375369906425476 ], [ 0.20199500024318695, 0.3734549880027771, 0.6624630093574524 ], [ 0.20199500024318695, 0.6265450119972229, 0.1624629944562912 ], [ 0.7980049848556519, 0.6265450119972229, 0.3375369906425476 ], [ 0.29800501465797424, 0.8734549880027771, 0.8375369906425476 ], [ 0.7019950151443481, 0.8734549880027771, 0.6624630093574524 ], [ 0.7019950151443481, 0.1265449970960617, 0.1624629944562912 ], [ 0.29800501465797424, 0.1265449970960617, 0.3375369906425476 ], [ 0.6241415143013, 0.6050475239753723, 0.9580569863319397 ], [ 0.37585848569869995, 0.6050475239753723, 0.5419430136680603 ], [ 0.37585848569869995, 0.3949525058269501, 0.04194299876689911 ], [ 0.6241415143013, 0.3949525058269501, 0.4580569863319397 ], [ 0, 0.39834800362586975, 0.25 ], [ 0, 0.6016520261764526, 0.75 ], [ 0.12414149940013885, 0.10504750162363052, 0.9580569863319397 ], [ 0.8758584856987, 0.10504750162363052, 0.5419430136680603 ], [ 0.8758584856987, 0.8949524760246277, 0.04194299876689911 ], [ 0.12414149940013885, 0.8949524760246277, 0.4580569863319397 ], [ 0.5, 0.8983479738235474, 0.25 ], [ 0.5, 0.10165199637413025, 0.75 ] ]
{ "a": 10.203206062316895, "b": 8.49995231628418, "c": 7.65214729309082, "alpha": 90, "beta": 105.37776184082031, "gamma": 90 }
15
Sb2Te3
hard_negative
false
null
0
0.132303
-0.250897
true
[ "metallic" ]
null
mp-1080261
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
24
2
[ [ 0.8548629879951477, 0.10802999883890152, 0.6698690056800842 ], [ 0.1451369971036911, 0.10802999883890152, 0.8301309943199158 ], [ 0.1451369971036911, 0.8919699788093567, 0.33013099431991577 ], [ 0.8548629879951477, 0.8919699788093567, 0.16986900568008423 ], [ 0.3548629879951477, 0.6080300211906433, 0.6698690056800842 ], [ 0.6451370120048523, 0.6080300211906433, 0.8301309943199158 ], [ 0.6451370120048523, 0.3919700086116791, 0.33013099431991577 ], [ 0.3548629879951477, 0.3919700086116791, 0.16986900568008423 ], [ 0.5, 0.319133996963501, 0.25 ], [ 0.5, 0.680866003036499, 0.75 ], [ 0.1650560051202774, 0.9443579912185669, 0.03558000177145004 ], [ 0.8349440097808838, 0.9443579912185669, 0.46441999077796936 ], [ 0.8349440097808838, 0.05564200133085251, 0.9644200205802917 ], [ 0.1650560051202774, 0.05564200133085251, 0.5355799794197083 ], [ 0.25, 0.25, 0 ], [ 0.25, 0.75, 0.5 ], [ 0, 0.819133996963501, 0.25 ], [ 0, 0.18086600303649902, 0.75 ], [ 0.6650559902191162, 0.4443579912185669, 0.03558000177145004 ], [ 0.3349440097808838, 0.4443579912185669, 0.46441999077796936 ], [ 0.3349440097808838, 0.5556420087814331, 0.9644200205802917 ], [ 0.6650559902191162, 0.5556420087814331, 0.5355799794197083 ], [ 0.75, 0.75, 0 ], [ 0.75, 0.25, 0.5 ] ]
{ "a": 18.758880615234375, "b": 13.407341957092285, "c": 8.389533042907715, "alpha": 90, "beta": 112.15621948242188, "gamma": 90 }
15
CeSe2
general_inorganic
false
null
0.9878
0.537471
-1.401657
false
null
null
mp-1080277
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
36
2
[ [ 0, 0.9878990054130554, 0.25 ], [ 0, 0.012101000174880028, 0.75 ], [ 0.16760849952697754, 0.25366249680519104, 0.6572030186653137 ], [ 0.33239150047302246, 0.7536625266075134, 0.8427969813346863 ], [ 0.8323915004730225, 0.7463374733924866, 0.34279701113700867 ], [ 0.6676084995269775, 0.24633750319480896, 0.15720300376415253 ], [ 0.5, 0.4878990054130554, 0.25 ], [ 0.5, 0.5121009945869446, 0.75 ], [ 0.6676084995269775, 0.7536625266075134, 0.6572030186653137 ], [ 0.8323915004730225, 0.25366249680519104, 0.8427969813346863 ], [ 0.33239150047302246, 0.24633750319480896, 0.34279701113700867 ], [ 0.16760849952697754, 0.7463374733924866, 0.15720300376415253 ], [ 0.28562501072883606, 0.06633400171995163, 0.8162569999694824 ], [ 0.21437500417232513, 0.5663340091705322, 0.6837430000305176 ], [ 0.7143750190734863, 0.9336659908294678, 0.18374300003051758 ], [ 0.7856249809265137, 0.4336659908294678, 0.3162569999694824 ], [ 0.10454849898815155, 0.17589250206947327, 0.4340150058269501 ], [ 0.8954514861106873, 0.17589250206947327, 0.06598500162363052 ], [ 0.8954514861106873, 0.8241075277328491, 0.5659850239753723 ], [ 0.10454849898815155, 0.8241075277328491, 0.9340149760246277 ], [ 0.07400249689817429, 0.21264450252056122, 0.70769202709198 ], [ 0.9259974956512451, 0.21264450252056122, 0.79230797290802 ], [ 0.9259974956512451, 0.7873554825782776, 0.2923080027103424 ], [ 0.07400249689817429, 0.7873554825782776, 0.2076919972896576 ], [ 0.7856249809265137, 0.5663340091705322, 0.8162569999694824 ], [ 0.7143750190734863, 0.06633400171995163, 0.6837430000305176 ], [ 0.21437500417232513, 0.4336659908294678, 0.18374300003051758 ], [ 0.28562501072883606, 0.9336659908294678, 0.3162569999694824 ], [ 0.6045485138893127, 0.6758924722671509, 0.4340150058269501 ], [ 0.39545148611068726, 0.6758924722671509, 0.06598500162363052 ], [ 0.39545148611068726, 0.32410749793052673, 0.5659850239753723 ], [ 0.6045485138893127, 0.32410749793052673, 0.9340149760246277 ], [ 0.5740025043487549, 0.7126445174217224, 0.70769202709198 ], [ 0.4259974956512451, 0.7126445174217224, 0.79230797290802 ], [ 0.4259974956512451, 0.2873555123806, 0.2923080027103424 ], [ 0.5740025043487549, 0.2873555123806, 0.2076919972896576 ] ]
