mp_id
stringlengths
4
38
elements
listlengths
1
10
atomic_numbers
listlengths
1
200
num_atoms
int32
1
200
num_elements
int32
1
10
fractional_coords
listlengths
1
200
lattice
dict
spacegroup_number
int32
0
230
reduced_formula
stringlengths
1
24
tier
stringclasses
3 values
is_li_containing
bool
2 classes
num_li_atoms
int32
0
104
band_gap
float32
0
17.9
energy_above_hull
float32
0
9.71
formation_energy_per_atom
float32
-5.15
8.99
is_metal
bool
2 classes
source_tags
listlengths
1
5
source
stringclasses
4 values
mp-1098707
[ "Se", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
48
2
[ [ 0.6443904042243958, 0.14439038932323456, 0.8121336102485657 ], [ 0.8556095957756042, 0.35560962557792664, 0.3121336102485657 ], [ 0.8556095957756042, 0.6443904042243958, 0.8121336102485657 ], [ 0.6443904042243958, 0.8556095957756042, 0.3121336102485657 ], [ 0.6443904042243958, 0.8556095957756042, 0.6878663897514343 ], [ 0.8556095957756042, 0.6443904042243958, 0.18786637485027313 ], [ 0.6443904042243958, 0.14439038932323456, 0.18786637485027313 ], [ 0.8556095957756042, 0.35560962557792664, 0.6878663897514343 ], [ 0.14439038932323456, 0.6443904042243958, 0.3121336102485657 ], [ 0.35560962557792664, 0.8556095957756042, 0.8121336102485657 ], [ 0.35560962557792664, 0.14439038932323456, 0.3121336102485657 ], [ 0.14439038932323456, 0.35560962557792664, 0.8121336102485657 ], [ 0.14439038932323456, 0.35560962557792664, 0.18786637485027313 ], [ 0.35560962557792664, 0.14439038932323456, 0.6878663897514343 ], [ 0.14439038932323456, 0.6443904042243958, 0.6878663897514343 ], [ 0.35560962557792664, 0.8556095957756042, 0.18786637485027313 ], [ 0.14322799444198608, 0.6432279944419861, 0.5 ], [ 0.8567720055580139, 0.3567720055580139, 0.5 ], [ 0.8567720055580139, 0.6432279944419861, 0 ], [ 0.6432279944419861, 0.8567720055580139, 0.5 ], [ 0.6861913204193115, 0, 0.25 ], [ 0.8138086795806885, 0.5, 0.75 ], [ 0.3138086795806885, 0, 0.75 ], [ 0.18619132041931152, 0.5, 0.25 ], [ 0.5, 0.8138086795806885, 0.25 ], [ 0, 0.6861913204193115, 0.75 ], [ 0, 0.6861913204193115, 0.25 ], [ 0.5, 0.8138086795806885, 0.75 ], [ 0.75, 0.25, 0.25 ], [ 0.75, 0.25, 0.75 ], [ 0.75, 0.75, 0.25 ], [ 0.75, 0.75, 0.75 ], [ 0.6432279944419861, 0.14322799444198608, 0 ], [ 0.3567720055580139, 0.8567720055580139, 0 ], [ 0.3567720055580139, 0.14322799444198608, 0.5 ], [ 0.14322799444198608, 0.3567720055580139, 0 ], [ 0.18619132041931152, 0.5, 0.75 ], [ 0.3138086795806885, 0, 0.25 ], [ 0.8138086795806885, 0.5, 0.25 ], [ 0.6861913204193115, 0, 0.75 ], [ 0, 0.3138086795806885, 0.75 ], [ 0.5, 0.18619132041931152, 0.25 ], [ 0.5, 0.18619132041931152, 0.75 ], [ 0, 0.3138086795806885, 0.25 ], [ 0.25, 0.75, 0.75 ], [ 0.25, 0.75, 0.25 ], [ 0.25, 0.25, 0.75 ], [ 0.25, 0.25, 0.25 ] ]
{ "a": 17.0510196685791, "b": 17.0510196685791, "c": 14.43358325958252, "alpha": 90, "beta": 90, "gamma": 90 }
140
CeSe2
general_inorganic
false
null
1.0112
0.548626
-1.390502
false
null
null
mp-1100783
[ "Mg", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 12, 12, 12, 12 ]
12
2
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{ "a": 8.692879676818848, "b": 8.692879676818848, "c": 7.109005451202393, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sr2Mg
hard_negative
false
null
0
0.060351
0.01527
true
[ "metallic" ]
null
mp-1101251
[ "Pt", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 78, 78, 78, 78 ]
12
2
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{ "a": 7.3668999671936035, "b": 7.3668999671936035, "c": 5.6468400955200195, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tl2Pt
hard_negative
false
null
0
0.069244
-0.037055
true
[ "metallic" ]
null
mp-1105020
[ "Co", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 27, 27, 27, 27 ]
28
2
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{ "a": 10.556983947753906, "b": 10.556983947753906, "c": 5.18809700012207, "alpha": 90, "beta": 90, "gamma": 90 }
140
Pu6Co
hard_negative
false
null
0
0.564794
0.543429
true
[ "metallic" ]
null
mp-1105285
[ "V", "Ge" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
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{ "a": 9.575752258300781, "b": 9.575752258300781, "c": 4.8530659675598145, "alpha": 90, "beta": 90, "gamma": 90 }
140
V5Ge3
hard_negative
false
null
0
0
-0.370239
true
[ "metallic" ]
null
mp-1105464
[ "Fe", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 26, 26, 26, 26 ]
28
2
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{ "a": 10.182964324951172, "b": 10.182964324951172, "c": 5.68625020980835, "alpha": 90, "beta": 90, "gamma": 90 }
140
Pu6Fe
hard_negative
false
null
0
0.487438
0.487438
true
[ "metallic" ]
null
mp-1105651
[ "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, 78, 78, 78, 78 ]
32
2
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{ "a": 11.432774543762207, "b": 11.432774543762207, "c": 5.957046985626221, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ca5Pt3
hard_negative
false
null
0
0.029013
-0.843486
true
[ "metallic" ]
null
mp-1105755
[ "Nd", "Tl" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
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{ "a": 12.602540016174316, "b": 12.602540016174316, "c": 6.358232021331787, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nd5Tl3
hard_negative
false
null
0
0
-0.315518
true
[ "metallic" ]
null
mp-1105764
[ "Si", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
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{ "a": 7.893192768096924, "b": 7.893192768096924, "c": 13.959172248840332, "alpha": 90, "beta": 90, "gamma": 90 }
140
Pr5Si3
hard_negative
false
null
0
0.000643
-0.536271
true
[ "metallic" ]
null
mp-1105771
[ "Tb", "Tl" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
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{ "a": 8.095586776733398, "b": 8.095586776733398, "c": 14.565374374389648, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tb5Tl3
hard_negative
false
null
0
0.027826
-0.275689
true
[ "metallic" ]
null
mp-1105805
[ "Ga", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
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{ "a": 12.45672607421875, "b": 12.45672607421875, "c": 5.818544864654541, "alpha": 90, "beta": 90, "gamma": 90 }
140
Pr5Ga3
hard_negative
false
null
0
0.015736
-0.509489
true
[ "metallic" ]
null
mp-1105936
[ "Si", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.17276549339294434, 0.6727654933929443, 0.5 ], [ 0.8272345066070557, 0.32723450660705566, 0.5 ], [ 0.17276549339294434, 0.32723450660705566, 0 ], [ 0.8272345066070557, 0.6727654933929443, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6727654933929443, 0.17276549339294434, 0 ], [ 0.32723450660705566, 0.8272345066070557, 0 ], [ 0.6727654933929443, 0.8272345066070557, 0.5 ], [ 0.32723450660705566, 0.17276549339294434, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.06974949687719345, 0.23474650084972382, 0.5 ], [ 0.9302505254745483, 0.765253484249115, 0.5 ], [ 0.06974949687719345, 0.765253484249115, 0 ], [ 0.9302505254745483, 0.23474650084972382, 0 ], [ 0.2652535140514374, 0.5697494745254517, 0 ], [ 0.734746515750885, 0.43025049567222595, 0 ], [ 0.734746515750885, 0.5697494745254517, 0.5 ], [ 0.2652535140514374, 0.43025049567222595, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.5697494745254517, 0.734746515750885, 0 ], [ 0.43025049567222595, 0.2652535140514374, 0 ], [ 0.5697494745254517, 0.2652535140514374, 0.5 ], [ 0.43025049567222595, 0.734746515750885, 0.5 ], [ 0.765253484249115, 0.06974949687719345, 0.5 ], [ 0.23474650084972382, 0.9302505254745483, 0.5 ], [ 0.23474650084972382, 0.06974949687719345, 0 ], [ 0.765253484249115, 0.9302505254745483, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ] ]
{ "a": 9.271424293518066, "b": 9.271424293518066, "c": 4.7097039222717285, "alpha": 90, "beta": 90, "gamma": 90 }
140
Cr3Si5
hard_negative
false
null
0
0.529167
0.283632
true
[ "metallic" ]
null
mp-1105948
[ "Sn", "Ce" ]
[ 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 58, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.17333850264549255, 0.6733384728431702, 0.3441775143146515 ], [ 0.8266615271568298, 0.32666149735450745, 0.3441775143146515 ], [ 0.32666149735450745, 0.17333850264549255, 0.3441775143146515 ], [ 0.6733384728431702, 0.8266615271568298, 0.3441775143146515 ], [ 0.32666149735450745, 0.8266615271568298, 0.1558225005865097 ], [ 0.6733384728431702, 0.17333850264549255, 0.1558225005865097 ], [ 0.17333850264549255, 0.32666149735450745, 0.1558225005865097 ], [ 0.8266615271568298, 0.6733384728431702, 0.1558225005865097 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6733384728431702, 0.17333850264549255, 0.8441774845123291 ], [ 0.32666149735450745, 0.8266615271568298, 0.8441774845123291 ], [ 0.8266615271568298, 0.6733384728431702, 0.8441774845123291 ], [ 0.17333850264549255, 0.32666149735450745, 0.8441774845123291 ], [ 0.8266615271568298, 0.32666149735450745, 0.6558225154876709 ], [ 0.17333850264549255, 0.6733384728431702, 0.6558225154876709 ], [ 0.6733384728431702, 0.8266615271568298, 0.6558225154876709 ], [ 0.32666149735450745, 0.17333850264549255, 0.6558225154876709 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.3722369968891144, 0.8722370266914368, 0.5 ], [ 0.6277629733085632, 0.12776300311088562, 0.5 ], [ 0.12776300311088562, 0.3722369968891144, 0.5 ], [ 0.8722370266914368, 0.6277629733085632, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.8722370266914368, 0.3722369968891144, 0 ], [ 0.12776300311088562, 0.6277629733085632, 0 ], [ 0.6277629733085632, 0.8722370266914368, 0 ], [ 0.3722369968891144, 0.12776300311088562, 0 ] ]
{ "a": 8.339434623718262, "b": 8.339434623718262, "c": 13.620389938354492, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ce5Sn3
hard_negative
false
null
0
0.025248
-0.504619
true
[ "metallic" ]
null
mp-1105959
[ "Si", "Re" ]
[ 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 75, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.5732020139694214, 0.7234650254249573, 0.5 ], [ 0.4267979860305786, 0.2765350043773651, 0.5 ], [ 0.5732020139694214, 0.2765350043773651, 0 ], [ 0.4267979860305786, 0.7234650254249573, 0 ], [ 0.7765349745750427, 0.07320199906826019, 0 ], [ 0.2234649956226349, 0.9267979860305786, 0 ], [ 0.2234649956226349, 0.07320199906826019, 0.5 ], [ 0.7765349745750427, 0.9267979860305786, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.07320199906826019, 0.2234649956226349, 0 ], [ 0.9267979860305786, 0.7765349745750427, 0 ], [ 0.07320199906826019, 0.7765349745750427, 0.5 ], [ 0.9267979860305786, 0.2234649956226349, 0.5 ], [ 0.2765350043773651, 0.5732020139694214, 0.5 ], [ 0.7234650254249573, 0.4267979860305786, 0.5 ], [ 0.7234650254249573, 0.5732020139694214, 0 ], [ 0.2765350043773651, 0.4267979860305786, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ], [ 0.6705870032310486, 0.17058700323104858, 0.5 ], [ 0.3294129967689514, 0.8294129967689514, 0.5 ], [ 0.6705870032310486, 0.8294129967689514, 0 ], [ 0.3294129967689514, 0.17058700323104858, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.17058700323104858, 0.6705870032310486, 0 ], [ 0.8294129967689514, 0.3294129967689514, 0 ], [ 0.17058700323104858, 0.3294129967689514, 0.5 ], [ 0.8294129967689514, 0.6705870032310486, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 9.464900016784668, "b": 9.464900016784668, "c": 4.954042911529541, "alpha": 90, "beta": 90, "gamma": 90 }
140
Re5Si3
hard_negative
false
null
0
0.158302
-0.063528
true
[ "metallic" ]
null
mp-1106120
[ "Sr", "Tl" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.17046399414539337, 0.6704639792442322, 0.3543440103530884 ], [ 0.8295360207557678, 0.32953599095344543, 0.3543440103530884 ], [ 0.32953599095344543, 0.17046399414539337, 0.3543440103530884 ], [ 0.6704639792442322, 0.8295360207557678, 0.3543440103530884 ], [ 0.32953599095344543, 0.8295360207557678, 0.14565600454807281 ], [ 0.6704639792442322, 0.17046399414539337, 0.14565600454807281 ], [ 0.17046399414539337, 0.32953599095344543, 0.14565600454807281 ], [ 0.8295360207557678, 0.6704639792442322, 0.14565600454807281 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6704639792442322, 0.17046399414539337, 0.8543440103530884 ], [ 0.32953599095344543, 0.8295360207557678, 0.8543440103530884 ], [ 0.8295360207557678, 0.6704639792442322, 0.8543440103530884 ], [ 0.17046399414539337, 0.32953599095344543, 0.8543440103530884 ], [ 0.8295360207557678, 0.32953599095344543, 0.6456559896469116 ], [ 0.17046399414539337, 0.6704639792442322, 0.6456559896469116 ], [ 0.6704639792442322, 0.8295360207557678, 0.6456559896469116 ], [ 0.32953599095344543, 0.17046399414539337, 0.6456559896469116 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.3766869902610779, 0.8766869902610779, 0.5 ], [ 0.6233130097389221, 0.12331300228834152, 0.5 ], [ 0.12331300228834152, 0.3766869902610779, 0.5 ], [ 0.8766869902610779, 0.6233130097389221, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.8766869902610779, 0.3766869902610779, 0 ], [ 0.12331300228834152, 0.6233130097389221, 0 ], [ 0.6233130097389221, 0.8766869902610779, 0 ], [ 0.3766869902610779, 0.12331300228834152, 0 ] ]
{ "a": 8.991735458374023, "b": 8.991735458374023, "c": 15.816617965698242, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sr5Tl3
hard_negative
false
null
0
0.001376
-0.369173
true
[ "metallic" ]
null
mp-1106252