{ "a": 23.19117546081543, "b": 8.232224464416504, "c": 14.766115188598633, "alpha": 90, "beta": 128.60789489746094, "gamma": 90 }
15
CeSe2
general_inorganic
false
null
0.9715
0.538088
-1.40104
false
null
null
mp-1080278
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
48
2
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{ "a": 12.15351676940918, "b": 20.96311378479004, "c": 12.100253105163574, "alpha": 90, "beta": 119.84965515136719, "gamma": 90 }
15
CeSe2
general_inorganic
false
null
0.6208
0.536564
-1.402564
false
null
null
mp-1094139
[ "O", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
28
2
[ [ 0.8582919836044312, 0.2230599969625473, 0.6989610195159912 ], [ 0.6417080163955688, 0.7230600118637085, 0.8010389804840088 ], [ 0.6417080163955688, 0.2769399881362915, 0.3010390102863312 ], [ 0.8582919836044312, 0.7769399881362915, 0.19896100461483002 ], [ 0.35829201340675354, 0.7230600118637085, 0.6989610195159912 ], [ 0.14170800149440765, 0.2230599969625473, 0.8010389804840088 ], [ 0.14170800149440765, 0.7769399881362915, 0.3010390102863312 ], [ 0.35829201340675354, 0.2769399881362915, 0.19896100461483002 ], [ 0.711731493473053, 0.43168848752975464, 0.6216470003128052 ], [ 0.788268506526947, 0.9316884875297546, 0.8783529996871948 ], [ 0.788268506526947, 0.06831149756908417, 0.3783529996871948 ], [ 0.711731493473053, 0.5683115124702454, 0.12164700031280518 ], [ 0, 0.9835410118103027, 0.25 ], [ 0, 0.01645899936556816, 0.75 ], [ 0.5581614971160889, 0.9768624901771545, 0.5028179883956909 ], [ 0.9418385028839111, 0.47686249017715454, 0.9971820116043091 ], [ 0.9418385028839111, 0.5231375098228455, 0.4971820116043091 ], [ 0.5581614971160889, 0.023137500509619713, 0.0028180000372231007 ], [ 0.21173149347305298, 0.9316884875297546, 0.6216470003128052 ], [ 0.288268506526947, 0.43168848752975464, 0.8783529996871948 ], [ 0.288268506526947, 0.5683115124702454, 0.3783529996871948 ], [ 0.21173149347305298, 0.06831149756908417, 0.12164700031280518 ], [ 0.5, 0.48354101181030273, 0.25 ], [ 0.5, 0.5164589881896973, 0.75 ], [ 0.058161500841379166, 0.47686249017715454, 0.5028179883956909 ], [ 0.44183850288391113, 0.9768624901771545, 0.9971820116043091 ], [ 0.44183850288391113, 0.023137500509619713, 0.4971820116043091 ], [ 0.058161500841379166, 0.5231375098228455, 0.0028180000372231007 ] ]
{ "a": 11.16384220123291, "b": 4.779967784881592, "c": 5.446743965148926, "alpha": 90, "beta": 101.37801361083984, "gamma": 90 }
15
Ni2O5
hard_negative
false
null
0
0.512934
-0.184899
true
[ "oxide", "metallic" ]
null
mp-1094187
[ "Mg", "La" ]
[ 57, 57, 57, 57, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0, 0.9152920246124268, 0.75 ], [ 0, 0.08470799773931503, 0.25 ], [ 0.5, 0.41529199481010437, 0.75 ], [ 0.5, 0.5847079753875732, 0.25 ], [ 0.16619600355625153, 0.581529974937439, 0.24823400378227234 ], [ 0.33380401134490967, 0.08152999728918076, 0.25176599621772766 ], [ 0.16619600355625153, 0.41846999526023865, 0.74823397397995 ], [ 0.33380401134490967, 0.918470025062561, 0.75176602602005 ], [ 0.6661959886550903, 0.08152999728918076, 0.24823400378227234 ], [ 0.8338040113449097, 0.581529974937439, 0.25176599621772766 ], [ 0.6661959886550903, 0.918470025062561, 0.74823397397995 ], [ 0.8338040113449097, 0.41846999526023865, 0.75176602602005 ] ]
{ "a": 10.351014137268066, "b": 5.809035778045654, "c": 6.460104465484619, "alpha": 90, "beta": 119.15311431884766, "gamma": 90 }
15
LaMg2
hard_negative
false
null
0
0.111155
0.004305
true
[ "metallic" ]
null
mp-1094203
[ "Mg", "La" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 12, 12, 12, 12 ]
12
2
[ [ 0.8299216628074646, 0.5882956981658936, 0.25402483344078064 ], [ 0.1700783520936966, 0.5882956981658936, 0.24597518146038055 ], [ 0.8299216628074646, 0.41170430183410645, 0.7540248036384583 ], [ 0.1700783520936966, 0.41170430183410645, 0.7459751963615417 ], [ 0.3299216628074646, 0.08829569071531296, 0.25402483344078064 ], [ 0.6700783371925354, 0.08829569071531296, 0.24597518146038055 ], [ 0.3299216628074646, 0.9117043018341064, 0.7540248036384583 ], [ 0.6700783371925354, 0.9117043018341064, 0.7459751963615417 ], [ 0, 0.9223837852478027, 0.75 ], [ 0, 0.07761622220277786, 0.25 ], [ 0.5, 0.42238378524780273, 0.75 ], [ 0.5, 0.5776162147521973, 0.25 ] ]