[ "Ga", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.6745744347572327, 0.17457440495491028, 0.3512057960033417 ], [ 0.3254255950450897, 0.8254255652427673, 0.3512057960033417 ], [ 0.8254255652427673, 0.6745744347572327, 0.3512057960033417 ], [ 0.17457440495491028, 0.3254255950450897, 0.3512057960033417 ], [ 0.8254255652427673, 0.3254255950450897, 0.14879418909549713 ], [ 0.17457440495491028, 0.6745744347572327, 0.14879418909549713 ], [ 0.6745744347572327, 0.8254255652427673, 0.14879418909549713 ], [ 0.3254255950450897, 0.17457440495491028, 0.14879418909549713 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.17457440495491028, 0.6745744347572327, 0.8512058258056641 ], [ 0.8254255652427673, 0.3254255950450897, 0.8512058258056641 ], [ 0.3254255950450897, 0.17457440495491028, 0.8512058258056641 ], [ 0.6745744347572327, 0.8254255652427673, 0.8512058258056641 ], [ 0.3254255950450897, 0.8254255652427673, 0.6487941741943359 ], [ 0.6745744347572327, 0.17457440495491028, 0.6487941741943359 ], [ 0.17457440495491028, 0.3254255950450897, 0.6487941741943359 ], [ 0.8254255652427673, 0.6745744347572327, 0.6487941741943359 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.8840973973274231, 0.3840973973274231, 0.5 ], [ 0.6159026026725769, 0.1159026026725769, 0 ], [ 0.1159026026725769, 0.3840973973274231, 0 ], [ 0.8840973973274231, 0.6159026026725769, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.3840973973274231, 0.8840973973274231, 0 ], [ 0.1159026026725769, 0.6159026026725769, 0.5 ], [ 0.6159026026725769, 0.8840973973274231, 0.5 ], [ 0.3840973973274231, 0.1159026026725769, 0.5 ] ]
{ "a": 7.876954555511475, "b": 7.876954555511475, "c": 14.555686950683594, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nd5Ga3
hard_negative
false
null
0
0.008376
-0.530081
true
[ "metallic" ]
null
mp-1113
[ "B", "W" ]
[ 5, 5, 5, 5, 74, 74, 74, 74, 74, 74, 74, 74 ]
12
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.6703068614006042, 0.8296931385993958, 0 ], [ 0.8296931385993958, 0.32969310879707336, 0 ], [ 0.8296931385993958, 0.6703068614006042, 0.5 ], [ 0.6703068614006042, 0.17030687630176544, 0.5 ], [ 0.17030687630176544, 0.32969310879707336, 0.5 ], [ 0.32969310879707336, 0.8296931385993958, 0.5 ], [ 0.32969310879707336, 0.17030687630176544, 0 ], [ 0.17030687630176544, 0.6703068614006042, 0 ] ]
{ "a": 5.567168235778809, "b": 5.567168235778809, "c": 4.765879154205322, "alpha": 90, "beta": 90, "gamma": 90 }
140
BW2
hard_negative
false
null
0
0
-0.245683
true
[ "metallic" ]
null
mp-1120757
[ "V", "Bi" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83, 83 ]
32
2
[ [ 0.4217660129070282, 0.22564299404621124, 0 ], [ 0.5782340168952942, 0.77435702085495, 0 ], [ 0.72564297914505, 0.078234001994133, 0.5 ], [ 0.27435699105262756, 0.9217659831047058, 0.5 ], [ 0.5782340168952942, 0.22564299404621124, 0.5 ], [ 0.72564297914505, 0.9217659831047058, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.4217660129070282, 0.77435702085495, 0.5 ], [ 0.27435699105262756, 0.078234001994133, 0 ], [ 0.9217659831047058, 0.72564297914505, 0.5 ], [ 0.078234001994133, 0.27435699105262756, 0.5 ], [ 0.22564299404621124, 0.5782340168952942, 0 ], [ 0.77435702085495, 0.4217660129070282, 0 ], [ 0.078234001994133, 0.72564297914505, 0 ], [ 0.22564299404621124, 0.4217660129070282, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.9217659831047058, 0.27435699105262756, 0 ], [ 0.77435702085495, 0.5782340168952942, 0.5 ], [ 0.6732249855995178, 0.8267750144004822, 0.5 ], [ 0.3267750144004822, 0.8267750144004822, 0 ], [ 0.6732249855995178, 0.17322500050067902, 0 ], [ 0.3267750144004822, 0.17322500050067902, 0.5 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.17322500050067902, 0.3267750144004822, 0 ], [ 0.8267750144004822, 0.3267750144004822, 0.5 ], [ 0.17322500050067902, 0.6732249855995178, 0.5 ], [ 0.8267750144004822, 0.6732249855995178, 0 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 10.545382499694824, "b": 10.545382499694824, "c": 5.682332992553711, "alpha": 90, "beta": 90, "gamma": 90 }
140
V5Bi3
hard_negative
false
null
0
0.448036
0.448036
true
[ "metallic" ]
null
mp-11278
[ "Be", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 4, 4, 4, 4 ]
12
2
[ [ 0.339799702167511, 0.16020028293132782, 0 ], [ 0.660200297832489, 0.16020028293132782, 0.5 ], [ 0.339799702167511, 0.839799702167511, 0.5 ], [ 0.660200297832489, 0.839799702167511, 0 ], [ 0.839799702167511, 0.660200297832489, 0.5 ], [ 0.16020028293132782, 0.660200297832489, 0 ], [ 0.839799702167511, 0.339799702167511, 0 ], [ 0.16020028293132782, 0.339799702167511, 0.5 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.0188984870910645, "b": 6.0188984870910645, "c": 4.9023118019104, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ta2Be
hard_negative
false
null
0
0
-0.154192
true
[ "metallic" ]
null
mp-1148
[ "Pd", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 46, 46, 46, 46 ]
12
2
[ [ 0.6620455384254456, 0.16204550862312317, 0.5 ], [ 0.6620455384254456, 0.8379544615745544, 0 ], [ 0.33795449137687683, 0.16204550862312317, 0 ], [ 0.33795449137687683, 0.8379544615745544, 0.5 ], [ 0.16204550862312317, 0.6620455384254456, 0 ], [ 0.16204550862312317, 0.33795449137687683, 0.5 ], [ 0.8379544615745544, 0.6620455384254456, 0.5 ], [ 0.8379544615745544, 0.33795449137687683, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 7.323941230773926, "b": 7.323941230773926, "c": 5.957452297210693, "alpha": 90, "beta": 90, "gamma": 90 }
140
Th2Pd
hard_negative
false
null
0
0.000065
-0.519101
true
[ "metallic" ]
null
mp-1159
[ "Fe", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 26, 26, 26, 26 ]
12
2
[ [ 0.18084946274757385, 0.6808494925498962, 0.5 ], [ 0.31915053725242615, 0.18084946274757385, 0.5 ], [ 0.18084946274757385, 0.31915053725242615, 0 ], [ 0.31915053725242615, 0.8191505074501038, 0 ], [ 0.6808494925498962, 0.18084946274757385, 0 ], [ 0.8191505074501038, 0.6808494925498962, 0 ], [ 0.6808494925498962, 0.8191505074501038, 0.5 ], [ 0.8191505074501038, 0.31915053725242615, 0.5 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 6.22205924987793, "b": 6.22205924987793, "c": 5.749163627624512, "alpha": 90, "beta": 90, "gamma": 90 }
140
Zr2Fe
hard_negative
false
null
0
0.004575
-0.139135
true
[ "metallic" ]
null
mp-1185791
[ "Mg", "Ni" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 28, 28, 28, 28 ]
12
2
[ [ 0.8233166337013245, 0.6766833662986755, 0.5 ], [ 0.17668339610099792, 0.3233166038990021, 0.5 ], [ 0.17668339610099792, 0.6766833662986755, 0 ], [ 0.8233166337013245, 0.3233166038990021, 0 ], [ 0.3233166038990021, 0.17668339610099792, 0 ], [ 0.6766833662986755, 0.8233166337013245, 0 ], [ 0.6766833662986755, 0.17668339610099792, 0.5 ], [ 0.3233166038990021, 0.8233166337013245, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ] ]
{ "a": 6.169613361358643, "b": 6.169613361358643, "c": 5.282542705535889, "alpha": 90, "beta": 90, "gamma": 90 }
140
Mg2Ni
hard_negative
false
null
0
0.00191
-0.151124
true
[ "metallic" ]
null
mp-1186834
[ "Mg", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 37, 37, 12, 12, 12, 12 ]
12
2
[ [ 0.6655510067939758, 0.8344489932060242, 0.5 ], [ 0.33444899320602417, 0.16555100679397583, 0.5 ], [ 0.6655510067939758, 0.16555100679397583, 0 ], [ 0.33444899320602417, 0.8344489932060242, 0 ], [ 0.16555100679397583, 0.33444899320602417, 0 ], [ 0.8344489932060242, 0.6655510067939758, 0 ], [ 0.16555100679397583, 0.6655510067939758, 0.5 ], [ 0.8344489932060242, 0.33444899320602417, 0.5 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 10.005084037780762, "b": 10.005084037780762, "c": 7.162662029266357, "alpha": 90, "beta": 90, "gamma": 90 }
140
Rb2Mg
hard_negative
false
null
0
0.178602
0.178602
true
[ "metallic" ]
null
mp-1188102
[ "Si", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.16555413603782654, 0.6655541658401489, 0.3482843041419983 ], [ 0.8344458341598511, 0.33444586396217346, 0.3482843041419983 ], [ 0.33444586396217346, 0.16555413603782654, 0.3482843041419983 ], [ 0.6655541658401489, 0.8344458341598511, 0.3482843041419983 ], [ 0.33444586396217346, 0.8344458341598511, 0.1517157107591629 ], [ 0.6655541658401489, 0.16555413603782654, 0.1517157107591629 ], [ 0.16555413603782654, 0.33444586396217346, 0.1517157107591629 ], [ 0.8344458341598511, 0.6655541658401489, 0.1517157107591629 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6655541658401489, 0.16555413603782654, 0.8482843041419983 ], [ 0.33444586396217346, 0.8344458341598511, 0.8482843041419983 ], [ 0.8344458341598511, 0.6655541658401489, 0.8482843041419983 ], [ 0.16555413603782654, 0.33444586396217346, 0.8482843041419983 ], [ 0.8344458341598511, 0.33444586396217346, 0.6517156958580017 ], [ 0.16555413603782654, 0.6655541658401489, 0.6517156958580017 ], [ 0.6655541658401489, 0.8344458341598511, 0.6517156958580017 ], [ 0.33444586396217346, 0.16555413603782654, 0.6517156958580017 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.6325786709785461, 0.13257870078086853, 0.5 ], [ 0.36742129921913147, 0.8674213290214539, 0.5 ], [ 0.8674213290214539, 0.6325786709785461, 0.5 ], [ 0.13257870078086853, 0.36742129921913147, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.13257870078086853, 0.6325786709785461, 0 ], [ 0.8674213290214539, 0.36742129921913147, 0 ], [ 0.36742129921913147, 0.13257870078086853, 0 ], [ 0.6325786709785461, 0.8674213290214539, 0 ] ]
{ "a": 6.165686130523682, "b": 6.165686130523682, "c": 10.967841148376465, "alpha": 90, "beta": 90, "gamma": 90 }
140
V5Si3
hard_negative
false
null
0
0.03415
-0.576457
true
[ "metallic" ]
null
mp-1188153
[ "Ti", "Ga" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
[ [ 0.5773525238037109, 0.7227454781532288, 0.5 ], [ 0.42264750599861145, 0.27725449204444885, 0.5 ], [ 0.5773525238037109, 0.27725449204444885, 0 ], [ 0.42264750599861145, 0.7227454781532288, 0 ], [ 0.7772545218467712, 0.07735250145196915, 0 ], [ 0.22274549305438995, 0.9226474761962891, 0 ], [ 0.22274549305438995, 0.07735250145196915, 0.5 ], [ 0.7772545218467712, 0.9226474761962891, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.07735250145196915, 0.22274549305438995, 0 ], [ 0.9226474761962891, 0.7772545218467712, 0 ], [ 0.07735250145196915, 0.7772545218467712, 0.5 ], [ 0.9226474761962891, 0.22274549305438995, 0.5 ], [ 0.27725449204444885, 0.5773525238037109, 0.5 ], [ 0.7227454781532288, 0.42264750599861145, 0.5 ], [ 0.7227454781532288, 0.5773525238037109, 0 ], [ 0.27725449204444885, 0.42264750599861145, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ], [ 0.6648110151290894, 0.16481100022792816, 0.5 ], [ 0.33518901467323303, 0.8351889848709106, 0.5 ], [ 0.6648110151290894, 0.8351889848709106, 0 ], [ 0.33518901467323303, 0.16481100022792816, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.16481100022792816, 0.6648110151290894, 0 ], [ 0.8351889848709106, 0.33518901467323303, 0 ], [ 0.16481100022792816, 0.33518901467323303, 0.5 ], [ 0.8351889848709106, 0.6648110151290894, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 10.273555755615234, "b": 10.273555755615234, "c": 4.976478099822998, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ti5Ga3
hard_negative
false
null
0
0
-0.425657
true
[ "metallic" ]
null
mp-1188207
[ "Zr", "W" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
32
2
[ [ 0.6880919933319092, 0.18809199333190918, 0.5 ], [ 0.3119080066680908, 0.8119080066680908, 0.5 ], [ 0.3119080066680908, 0.18809199333190918, 0 ], [ 0.6880919933319092, 0.8119080066680908, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.18809199333190918, 0.6880919933319092, 0 ], [ 0.8119080066680908, 0.3119080066680908, 0 ], [ 0.8119080066680908, 0.6880919933319092, 0.5 ], [ 0.18809199333190918, 0.3119080066680908, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.2580620050430298, 0.058458998799324036, 0.5 ], [ 0.7419379949569702, 0.9415410161018372, 0.5 ], [ 0.7419379949569702, 0.058458998799324036, 0 ], [ 0.2580620050430298, 0.9415410161018372, 0 ], [ 0.5584589838981628, 0.24193799495697021, 0 ], [ 0.44154098629951477, 0.7580620050430298, 0 ], [ 0.5584589838981628, 0.7580620050430298, 0.5 ], [ 0.44154098629951477, 0.24193799495697021, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.7580620050430298, 0.5584589838981628, 0 ], [ 0.24193799495697021, 0.44154098629951477, 0 ], [ 0.24193799495697021, 0.5584589838981628, 0.5 ], [ 0.7580620050430298, 0.44154098629951477, 0.5 ], [ 0.058458998799324036, 0.7419379949569702, 0.5 ], [ 0.9415410161018372, 0.2580620050430298, 0.5 ], [ 0.058458998799324036, 0.2580620050430298, 0 ], [ 0.9415410161018372, 0.7419379949569702, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ] ]
{ "a": 10.660985946655273, "b": 10.660985946655273, "c": 5.313159942626953, "alpha": 90, "beta": 90, "gamma": 90 }
140
Zr3W5
hard_negative
false
null
0
0.578787
0.447911
true
[ "metallic" ]
null
mp-1188215
[ "Ge", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.16368749737739563, 0.663687527179718, 0.3477810025215149 ], [ 0.836312472820282, 0.33631250262260437, 0.3477810025215149 ], [ 0.33631250262260437, 0.16368749737739563, 0.3477810025215149 ], [ 0.663687527179718, 0.836312472820282, 0.3477810025215149 ], [ 0.33631250262260437, 0.836312472820282, 0.1522189974784851 ], [ 0.663687527179718, 0.16368749737739563, 0.1522189974784851 ], [ 0.16368749737739563, 0.33631250262260437, 0.1522189974784851 ], [ 0.836312472820282, 0.663687527179718, 0.1522189974784851 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.663687527179718, 0.16368749737739563, 0.8477810025215149 ], [ 0.33631250262260437, 0.836312472820282, 0.8477810025215149 ], [ 0.836312472820282, 0.663687527179718, 0.8477810025215149 ], [ 0.16368749737739563, 0.33631250262260437, 0.8477810025215149 ], [ 0.836312472820282, 0.33631250262260437, 0.6522189974784851 ], [ 0.16368749737739563, 0.663687527179718, 0.6522189974784851 ], [ 0.663687527179718, 0.836312472820282, 0.6522189974784851 ], [ 0.33631250262260437, 0.16368749737739563, 0.6522189974784851 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.36536601185798645, 0.8653659820556641, 0.5 ], [ 0.6346340179443359, 0.13463400304317474, 0.5 ], [ 0.13463400304317474, 0.36536601185798645, 0.5 ], [ 0.8653659820556641, 0.6346340179443359, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.8653659820556641, 0.36536601185798645, 0 ], [ 0.13463400304317474, 0.6346340179443359, 0 ], [ 0.6346340179443359, 0.8653659820556641, 0 ], [ 0.36536601185798645, 0.13463400304317474, 0 ] ]