{ "a": 10.777451515197754, "b": 6.312069892883301, "c": 6.725626468658447, "alpha": 90, "beta": 121.9493179321289, "gamma": 90 }
15
La2Mg
hard_negative
false
null
0
0.05054
-0.016662
true
[ "metallic" ]
null
mp-1094233
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 50, 50, 50, 50, 50, 50, 50, 50 ]
12
2
[ [ 0, 0.9137570261955261, 0.75 ], [ 0.5, 0.5862429738044739, 0.25 ], [ 0.5, 0.41375699639320374, 0.75 ], [ 0, 0.08624300360679626, 0.25 ], [ 0.8350445032119751, 0.593365490436554, 0.2576799988746643 ], [ 0.6649554967880249, 0.09336549788713455, 0.2423200011253357 ], [ 0.8350445032119751, 0.40663450956344604, 0.7576799988746643 ], [ 0.6649554967880249, 0.906634509563446, 0.7423200011253357 ], [ 0.3350445032119751, 0.09336549788713455, 0.2576799988746643 ], [ 0.1649554967880249, 0.593365490436554, 0.2423200011253357 ], [ 0.3350445032119751, 0.906634509563446, 0.7576799988746643 ], [ 0.1649554967880249, 0.40663450956344604, 0.7423200011253357 ] ]
{ "a": 9.690101623535156, "b": 5.844913959503174, "c": 6.736032009124756, "alpha": 90, "beta": 125.82420349121094, "gamma": 90 }
15
MgSn2
hard_negative
false
null
0
0.060654
-0.022895
true
[ "metallic" ]
null
mp-1094307
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 12, 12, 12, 12 ]
12
2
[ [ 0.8283954858779907, 0.632251501083374, 0.2715049982070923 ], [ 0.6716045141220093, 0.13225150108337402, 0.22849500179290771 ], [ 0.8283954858779907, 0.367748498916626, 0.7715049982070923 ], [ 0.6716045141220093, 0.867748498916626, 0.7284950017929077 ], [ 0.3283954858779907, 0.13225150108337402, 0.2715049982070923 ], [ 0.17160449922084808, 0.632251501083374, 0.22849500179290771 ], [ 0.3283954858779907, 0.867748498916626, 0.7715049982070923 ], [ 0.17160449922084808, 0.367748498916626, 0.7284950017929077 ], [ 0, 0.9108150005340576, 0.75 ], [ 0.5, 0.5891849994659424, 0.25 ], [ 0.5, 0.4108150005340576, 0.75 ], [ 0, 0.08918499946594238, 0.25 ] ]
{ "a": 11.351889610290527, "b": 7.089231967926025, "c": 7.935013294219971, "alpha": 90, "beta": 125.61441802978516, "gamma": 90 }
15
Sr2Mg
hard_negative
false
null
0
0.100883
0.055803
true
[ "metallic" ]
null
mp-1094316
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.5, 0.404574990272522, 0.75 ], [ 0.5, 0.595425009727478, 0.25 ], [ 0, 0.904574990272522, 0.75 ], [ 0, 0.09542500227689743, 0.25 ], [ 0.3360525071620941, 0.08220750093460083, 0.25201600790023804 ], [ 0.6639475226402283, 0.08220750093460083, 0.24798400700092316 ], [ 0.3360525071620941, 0.9177924990653992, 0.752016007900238 ], [ 0.6639475226402283, 0.9177924990653992, 0.747983992099762 ], [ 0.8360524773597717, 0.5822075009346008, 0.25201600790023804 ], [ 0.16394749283790588, 0.5822075009346008, 0.24798400700092316 ], [ 0.8360524773597717, 0.41779249906539917, 0.752016007900238 ], [ 0.16394749283790588, 0.41779249906539917, 0.747983992099762 ] ]
{ "a": 10.57076358795166, "b": 6.123673915863037, "c": 6.765544414520264, "alpha": 90, "beta": 118.7145004272461, "gamma": 90 }
15
SrMg2
hard_negative
false
null
0
0.15834
0.068178
true
[ "metallic" ]
null
mp-1094374
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 22, 22, 22, 22 ]
12
2
[ [ 0.33370399475097656, 0.08826400339603424, 0.252267986536026 ], [ 0.6662960052490234, 0.08826400339603424, 0.2477319985628128 ], [ 0.33370399475097656, 0.911736011505127, 0.7522680163383484 ], [ 0.6662960052490234, 0.911736011505127, 0.7477319836616516 ], [ 0.8337039947509766, 0.588263988494873, 0.252267986536026 ], [ 0.16629600524902344, 0.588263988494873, 0.2477319985628128 ], [ 0.8337039947509766, 0.41173601150512695, 0.7522680163383484 ], [ 0.16629600524902344, 0.41173601150512695, 0.7477319836616516 ], [ 0.5, 0.42137300968170166, 0.75 ], [ 0.5, 0.5786269903182983, 0.25 ], [ 0, 0.9213730096817017, 0.75 ], [ 0, 0.07862699776887894, 0.25 ] ]
{ "a": 9.177085876464844, "b": 5.466122150421143, "c": 5.607180595397949, "alpha": 90, "beta": 118.2330093383789, "gamma": 90 }
15
Mg2Ti
hard_negative
false
null
0
0.256589
0.256589
true
[ "metallic" ]
null
mp-1094381
[ "Mg", "Ti" ]
[ 12, 12, 12, 12, 22, 22, 22, 22, 22, 22, 22, 22 ]
12
2
[ [ 0.5, 0.41002199053764343, 0.75 ], [ 0.5, 0.5899779796600342, 0.25 ], [ 0, 0.9100220203399658, 0.75 ], [ 0, 0.08997800201177597, 0.25 ], [ 0.3335604965686798, 0.08392050117254257, 0.24161000549793243 ], [ 0.6664394736289978, 0.08392050117254257, 0.25839000940322876 ], [ 0.3335604965686798, 0.9160795211791992, 0.7416099905967712 ], [ 0.6664394736289978, 0.9160795211791992, 0.7583900094032288 ], [ 0.8335605263710022, 0.5839204788208008, 0.24161000549793243 ], [ 0.1664395034313202, 0.5839204788208008, 0.25839000940322876 ], [ 0.8335605263710022, 0.41607949137687683, 0.7416099905967712 ], [ 0.1664395034313202, 0.41607949137687683, 0.7583900094032288 ] ]