{ "a": 6.734650135040283, "b": 6.734650135040283, "c": 12.049127578735352, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nb5Ge3
hard_negative
false
null
0
0
-0.479978
true
[ "metallic" ]
null
mp-1188287
[ "Pb", "Pu" ]
[ 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 94, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
32
2
[ [ 0.07844799757003784, 0.22715699672698975, 0.5 ], [ 0.9215520024299622, 0.7728430032730103, 0.5 ], [ 0.07844799757003784, 0.7728430032730103, 0 ], [ 0.9215520024299622, 0.22715699672698975, 0 ], [ 0.27284300327301025, 0.5784479975700378, 0 ], [ 0.7271569967269897, 0.42155200242996216, 0 ], [ 0.7271569967269897, 0.5784479975700378, 0.5 ], [ 0.27284300327301025, 0.42155200242996216, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.5784479975700378, 0.7271569967269897, 0 ], [ 0.42155200242996216, 0.27284300327301025, 0 ], [ 0.5784479975700378, 0.27284300327301025, 0.5 ], [ 0.42155200242996216, 0.7271569967269897, 0.5 ], [ 0.7728430032730103, 0.07844799757003784, 0.5 ], [ 0.22715699672698975, 0.9215520024299622, 0.5 ], [ 0.22715699672698975, 0.07844799757003784, 0 ], [ 0.7728430032730103, 0.9215520024299622, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.1646910011768341, 0.6646909713745117, 0.5 ], [ 0.8353090286254883, 0.3353089988231659, 0.5 ], [ 0.1646910011768341, 0.3353089988231659, 0 ], [ 0.8353090286254883, 0.6646909713745117, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6646909713745117, 0.1646910011768341, 0 ], [ 0.3353089988231659, 0.8353090286254883, 0 ], [ 0.6646909713745117, 0.8353090286254883, 0.5 ], [ 0.3353089988231659, 0.1646910011768341, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 12.410515785217285, "b": 12.410515785217285, "c": 5.955418109893799, "alpha": 90, "beta": 90, "gamma": 90 }
140
Pu5Pb3
hard_negative
false
null
0
0.468256
0.441848
true
[ "metallic" ]
null
mp-1188342
[ "Ga", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.6705142259597778, 0.17051424086093903, 0.3527095317840576 ], [ 0.32948577404022217, 0.8294857740402222, 0.3527095317840576 ], [ 0.8294857740402222, 0.6705142259597778, 0.3527095317840576 ], [ 0.17051424086093903, 0.32948577404022217, 0.3527095317840576 ], [ 0.8294857740402222, 0.32948577404022217, 0.1472904533147812 ], [ 0.17051424086093903, 0.6705142259597778, 0.1472904533147812 ], [ 0.6705142259597778, 0.8294857740402222, 0.1472904533147812 ], [ 0.32948577404022217, 0.17051424086093903, 0.1472904533147812 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.17051424086093903, 0.6705142259597778, 0.8527095317840576 ], [ 0.8294857740402222, 0.32948577404022217, 0.8527095317840576 ], [ 0.32948577404022217, 0.17051424086093903, 0.8527095317840576 ], [ 0.6705142259597778, 0.8294857740402222, 0.8527095317840576 ], [ 0.32948577404022217, 0.8294857740402222, 0.6472904682159424 ], [ 0.6705142259597778, 0.17051424086093903, 0.6472904682159424 ], [ 0.17051424086093903, 0.32948577404022217, 0.6472904682159424 ], [ 0.8294857740402222, 0.6705142259597778, 0.6472904682159424 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.8794328570365906, 0.37943288683891296, 0.5 ], [ 0.6205671429634094, 0.12056712061166763, 0 ], [ 0.12056712061166763, 0.37943288683891296, 0 ], [ 0.8794328570365906, 0.6205671429634094, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.37943288683891296, 0.8794328570365906, 0 ], [ 0.12056712061166763, 0.6205671429634094, 0.5 ], [ 0.6205671429634094, 0.8794328570365906, 0.5 ], [ 0.37943288683891296, 0.12056712061166763, 0.5 ] ]
{ "a": 7.644500732421875, "b": 7.644500732421875, "c": 14.145524024963379, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tb5Ga3
hard_negative
false
null
0
0.014743
-0.587619
true
[ "metallic" ]
null
mp-1188350
[ "Sn", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
32
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.654708743095398, 0.15470875799655914, 0.3497920632362366 ], [ 0.34529125690460205, 0.845291256904602, 0.3497920632362366 ], [ 0.845291256904602, 0.654708743095398, 0.3497920632362366 ], [ 0.15470875799655914, 0.34529125690460205, 0.3497920632362366 ], [ 0.845291256904602, 0.34529125690460205, 0.15020793676376343 ], [ 0.15470875799655914, 0.654708743095398, 0.15020793676376343 ], [ 0.654708743095398, 0.845291256904602, 0.15020793676376343 ], [ 0.34529125690460205, 0.15470875799655914, 0.15020793676376343 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.15470875799655914, 0.654708743095398, 0.8497920632362366 ], [ 0.845291256904602, 0.34529125690460205, 0.8497920632362366 ], [ 0.34529125690460205, 0.15470875799655914, 0.8497920632362366 ], [ 0.654708743095398, 0.845291256904602, 0.8497920632362366 ], [ 0.34529125690460205, 0.845291256904602, 0.6502079367637634 ], [ 0.654708743095398, 0.15470875799655914, 0.6502079367637634 ], [ 0.15470875799655914, 0.34529125690460205, 0.6502079367637634 ], [ 0.845291256904602, 0.654708743095398, 0.6502079367637634 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.3536759316921234, 0.8536759614944458, 0 ], [ 0.1463240534067154, 0.6463240385055542, 0.5 ], [ 0.1463240534067154, 0.3536759316921234, 0 ], [ 0.8536759614944458, 0.6463240385055542, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.8536759614944458, 0.3536759316921234, 0.5 ], [ 0.6463240385055542, 0.1463240534067154, 0 ], [ 0.6463240385055542, 0.8536759614944458, 0.5 ], [ 0.3536759316921234, 0.1463240534067154, 0.5 ] ]
{ "a": 8.001078605651855, "b": 8.001078605651855, "c": 13.387653350830078, "alpha": 90, "beta": 90, "gamma": 90 }
140
Yb5Sn3
hard_negative
false
null
0
0
-0.720103
true
[ "metallic" ]
null
mp-1188446
[ "Sm", "Tl" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
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{ "a": 12.459234237670898, "b": 12.459234237670898, "c": 6.298317909240723, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sm5Tl3
hard_negative
false
null
0
0
-0.313254
true
[ "metallic" ]
null
mp-1188462
[ "Ga", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
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{ "a": 6.779822826385498, "b": 6.779822826385498, "c": 11.81980037689209, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ta5Ga3
hard_negative
false
null
0
0.014918
-0.318712
true
[ "metallic" ]
null
mp-1188565
[ "In", "Sb" ]