{ "a": 8.910623550415039, "b": 5.277235984802246, "c": 5.4647603034973145, "alpha": 90, "beta": 120.85627746582031, "gamma": 90 }
15
MgTi2
hard_negative
false
null
0
0.158698
0.158698
true
[ "metallic" ]
null
mp-1094404
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0, 0.912651002407074, 0.25 ], [ 0, 0.08734899759292603, 0.75 ], [ 0.5, 0.412651002407074, 0.25 ], [ 0.5, 0.587348997592926, 0.75 ], [ 0.16649000346660614, 0.5836020112037659, 0.7476860284805298 ], [ 0.33351001143455505, 0.08360199630260468, 0.7523139715194702 ], [ 0.6664900183677673, 0.9163979887962341, 0.2476859986782074 ], [ 0.8335099816322327, 0.41639798879623413, 0.2523140013217926 ], [ 0.6664900183677673, 0.08360199630260468, 0.7476860284805298 ], [ 0.8335099816322327, 0.5836020112037659, 0.7523139715194702 ], [ 0.16649000346660614, 0.41639798879623413, 0.2476859986782074 ], [ 0.33351001143455505, 0.9163979887962341, 0.2523140013217926 ] ]
{ "a": 9.983278274536133, "b": 5.650206089019775, "c": 6.529880523681641, "alpha": 90, "beta": 120.3096923828125, "gamma": 90 }
15
YMg2
hard_negative
false
null
0
0.094746
0.031622
true
[ "metallic" ]
null
mp-1094414
[ "Mg", "Y" ]
[ 39, 39, 39, 39, 39, 39, 39, 39, 12, 12, 12, 12 ]
12
2
[ [ 0.8304035067558289, 0.5934634804725647, 0.25493699312210083 ], [ 0.6695964932441711, 0.09346350282430649, 0.24506300687789917 ], [ 0.8304035067558289, 0.4065364897251129, 0.7549369931221008 ], [ 0.6695964932441711, 0.9065365195274353, 0.7450630068778992 ], [ 0.33040350675582886, 0.09346350282430649, 0.25493699312210083 ], [ 0.16959649324417114, 0.5934634804725647, 0.24506300687789917 ], [ 0.33040350675582886, 0.9065365195274353, 0.7549369931221008 ], [ 0.16959649324417114, 0.4065364897251129, 0.7450630068778992 ], [ 0, 0.9157909750938416, 0.75 ], [ 0.5, 0.5842090249061584, 0.25 ], [ 0.5, 0.41579100489616394, 0.75 ], [ 0, 0.08420900255441666, 0.25 ] ]
{ "a": 10.407155990600586, "b": 6.036870002746582, "c": 6.672587871551514, "alpha": 90, "beta": 122.92529296875, "gamma": 90 }
15
Y2Mg
hard_negative
false
null
0
0.10052
0.050935
true
[ "metallic" ]
null
mp-1094461
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 30, 30, 30, 30, 30, 30, 30, 30 ]
12
2
[ [ 0.5, 0.4146850109100342, 0.25 ], [ 0.5, 0.5853149890899658, 0.75 ], [ 0, 0.9146850109100342, 0.25 ], [ 0, 0.08531499654054642, 0.75 ], [ 0.834819495677948, 0.5830035209655762, 0.7618110179901123 ], [ 0.665180504322052, 0.08300349861383438, 0.7381889820098877 ], [ 0.334819495677948, 0.9169964790344238, 0.2618109881877899 ], [ 0.165180504322052, 0.4169965088367462, 0.2381889969110489 ], [ 0.334819495677948, 0.08300349861383438, 0.7618110179901123 ], [ 0.165180504322052, 0.5830035209655762, 0.7381889820098877 ], [ 0.834819495677948, 0.4169965088367462, 0.2618109881877899 ], [ 0.665180504322052, 0.9169964790344238, 0.2381889969110489 ] ]
{ "a": 8.816096305847168, "b": 4.810088157653809, "c": 5.805430889129639, "alpha": 90, "beta": 123.91654205322266, "gamma": 90 }
15
MgZn2
hard_negative
false
null
0
0.09211
-0.038521
true
[ "metallic" ]
null
mp-1094468
[ "Mg", "Zn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 30, 30, 30, 30 ]
12
2
[ [ 0.8293344378471375, 0.5902095437049866, 0.2497500330209732 ], [ 0.6706655621528625, 0.09020952135324478, 0.250249981880188 ], [ 0.8293344378471375, 0.4097904860973358, 0.749750018119812 ], [ 0.6706655621528625, 0.9097904562950134, 0.750249981880188 ], [ 0.32933443784713745, 0.09020952135324478, 0.2497500330209732 ], [ 0.17066557705402374, 0.5902095437049866, 0.250249981880188 ], [ 0.32933443784713745, 0.9097904562950134, 0.749750018119812 ], [ 0.17066557705402374, 0.4097904860973358, 0.750249981880188 ], [ 0, 0.917384922504425, 0.75 ], [ 0.5, 0.582615077495575, 0.25 ], [ 0.5, 0.41738492250442505, 0.75 ], [ 0, 0.08261507004499435, 0.25 ] ]
{ "a": 8.877510070800781, "b": 5.153504848480225, "c": 5.921391010284424, "alpha": 90, "beta": 122.9039077758789, "gamma": 90 }
15
Mg2Zn
hard_negative
false
null
0
0.067501
-0.003335
true
[ "metallic" ]
null
mp-1094529
[ "Mg", "Sn" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 50, 50, 50, 50 ]
12
2
[ [ 0.6683329939842224, 0.08366400003433228, 0.2529419958591461 ], [ 0.3316670060157776, 0.08366400003433228, 0.24705800414085388 ], [ 0.1683329939842224, 0.4163359999656677, 0.7529420256614685 ], [ 0.8316670060157776, 0.4163359999656677, 0.7470579743385315 ], [ 0.1683329939842224, 0.5836640000343323, 0.2529419958591461 ], [ 0.8316670060157776, 0.5836640000343323, 0.24705800414085388 ], [ 0.6683329939842224, 0.9163359999656677, 0.7529420256614685 ], [ 0.3316670060157776, 0.9163359999656677, 0.7470579743385315 ], [ 0, 0.905538022518158, 0.75 ], [ 0.5, 0.594461977481842, 0.25 ], [ 0.5, 0.40553799271583557, 0.75 ], [ 0, 0.09446199983358383, 0.25 ] ]