[ 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51 ]
32
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.15141649544239044, 0.6514164805412292, 0.3410395085811615 ], [ 0.8485835194587708, 0.34858348965644836, 0.3410395085811615 ], [ 0.34858348965644836, 0.15141649544239044, 0.3410395085811615 ], [ 0.6514164805412292, 0.8485835194587708, 0.3410395085811615 ], [ 0.34858348965644836, 0.8485835194587708, 0.1589605063199997 ], [ 0.6514164805412292, 0.15141649544239044, 0.1589605063199997 ], [ 0.15141649544239044, 0.34858348965644836, 0.1589605063199997 ], [ 0.8485835194587708, 0.6514164805412292, 0.1589605063199997 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.6514164805412292, 0.15141649544239044, 0.8410394787788391 ], [ 0.34858348965644836, 0.8485835194587708, 0.8410394787788391 ], [ 0.8485835194587708, 0.6514164805412292, 0.8410394787788391 ], [ 0.15141649544239044, 0.34858348965644836, 0.8410394787788391 ], [ 0.8485835194587708, 0.34858348965644836, 0.6589605212211609 ], [ 0.15141649544239044, 0.6514164805412292, 0.6589605212211609 ], [ 0.6514164805412292, 0.8485835194587708, 0.6589605212211609 ], [ 0.34858348965644836, 0.15141649544239044, 0.6589605212211609 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.8512330055236816, 0.35123300552368164, 0 ], [ 0.14876699447631836, 0.6487669944763184, 0 ], [ 0.6487669944763184, 0.8512330055236816, 0 ], [ 0.35123300552368164, 0.14876699447631836, 0 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.35123300552368164, 0.8512330055236816, 0.5 ], [ 0.6487669944763184, 0.14876699447631836, 0.5 ], [ 0.14876699447631836, 0.35123300552368164, 0.5 ], [ 0.8512330055236816, 0.6487669944763184, 0.5 ] ]
{ "a": 8.174221992492676, "b": 8.174221992492676, "c": 13.630913734436035, "alpha": 90, "beta": 90, "gamma": 90 }
140
In5Sb3
hard_negative
false
null
0
0.121146
-0.05737
true
[ "metallic" ]
null
mp-1188836
[ "B", "V" ]
[ 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 23, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
32
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.6740930080413818, 0.17409299314022064, 0.35718199610710144 ], [ 0.32590699195861816, 0.8259069919586182, 0.35718199610710144 ], [ 0.8259069919586182, 0.6740930080413818, 0.35718199610710144 ], [ 0.17409299314022064, 0.32590699195861816, 0.35718199610710144 ], [ 0.8259069919586182, 0.32590699195861816, 0.14281800389289856 ], [ 0.17409299314022064, 0.6740930080413818, 0.14281800389289856 ], [ 0.6740930080413818, 0.8259069919586182, 0.14281800389289856 ], [ 0.32590699195861816, 0.17409299314022064, 0.14281800389289856 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.17409299314022064, 0.6740930080413818, 0.8571820259094238 ], [ 0.8259069919586182, 0.32590699195861816, 0.8571820259094238 ], [ 0.32590699195861816, 0.17409299314022064, 0.8571820259094238 ], [ 0.6740930080413818, 0.8259069919586182, 0.8571820259094238 ], [ 0.32590699195861816, 0.8259069919586182, 0.6428179740905762 ], [ 0.6740930080413818, 0.17409299314022064, 0.6428179740905762 ], [ 0.17409299314022064, 0.32590699195861816, 0.6428179740905762 ], [ 0.8259069919586182, 0.6740930080413818, 0.6428179740905762 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.6135150194168091, 0.11351499706506729, 0 ], [ 0.3864850103855133, 0.8864849805831909, 0 ], [ 0.8864849805831909, 0.6135150194168091, 0 ], [ 0.11351499706506729, 0.3864850103855133, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.11351499706506729, 0.6135150194168091, 0.5 ], [ 0.8864849805831909, 0.3864850103855133, 0.5 ], [ 0.3864850103855133, 0.11351499706506729, 0.5 ], [ 0.6135150194168091, 0.8864849805831909, 0.5 ] ]
{ "a": 5.643377780914307, "b": 5.643377780914307, "c": 10.369378089904785, "alpha": 90, "beta": 90, "gamma": 90 }
140
V5B3
hard_negative
false
null
0
0.057915
-0.670512
true
[ "metallic" ]
null
mp-1188934
[ "Ge", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.6757420301437378, 0.175742045044899, 0.3541286289691925 ], [ 0.3242579400539398, 0.8242579698562622, 0.3541286289691925 ], [ 0.8242579698562622, 0.6757420301437378, 0.3541286289691925 ], [ 0.175742045044899, 0.3242579400539398, 0.3541286289691925 ], [ 0.8242579698562622, 0.3242579400539398, 0.1458713710308075 ], [ 0.175742045044899, 0.6757420301437378, 0.1458713710308075 ], [ 0.6757420301437378, 0.8242579698562622, 0.1458713710308075 ], [ 0.3242579400539398, 0.175742045044899, 0.1458713710308075 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.175742045044899, 0.6757420301437378, 0.8541286587715149 ], [ 0.8242579698562622, 0.3242579400539398, 0.8541286587715149 ], [ 0.3242579400539398, 0.175742045044899, 0.8541286587715149 ], [ 0.6757420301437378, 0.8242579698562622, 0.8541286587715149 ], [ 0.3242579400539398, 0.8242579698562622, 0.6458713412284851 ], [ 0.6757420301437378, 0.175742045044899, 0.6458713412284851 ], [ 0.175742045044899, 0.3242579400539398, 0.6458713412284851 ], [ 0.8242579698562622, 0.6757420301437378, 0.6458713412284851 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.38541480898857117, 0.8854148387908936, 0 ], [ 0.11458519101142883, 0.6145851612091064, 0.5 ], [ 0.11458519101142883, 0.38541480898857117, 0 ], [ 0.38541480898857117, 0.11458519101142883, 0.5 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.8854148387908936, 0.38541480898857117, 0.5 ], [ 0.6145851612091064, 0.11458519101142883, 0 ], [ 0.6145851612091064, 0.8854148387908936, 0.5 ], [ 0.8854148387908936, 0.6145851612091064, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ] ]
{ "a": 7.904900550842285, "b": 7.904900550842285, "c": 14.988251686096191, "alpha": 90, "beta": 90, "gamma": 90 }
140
Eu5Ge3
hard_negative
false
null
0
0
-0.740883
true
[ "metallic" ]
null
mp-1189085
[ "Er", "Tl" ]
[ 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 68, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.1598464995622635, 0.6598464846611023, 0.3483929932117462 ], [ 0.8401535153388977, 0.3401534855365753, 0.3483929932117462 ], [ 0.3401534855365753, 0.1598464995622635, 0.3483929932117462 ], [ 0.6598464846611023, 0.8401535153388977, 0.3483929932117462 ], [ 0.3401534855365753, 0.8401535153388977, 0.15160700678825378 ], [ 0.6598464846611023, 0.1598464995622635, 0.15160700678825378 ], [ 0.1598464995622635, 0.3401534855365753, 0.15160700678825378 ], [ 0.8401535153388977, 0.6598464846611023, 0.15160700678825378 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6598464846611023, 0.1598464995622635, 0.8483930230140686 ], [ 0.3401534855365753, 0.8401535153388977, 0.8483930230140686 ], [ 0.8401535153388977, 0.6598464846611023, 0.8483930230140686 ], [ 0.1598464995622635, 0.3401534855365753, 0.8483930230140686 ], [ 0.8401535153388977, 0.3401534855365753, 0.6516069769859314 ], [ 0.1598464995622635, 0.6598464846611023, 0.6516069769859314 ], [ 0.6598464846611023, 0.8401535153388977, 0.6516069769859314 ], [ 0.3401534855365753, 0.1598464995622635, 0.6516069769859314 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.3638420104980469, 0.8638420104980469, 0.5 ], [ 0.6361579895019531, 0.13615800440311432, 0.5 ], [ 0.13615800440311432, 0.3638420104980469, 0.5 ], [ 0.8638420104980469, 0.6361579895019531, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.8638420104980469, 0.3638420104980469, 0 ], [ 0.13615800440311432, 0.6361579895019531, 0 ], [ 0.6361579895019531, 0.8638420104980469, 0 ], [ 0.3638420104980469, 0.13615800440311432, 0 ] ]