{ "a": 9.696754455566406, "b": 5.674704074859619, "c": 6.179699897766113, "alpha": 90, "beta": 122.6173095703125, "gamma": 90 }
15
Mg2Sn
hard_negative
false
null
0
0.121761
-0.045338
true
[ "metallic" ]
null
mp-1094570
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 12, 12, 12, 12, 12, 12, 12, 12 ]
12
2
[ [ 0.5, 0.41239821910858154, 0.75 ], [ 0.5, 0.5876017808914185, 0.25 ], [ 0, 0.9123982191085815, 0.75 ], [ 0, 0.08760178834199905, 0.25 ], [ 0.3312929570674896, 0.08725565671920776, 0.24972859025001526 ], [ 0.16870704293251038, 0.5872556567192078, 0.25027140974998474 ], [ 0.8312929272651672, 0.41274434328079224, 0.7497285604476929 ], [ 0.6687070727348328, 0.9127443432807922, 0.7502714395523071 ], [ 0.8312929272651672, 0.5872556567192078, 0.24972859025001526 ], [ 0.6687070727348328, 0.08725565671920776, 0.25027140974998474 ], [ 0.3312929570674896, 0.9127443432807922, 0.7497285604476929 ], [ 0.16870704293251038, 0.41274434328079224, 0.7502714395523071 ] ]
{ "a": 9.369909286499023, "b": 5.401159286499023, "c": 5.985074996948242, "alpha": 90, "beta": 122.51384735107422, "gamma": 90 }
15
LiMg2
hard_negative
true
4
0
0.031591
-0.024159
true
[ "li", "metallic" ]
null
mp-1094595
[ "Mg", "Sb" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 51, 51, 51, 51 ]
12
2
[ [ 0.8273735046386719, 0.6051375269889832, 0.24410100281238556 ], [ 0.6726264953613281, 0.10513749718666077, 0.25589901208877563 ], [ 0.8273735046386719, 0.39486250281333923, 0.7441009879112244 ], [ 0.6726264953613281, 0.8948624730110168, 0.7558990120887756 ], [ 0.3273735046386719, 0.10513749718666077, 0.24410100281238556 ], [ 0.17262649536132812, 0.6051375269889832, 0.25589901208877563 ], [ 0.3273735046386719, 0.8948624730110168, 0.7441009879112244 ], [ 0.17262649536132812, 0.39486250281333923, 0.7558990120887756 ], [ 0, 0.868632972240448, 0.75 ], [ 0.5, 0.631367027759552, 0.25 ], [ 0.5, 0.3686330020427704, 0.75 ], [ 0, 0.13136699795722961, 0.25 ] ]
{ "a": 9.543002128601074, "b": 5.610454082489014, "c": 6.920366287231445, "alpha": 90, "beta": 129.6448211669922, "gamma": 90 }
15
Mg2Sb
hard_negative
false
null
0
0.173251
-0.183525
true
[ "metallic" ]
null
mp-1094607
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 12, 12, 12, 12 ]
12
2
[ [ 0.8340880274772644, 0.584071695804596, 0.7533639669418335 ], [ 0.16591200232505798, 0.584071695804596, 0.7466360330581665 ], [ 0.334087997674942, 0.915928304195404, 0.2533639669418335 ], [ 0.6659119725227356, 0.915928304195404, 0.2466360181570053 ], [ 0.334087997674942, 0.08407170325517654, 0.7533639669418335 ], [ 0.6659119725227356, 0.08407170325517654, 0.7466360330581665 ], [ 0.8340880274772644, 0.41592830419540405, 0.2533639669418335 ], [ 0.16591200232505798, 0.41592830419540405, 0.2466360181570053 ], [ 0, 0.9112225770950317, 0.25 ], [ 0.5, 0.5887774229049683, 0.75 ], [ 0.5, 0.41122254729270935, 0.25 ], [ 0, 0.08877745270729065, 0.75 ] ]
{ "a": 9.100214004516602, "b": 5.302215576171875, "c": 5.913408279418945, "alpha": 90, "beta": 121.97752380371094, "gamma": 90 }
15
Li2Mg
hard_negative
true
8
0
0.010513
-0.024296
true
[ "li", "metallic" ]
null
mp-1094634
[ "Mg", "Ga" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 31, 31, 31, 31 ]
12
2
[ [ 0.828288733959198, 0.5908012390136719, 0.7488514184951782 ], [ 0.1717112809419632, 0.5908012390136719, 0.7511485815048218 ], [ 0.328288733959198, 0.9091987609863281, 0.24885141849517822 ], [ 0.671711266040802, 0.9091987609863281, 0.2511485815048218 ], [ 0.328288733959198, 0.09080120921134949, 0.7488514184951782 ], [ 0.671711266040802, 0.09080120921134949, 0.7511485815048218 ], [ 0.828288733959198, 0.4091987907886505, 0.24885141849517822 ], [ 0.1717112809419632, 0.4091987907886505, 0.2511485815048218 ], [ 0, 0.9119707942008972, 0.25 ], [ 0.5, 0.5880292057991028, 0.75 ], [ 0.5, 0.4119708240032196, 0.25 ], [ 0, 0.08802918344736099, 0.75 ] ]
{ "a": 8.925322532653809, "b": 5.235176086425781, "c": 6.145588397979736, "alpha": 90, "beta": 124.33319854736328, "gamma": 90 }
15
Mg2Ga
hard_negative
false
null
0
0.086485
-0.030176
true
[ "metallic" ]
null
mp-1094682
[ "Mg", "Ga" ]
[ 12, 12, 12, 12, 31, 31, 31, 31, 31, 31, 31, 31 ]
12
2
[ [ 0, 0.8815093636512756, 0.75 ], [ 0.5, 0.6184906363487244, 0.25 ], [ 0.5, 0.38150936365127563, 0.75 ], [ 0, 0.11849063634872437, 0.25 ], [ 0.8387708067893982, 0.6207985281944275, 0.25122371315956116 ], [ 0.6612291932106018, 0.12079855799674988, 0.24877628684043884 ], [ 0.8387708067893982, 0.3792014420032501, 0.7512236833572388 ], [ 0.6612291932106018, 0.8792014718055725, 0.7487763166427612 ], [ 0.3387708067893982, 0.12079855799674988, 0.25122371315956116 ], [ 0.1612291783094406, 0.6207985281944275, 0.24877628684043884 ], [ 0.3387708067893982, 0.8792014718055725, 0.7512236833572388 ], [ 0.1612291783094406, 0.3792014420032501, 0.7487763166427612 ] ]
{ "a": 8.694768905639648, "b": 5.105149269104004, "c": 6.566789627075195, "alpha": 90, "beta": 131.13131713867188, "gamma": 90 }
15
MgGa2
hard_negative
false
null
0
0.04408
-0.075495
true
[ "metallic" ]
null
mp-1094694
[ "Mg", "Cd" ]
[ 12, 12, 12, 12, 48, 48, 48, 48, 48, 48, 48, 48 ]
12
2
[ [ 0.5, 0.4152332544326782, 0.75 ], [ 0.5, 0.5847667455673218, 0.25 ], [ 0, 0.9152332544326782, 0.75 ], [ 0, 0.08476673811674118, 0.25 ], [ 0.3345637917518616, 0.08742154389619827, 0.25955086946487427 ], [ 0.16543620824813843, 0.5874215364456177, 0.24044913053512573 ], [ 0.8345637917518616, 0.4125784635543823, 0.7595508694648743 ], [ 0.6654362082481384, 0.9125784635543823, 0.7404491305351257 ], [ 0.8345637917518616, 0.5874215364456177, 0.25955086946487427 ], [ 0.6654362082481384, 0.08742154389619827, 0.24044913053512573 ], [ 0.3345637917518616, 0.9125784635543823, 0.7595508694648743 ], [ 0.16543620824813843, 0.4125784635543823, 0.7404491305351257 ] ]
{ "a": 9.113951683044434, "b": 5.208466053009033, "c": 6.275965690612793, "alpha": 90, "beta": 121.52640533447266, "gamma": 90 }
15
MgCd2
hard_negative
false
null
0
0.0327
-0.030388
true
[ "metallic" ]
null
mp-1094985
[ "Mg", "Cd" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 48, 48, 48, 48 ]
12
2
[ [ 0.3307904303073883, 0.0842122808098793, 0.24735009670257568 ], [ 0.1692095696926117, 0.5842123031616211, 0.2526499032974243 ], [ 0.8307904005050659, 0.4157877266407013, 0.7473500967025757 ], [ 0.6692095994949341, 0.9157876968383789, 0.7526499032974243 ], [ 0.8307904005050659, 0.5842123031616211, 0.24735009670257568 ], [ 0.6692095994949341, 0.0842122808098793, 0.2526499032974243 ], [ 0.3307904303073883, 0.9157876968383789, 0.7473500967025757 ], [ 0.1692095696926117, 0.4157877266407013, 0.7526499032974243 ], [ 0.5, 0.4151664078235626, 0.75 ], [ 0.5, 0.584833562374115, 0.25 ], [ 0, 0.915166437625885, 0.75 ], [ 0, 0.08483357727527618, 0.25 ] ]
{ "a": 9.295663833618164, "b": 5.309260368347168, "c": 6.15043830871582, "alpha": 90, "beta": 122.67304229736328, "gamma": 90 }
15
Mg2Cd
hard_negative
false
null
0
0.027555
-0.037901
true
[ "metallic" ]
null
mp-1095665
[ "O", "Ca" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
24
2
[ [ 0.7442169785499573, 0.6189630031585693, 0.7420179843902588 ], [ 0.25578299164772034, 0.6189630031585693, 0.7579820156097412 ], [ 0.7442169785499573, 0.38103699684143066, 0.24201799929141998 ], [ 0.25578299164772034, 0.38103699684143066, 0.2579819858074188 ], [ 0.24421699345111847, 0.11896300315856934, 0.7420179843902588 ], [ 0.7557830214500427, 0.11896300315856934, 0.7579820156097412 ], [ 0.24421699345111847, 0.8810369968414307, 0.24201799929141998 ], [ 0.7557830214500427, 0.8810369968414307, 0.2579819858074188 ], [ 0.9018650054931641, 0.3733479976654053, 0.00016999999934341758 ], [ 0.09813500195741653, 0.3733479976654053, 0.4998300075531006 ], [ 0.11329499632120132, 0.14085599780082703, 0.0026259999722242355 ], [ 0.8867049813270569, 0.14085599780082703, 0.4973739981651306 ], [ 0.09813500195741653, 0.6266520023345947, 0.9998300075531006 ], [ 0.9018650054931641, 0.6266520023345947, 0.5001699924468994 ], [ 0.8867049813270569, 0.8591439723968506, 0.9973739981651306 ], [ 0.11329499632120132, 0.8591439723968506, 0.5026260018348694 ], [ 0.40186500549316406, 0.8733479976654053, 0.00016999999934341758 ], [ 0.5981349945068359, 0.8733479976654053, 0.4998300075531006 ], [ 0.6132950186729431, 0.6408560276031494, 0.0026259999722242355 ], [ 0.3867050111293793, 0.6408560276031494, 0.4973739981651306 ], [ 0.5981349945068359, 0.12665200233459473, 0.9998300075531006 ], [ 0.40186500549316406, 0.12665200233459473, 0.5001699924468994 ], [ 0.3867050111293793, 0.359144002199173, 0.9973739981651306 ], [ 0.6132950186729431, 0.359144002199173, 0.5026260018348694 ] ]
{ "a": 7.40595006942749, "b": 7.335579872131348, "c": 7.039986610412598, "alpha": 90, "beta": 117.15266418457031, "gamma": 90 }
15
CaO2
hard_negative
false
null
0
0.283354
-1.923206
true
[ "oxide", "metallic" ]
null
mp-1096903
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
24
2