{ "a": 7.989894866943359, "b": 7.989894866943359, "c": 14.319470405578613, "alpha": 90, "beta": 90, "gamma": 90 }
140
Er5Tl3
hard_negative
false
null
0
0.019429
-0.269575
true
[ "metallic" ]
null
mp-1189187
[ "Ge", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.22936700284481049, 0.08004900068044662, 0.5 ], [ 0.7706329822540283, 0.9199510216712952, 0.5 ], [ 0.7706329822540283, 0.08004900068044662, 0 ], [ 0.22936700284481049, 0.9199510216712952, 0 ], [ 0.5800489783287048, 0.2706330120563507, 0 ], [ 0.4199509918689728, 0.7293670177459717, 0 ], [ 0.5800489783287048, 0.7293670177459717, 0.5 ], [ 0.4199509918689728, 0.2706330120563507, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.7293670177459717, 0.5800489783287048, 0 ], [ 0.2706330120563507, 0.4199509918689728, 0 ], [ 0.2706330120563507, 0.5800489783287048, 0.5 ], [ 0.7293670177459717, 0.4199509918689728, 0.5 ], [ 0.08004900068044662, 0.7706329822540283, 0.5 ], [ 0.9199510216712952, 0.22936700284481049, 0.5 ], [ 0.08004900068044662, 0.22936700284481049, 0 ], [ 0.9199510216712952, 0.7706329822540283, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.6623169779777527, 0.16231699287891388, 0.5 ], [ 0.3376829922199249, 0.8376830220222473, 0.5 ], [ 0.3376829922199249, 0.16231699287891388, 0 ], [ 0.6623169779777527, 0.8376830220222473, 0 ], [ 0.16231699287891388, 0.6623169779777527, 0 ], [ 0.8376830220222473, 0.3376829922199249, 0 ], [ 0.8376830220222473, 0.6623169779777527, 0.5 ], [ 0.16231699287891388, 0.3376829922199249, 0.5 ] ]
{ "a": 10.354266166687012, "b": 10.354266166687012, "c": 5.325510025024414, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nb3Ge
hard_negative
false
null
0
0.163569
-0.156416
true
[ "metallic" ]
null
mp-1189395
[ "Dy", "Tl" ]
[ 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 66, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
[ [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.16173900663852692, 0.6617389917373657, 0.34901249408721924 ], [ 0.8382610082626343, 0.3382610082626343, 0.34901249408721924 ], [ 0.3382610082626343, 0.16173900663852692, 0.34901249408721924 ], [ 0.6617389917373657, 0.8382610082626343, 0.34901249408721924 ], [ 0.3382610082626343, 0.8382610082626343, 0.15098750591278076 ], [ 0.6617389917373657, 0.16173900663852692, 0.15098750591278076 ], [ 0.16173900663852692, 0.3382610082626343, 0.15098750591278076 ], [ 0.8382610082626343, 0.6617389917373657, 0.15098750591278076 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6617389917373657, 0.16173900663852692, 0.8490124940872192 ], [ 0.3382610082626343, 0.8382610082626343, 0.8490124940872192 ], [ 0.8382610082626343, 0.6617389917373657, 0.8490124940872192 ], [ 0.16173900663852692, 0.3382610082626343, 0.8490124940872192 ], [ 0.8382610082626343, 0.3382610082626343, 0.6509875059127808 ], [ 0.16173900663852692, 0.6617389917373657, 0.6509875059127808 ], [ 0.6617389917373657, 0.8382610082626343, 0.6509875059127808 ], [ 0.3382610082626343, 0.16173900663852692, 0.6509875059127808 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.3657119870185852, 0.8657119870185852, 0.5 ], [ 0.6342880129814148, 0.1342879980802536, 0.5 ], [ 0.1342879980802536, 0.3657119870185852, 0.5 ], [ 0.8657119870185852, 0.6342880129814148, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.8657119870185852, 0.3657119870185852, 0 ], [ 0.1342879980802536, 0.6342880129814148, 0 ], [ 0.6342880129814148, 0.8657119870185852, 0 ], [ 0.3657119870185852, 0.1342879980802536, 0 ] ]
{ "a": 8.048712730407715, "b": 8.048712730407715, "c": 14.459150314331055, "alpha": 90, "beta": 90, "gamma": 90 }
140
Dy5Tl3
hard_negative
false
null
0
0.019272
-0.422672
true
[ "metallic" ]
null
mp-1189525
[ "Se", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34, 34 ]
32
2
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{ "a": 11.054462432861328, "b": 11.054462432861328, "c": 5.806787967681885, "alpha": 90, "beta": 90, "gamma": 90 }
140
U3Se5
hard_negative
false
null
0
0.146199
-1.320177
true
[ "metallic" ]
null
mp-1189576
[ "Ge", "W" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74 ]
32
2
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{ "a": 9.904226303100586, "b": 9.904226303100586, "c": 5.0592241287231445, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ge3W5
hard_negative
false
null
0
0.189102
0.189102
true
[ "metallic" ]
null
mp-1189750
[ "In", "Ho" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49 ]
32
2
[ [ 0.08087299764156342, 0.21868999302387238, 0.5 ], [ 0.9191269874572754, 0.7813100218772888, 0.5 ], [ 0.08087299764156342, 0.7813100218772888, 0 ], [ 0.9191269874572754, 0.21868999302387238, 0 ], [ 0.28130999207496643, 0.5808730125427246, 0 ], [ 0.7186899781227112, 0.4191269874572754, 0 ], [ 0.7186899781227112, 0.5808730125427246, 0.5 ], [ 0.28130999207496643, 0.4191269874572754, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.5808730125427246, 0.7186899781227112, 0 ], [ 0.4191269874572754, 0.28130999207496643, 0 ], [ 0.5808730125427246, 0.28130999207496643, 0.5 ], [ 0.4191269874572754, 0.7186899781227112, 0.5 ], [ 0.7813100218772888, 0.08087299764156342, 0.5 ], [ 0.21868999302387238, 0.9191269874572754, 0.5 ], [ 0.21868999302387238, 0.08087299764156342, 0 ], [ 0.7813100218772888, 0.9191269874572754, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.16256600618362427, 0.6625660061836243, 0.5 ], [ 0.8374339938163757, 0.33743399381637573, 0.5 ], [ 0.16256600618362427, 0.33743399381637573, 0 ], [ 0.8374339938163757, 0.6625660061836243, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6625660061836243, 0.16256600618362427, 0 ], [ 0.33743399381637573, 0.8374339938163757, 0 ], [ 0.6625660061836243, 0.8374339938163757, 0.5 ], [ 0.33743399381637573, 0.16256600618362427, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 12.13765811920166, "b": 12.13765811920166, "c": 6.125197887420654, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ho5In3
hard_negative
false
null
0
0
-0.366502
true
[ "metallic" ]
null
mp-1189767
[ "La", "Tl" ]
[ 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 57, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