[ [ 0.18703749775886536, 0.1296824961900711, 0.3125990033149719 ], [ 0.31296250224113464, 0.6296824812889099, 0.18740099668502808 ], [ 0.8129624724388123, 0.8703175187110901, 0.6874009966850281 ], [ 0.6870375275611877, 0.3703174889087677, 0.8125990033149719 ], [ 0.6870375275611877, 0.6296824812889099, 0.3125990033149719 ], [ 0.8129624724388123, 0.1296824961900711, 0.18740099668502808 ], [ 0.31296250224113464, 0.3703174889087677, 0.6874009966850281 ], [ 0.18703749775886536, 0.8703175187110901, 0.8125990033149719 ], [ 0.75, 0.25, 0 ], [ 0.75, 0.75, 0.5 ], [ 0.8028749823570251, 0.6248189806938171, 0.8039820194244385 ], [ 0.6971250176429749, 0.12481900304555893, 0.6960179805755615 ], [ 0.19712500274181366, 0.3751809895038605, 0.19601799547672272 ], [ 0.30287501215934753, 0.8751810193061829, 0.3039819896221161 ], [ 0.5, 0.5272349715232849, 0.25 ], [ 0.5, 0.4727649986743927, 0.75 ], [ 0.25, 0.75, 0 ], [ 0.25, 0.25, 0.5 ], [ 0.30287501215934753, 0.12481900304555893, 0.8039820194244385 ], [ 0.19712500274181366, 0.6248189806938171, 0.6960179805755615 ], [ 0.6971250176429749, 0.8751810193061829, 0.19601799547672272 ], [ 0.8028749823570251, 0.3751809895038605, 0.3039819896221161 ], [ 0, 0.02723499946296215, 0.25 ], [ 0, 0.9727650284767151, 0.75 ] ]
{ "a": 9.687682151794434, "b": 5.161757946014404, "c": 9.458306312561035, "alpha": 90, "beta": 115.36791229248047, "gamma": 90 }
15
CrN2
hard_negative
false
null
0
0.386392
-0.113066
true
[ "metallic" ]
null
mp-1096907
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
36
2
[ [ 0, 0.976589024066925, 0.25 ], [ 0, 0.02341100014746189, 0.75 ], [ 0.16862249374389648, 0.2533715069293976, 0.6591609716415405 ], [ 0.3313775062561035, 0.7533714771270752, 0.8408390283584595 ], [ 0.8313775062561035, 0.7466285228729248, 0.3408389985561371 ], [ 0.6686224937438965, 0.24662849307060242, 0.15916100144386292 ], [ 0.5, 0.47658899426460266, 0.25 ], [ 0.5, 0.523410975933075, 0.75 ], [ 0.6686224937438965, 0.7533714771270752, 0.6591609716415405 ], [ 0.8313775062561035, 0.2533715069293976, 0.8408390283584595 ], [ 0.3313775062561035, 0.24662849307060242, 0.3408389985561371 ], [ 0.16862249374389648, 0.7466285228729248, 0.15916100144386292 ], [ 0.2826314866542816, 0.06208350136876106, 0.8014500141143799 ], [ 0.2173684984445572, 0.5620834827423096, 0.6985499858856201 ], [ 0.717368483543396, 0.9379165172576904, 0.1985500007867813 ], [ 0.782631516456604, 0.43791648745536804, 0.3014500141143799 ], [ 0.09877649694681168, 0.16207049787044525, 0.43691501021385193 ], [ 0.9012234807014465, 0.16207049787044525, 0.06308499723672867 ], [ 0.9012234807014465, 0.8379294872283936, 0.5630850195884705 ], [ 0.09877649694681168, 0.8379294872283936, 0.9369149804115295 ], [ 0.07352550327777863, 0.2045765072107315, 0.7040370106697083 ], [ 0.9264745116233826, 0.2045765072107315, 0.7959629893302917 ], [ 0.9264745116233826, 0.7954235076904297, 0.29596298933029175 ], [ 0.07352550327777863, 0.7954235076904297, 0.20403699576854706 ], [ 0.782631516456604, 0.5620834827423096, 0.8014500141143799 ], [ 0.717368483543396, 0.06208350136876106, 0.6985499858856201 ], [ 0.2173684984445572, 0.43791648745536804, 0.1985500007867813 ], [ 0.2826314866542816, 0.9379165172576904, 0.3014500141143799 ], [ 0.5987765192985535, 0.6620705127716064, 0.43691501021385193 ], [ 0.4012235105037689, 0.6620705127716064, 0.06308499723672867 ], [ 0.4012235105037689, 0.33792948722839355, 0.5630850195884705 ], [ 0.5987765192985535, 0.33792948722839355, 0.9369149804115295 ], [ 0.5735254883766174, 0.7045764923095703, 0.7040370106697083 ], [ 0.42647451162338257, 0.7045764923095703, 0.7959629893302917 ], [ 0.42647451162338257, 0.2954235076904297, 0.29596298933029175 ], [ 0.5735254883766174, 0.2954235076904297, 0.20403699576854706 ] ]
{ "a": 14.918434143066406, "b": 5.401095867156982, "c": 9.458918571472168, "alpha": 90, "beta": 129.1360321044922, "gamma": 90 }
15
CrN2
hard_negative
false
null
0
0.381483
-0.117975
true
[ "metallic" ]
null
mp-1096908
[ "N", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
48
2
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{ "a": 7.787129878997803, "b": 13.466496467590332, "c": 7.80426549911499, "alpha": 90, "beta": 119.9030990600586, "gamma": 90 }
15
CrN2
general_inorganic
false
null
0.1171
0.382306
-0.117152
false
null
null
mp-1096965
[ "N", "Cr" ]
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168
2
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{ "a": 26.993549346923828, "b": 5.60289192199707, "c": 26.62893295288086, "alpha": 90, "beta": 107.99849700927734, "gamma": 90 }
15
CrN2
hard_negative
false
null
0.0995
0.390246
-0.109212
false
null
null
mp-1097017
[ "K", "Fe" ]
[ 19, 19, 19, 19, 26, 26, 26, 26 ]
8
2
[ [ 0.5, 0.33642899990081787, 0.25 ], [ 0.5, 0.6635710000991821, 0.75 ], [ 0, 0.8364289999008179, 0.25 ], [ 0, 0.16357100009918213, 0.75 ], [ 0.5, 0.9768790006637573, 0.25 ], [ 0.5, 0.023120999336242676, 0.75 ], [ 0, 0.4768790006637573, 0.25 ], [ 0, 0.5231209993362427, 0.75 ] ]
{ "a": 6.47625207901001, "b": 10.067658424377441, "c": 4.415274620056152, "alpha": 90, "beta": 107.16382598876953, "gamma": 90 }
15
KFe
hard_negative
false
null
0
1.026204
1.026204
true
[ "metallic" ]
null
mp-1097055
[ "K", "La" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 19, 57, 57, 57, 57, 57, 57, 57, 57 ]
28
2
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{ "a": 20.135894775390625, "b": 7.175104141235352, "c": 12.714868545532227, "alpha": 90, "beta": 108.13484191894531, "gamma": 90 }
15
K5La2
hard_negative
false
null
0
0.442717
0.442717
true
[ "metallic" ]
null
mp-1100786
[ "Ni", "As" ]
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76
2
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{ "a": 9.63576602935791, "b": 9.639755249023438, "c": 11.168471336364746, "alpha": 90, "beta": 102.38324737548828, "gamma": 90 }
15
Ni11As8
hard_negative
false
null
0
0.00073
-0.307205
true
[ "metallic" ]
null
mp-1102672
[ "Al", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 13, 13, 13, 13, 13, 13, 13, 13 ]
24
2
[ [ 0.40779250860214233, 0.6503744721412659, 0.8935559988021851 ], [ 0.5922074913978577, 0.6503744721412659, 0.6064440011978149 ], [ 0.5922074913978577, 0.34962549805641174, 0.10644400119781494 ], [ 0.40779250860214233, 0.34962549805641174, 0.39355599880218506 ], [ 0.6648359894752502, 0.9925240278244019, 0.4159030020236969 ], [ 0.33516401052474976, 0.9925240278244019, 0.0840969979763031 ], [ 0.33516401052474976, 0.007476000115275383, 0.5840970277786255 ], [ 0.6648359894752502, 0.007476000115275383, 0.9159029722213745 ], [ 0.9077925086021423, 0.15037450194358826, 0.8935559988021851 ], [ 0.09220749884843826, 0.15037450194358826, 0.6064440011978149 ], [ 0.09220749884843826, 0.8496255278587341, 0.10644400119781494 ], [ 0.9077925086021423, 0.8496255278587341, 0.39355599880218506 ], [ 0.16483600437641144, 0.49252399802207947, 0.4159030020236969 ], [ 0.8351640105247498, 0.49252399802207947, 0.0840969979763031 ], [ 0.8351640105247498, 0.5074759721755981, 0.5840970277786255 ], [ 0.16483600437641144, 0.5074759721755981, 0.9159029722213745 ], [ 0.33087050914764404, 0.7006044983863831, 0.3467859923839569 ], [ 0.669129490852356, 0.7006044983863831, 0.1532139927148819 ], [ 0.669129490852356, 0.29939550161361694, 0.6532139778137207 ], [ 0.33087050914764404, 0.29939550161361694, 0.8467860221862793 ], [ 0.830870509147644, 0.20060449838638306, 0.3467859923839569 ], [ 0.16912950575351715, 0.20060449838638306, 0.1532139927148819 ], [ 0.16912950575351715, 0.7993955016136169, 0.6532139778137207 ], [ 0.830870509147644, 0.7993955016136169, 0.8467860221862793 ] ]
{ "a": 14.780495643615723, "b": 9.74913215637207, "c": 7.515154838562012, "alpha": 90, "beta": 119.23123168945312, "gamma": 90 }
15
Sr2Al
hard_negative
false
null
0
0.129914
-0.017279
true
[ "metallic" ]
null
mp-1103570
[ "Ca", "Pt" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 78, 78, 78, 78, 78, 78, 78, 78 ]
28
2
[ [ 0.911013126373291, 0.10860315710306168, 0.5820833444595337 ], [ 0.588986873626709, 0.6086031794548035, 0.9179166555404663 ], [ 0.588986873626709, 0.3913968503475189, 0.4179166555404663 ], [ 0.911013126373291, 0.8913968205451965, 0.0820833295583725 ], [ 0.7827744483947754, 0.5790326595306396, 0.6779562830924988 ], [ 0.7172255516052246, 0.07903267443180084, 0.8220437169075012 ], [ 0.7172255516052246, 0.9209673404693604, 0.32204368710517883 ], [ 0.7827744483947754, 0.42096731066703796, 0.17795631289482117 ], [ 0, 0.5726838707923889, 0.75 ], [ 0, 0.42731615900993347, 0.25 ], [ 0.411013126373291, 0.6086031794548035, 0.5820833444595337 ], [ 0.08898688107728958, 0.10860315710306168, 0.9179166555404663 ], [ 0.08898688107728958, 0.8913968205451965, 0.4179166555404663 ], [ 0.411013126373291, 0.3913968503475189, 0.0820833295583725 ], [ 0.2827744483947754, 0.07903267443180084, 0.6779562830924988 ], [ 0.2172255516052246, 0.5790326595306396, 0.8220437169075012 ], [ 0.2172255516052246, 0.42096731066703796, 0.32204368710517883 ], [ 0.2827744483947754, 0.9209673404693604, 0.17795631289482117 ], [ 0.5, 0.07268384844064713, 0.75 ], [ 0.5, 0.9273161292076111, 0.25 ], [ 0.8892741203308105, 0.28664660453796387, 0.9164633750915527 ], [ 0.6107258796691895, 0.7866466045379639, 0.5835366249084473 ], [ 0.6107258796691895, 0.21335339546203613, 0.08353661000728607 ], [ 0.8892741203308105, 0.7133533954620361, 0.4164634048938751 ], [ 0.38927415013313293, 0.7866466045379639, 0.9164633750915527 ], [ 0.11072585731744766, 0.28664660453796387, 0.5835366249084473 ], [ 0.11072585731744766, 0.7133533954620361, 0.08353661000728607 ], [ 0.38927415013313293, 0.21335339546203613, 0.4164634048938751 ] ]
{ "a": 16.148557662963867, "b": 6.664432525634766, "c": 7.645669460296631, "alpha": 90, "beta": 97.40840148925781, "gamma": 90 }
15
Ca5Pt2
hard_negative
false
null
0
0
-0.735855
true
[ "metallic" ]
null