[ [ 0.08264250308275223, 0.2211875021457672, 0.5 ], [ 0.9173575043678284, 0.7788125276565552, 0.5 ], [ 0.08264250308275223, 0.7788125276565552, 0 ], [ 0.9173575043678284, 0.2211875021457672, 0 ], [ 0.2788124978542328, 0.5826424956321716, 0 ], [ 0.7211874723434448, 0.41735750436782837, 0 ], [ 0.7211874723434448, 0.5826424956321716, 0.5 ], [ 0.2788124978542328, 0.41735750436782837, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.5826424956321716, 0.7211874723434448, 0 ], [ 0.41735750436782837, 0.2788124978542328, 0 ], [ 0.5826424956321716, 0.2788124978542328, 0.5 ], [ 0.41735750436782837, 0.7211874723434448, 0.5 ], [ 0.7788125276565552, 0.08264250308275223, 0.5 ], [ 0.2211875021457672, 0.9173575043678284, 0.5 ], [ 0.2211875021457672, 0.08264250308275223, 0 ], [ 0.7788125276565552, 0.9173575043678284, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.16338549554347992, 0.6633855104446411, 0.5 ], [ 0.8366144895553589, 0.3366144895553589, 0.5 ], [ 0.16338549554347992, 0.3366144895553589, 0 ], [ 0.8366144895553589, 0.6633855104446411, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6633855104446411, 0.16338549554347992, 0 ], [ 0.3366144895553589, 0.8366144895553589, 0 ], [ 0.6633855104446411, 0.8366144895553589, 0.5 ], [ 0.3366144895553589, 0.16338549554347992, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 12.877079963684082, "b": 12.877079963684082, "c": 6.39290189743042, "alpha": 90, "beta": 90, "gamma": 90 }
140
La5Tl3
hard_negative
false
null
0
0
-0.346893
true
[ "metallic" ]
null
mp-1189870
[ "Ca", "Ga" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
32
2
[ [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.6788740754127502, 0.17887409031391144, 0.35630884766578674 ], [ 0.32112589478492737, 0.8211259245872498, 0.35630884766578674 ], [ 0.8211259245872498, 0.6788740754127502, 0.35630884766578674 ], [ 0.17887409031391144, 0.32112589478492737, 0.35630884766578674 ], [ 0.8211259245872498, 0.32112589478492737, 0.14369116723537445 ], [ 0.17887409031391144, 0.6788740754127502, 0.14369116723537445 ], [ 0.6788740754127502, 0.8211259245872498, 0.14369116723537445 ], [ 0.32112589478492737, 0.17887409031391144, 0.14369116723537445 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.17887409031391144, 0.6788740754127502, 0.8563088178634644 ], [ 0.8211259245872498, 0.32112589478492737, 0.8563088178634644 ], [ 0.32112589478492737, 0.17887409031391144, 0.8563088178634644 ], [ 0.6788740754127502, 0.8211259245872498, 0.8563088178634644 ], [ 0.32112589478492737, 0.8211259245872498, 0.6436911821365356 ], [ 0.6788740754127502, 0.17887409031391144, 0.6436911821365356 ], [ 0.17887409031391144, 0.32112589478492737, 0.6436911821365356 ], [ 0.8211259245872498, 0.6788740754127502, 0.6436911821365356 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.891018807888031, 0.3910187780857086, 0.5 ], [ 0.608981192111969, 0.10898121446371078, 0 ], [ 0.10898121446371078, 0.3910187780857086, 0 ], [ 0.891018807888031, 0.608981192111969, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.3910187780857086, 0.891018807888031, 0 ], [ 0.10898121446371078, 0.608981192111969, 0.5 ], [ 0.608981192111969, 0.891018807888031, 0.5 ], [ 0.3910187780857086, 0.10898121446371078, 0.5 ] ]
{ "a": 7.926321029663086, "b": 7.926321029663086, "c": 14.884664535522461, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ca5Ga3
hard_negative
false
null
0
0.000224
-0.429381
true
[ "metallic" ]
null
mp-1190042
[ "S", "U" ]
[ 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 92, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
32
2
[ [ 0.6578050255775452, 0.15780499577522278, 0.5 ], [ 0.3421950042247772, 0.8421949744224548, 0.5 ], [ 0.3421950042247772, 0.15780499577522278, 0 ], [ 0.6578050255775452, 0.8421949744224548, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.15780499577522278, 0.6578050255775452, 0 ], [ 0.8421949744224548, 0.3421950042247772, 0 ], [ 0.8421949744224548, 0.6578050255775452, 0.5 ], [ 0.15780499577522278, 0.3421950042247772, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.21633249521255493, 0.08099249750375748, 0.5 ], [ 0.7836675047874451, 0.9190074801445007, 0.5 ], [ 0.7836675047874451, 0.08099249750375748, 0 ], [ 0.21633249521255493, 0.9190074801445007, 0 ], [ 0.5809925198554993, 0.28366750478744507, 0 ], [ 0.4190075099468231, 0.7163324952125549, 0 ], [ 0.5809925198554993, 0.7163324952125549, 0.5 ], [ 0.4190075099468231, 0.28366750478744507, 0.5 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.7163324952125549, 0.5809925198554993, 0 ], [ 0.28366750478744507, 0.4190075099468231, 0 ], [ 0.28366750478744507, 0.5809925198554993, 0.5 ], [ 0.7163324952125549, 0.4190075099468231, 0.5 ], [ 0.08099249750375748, 0.7836675047874451, 0.5 ], [ 0.9190074801445007, 0.21633249521255493, 0.5 ], [ 0.08099249750375748, 0.21633249521255493, 0 ], [ 0.9190074801445007, 0.7836675047874451, 0 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ] ]
{ "a": 10.550707817077637, "b": 10.550707817077637, "c": 5.68056583404541, "alpha": 90, "beta": 90, "gamma": 90 }
140
U3S5
hard_negative
false
null
0
0.159045
-1.74983
true
[ "sulfide", "metallic" ]
null
mp-1190061
[ "Si", "Eu" ]
[ 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 63, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.17763520777225494, 0.6776351928710938, 0.3540852963924408 ], [ 0.8223648071289062, 0.32236480712890625, 0.3540852963924408 ], [ 0.32236480712890625, 0.17763520777225494, 0.3540852963924408 ], [ 0.6776351928710938, 0.8223648071289062, 0.3540852963924408 ], [ 0.32236480712890625, 0.8223648071289062, 0.1459147036075592 ], [ 0.6776351928710938, 0.17763520777225494, 0.1459147036075592 ], [ 0.17763520777225494, 0.32236480712890625, 0.1459147036075592 ], [ 0.8223648071289062, 0.6776351928710938, 0.1459147036075592 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.6776351928710938, 0.17763520777225494, 0.8540852665901184 ], [ 0.32236480712890625, 0.8223648071289062, 0.8540852665901184 ], [ 0.8223648071289062, 0.6776351928710938, 0.8540852665901184 ], [ 0.17763520777225494, 0.32236480712890625, 0.8540852665901184 ], [ 0.8223648071289062, 0.32236480712890625, 0.6459147334098816 ], [ 0.17763520777225494, 0.6776351928710938, 0.6459147334098816 ], [ 0.6776351928710938, 0.8223648071289062, 0.6459147334098816 ], [ 0.32236480712890625, 0.17763520777225494, 0.6459147334098816 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.39114418625831604, 0.8911442160606384, 0.5 ], [ 0.10885580629110336, 0.6088557839393616, 0 ], [ 0.6088557839393616, 0.8911442160606384, 0 ], [ 0.8911442160606384, 0.6088557839393616, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.8911442160606384, 0.39114418625831604, 0 ], [ 0.6088557839393616, 0.10885580629110336, 0.5 ], [ 0.10885580629110336, 0.39114418625831604, 0.5 ], [ 0.39114418625831604, 0.10885580629110336, 0 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 7.825517654418945, "b": 7.825517654418945, "c": 14.900386810302734, "alpha": 90, "beta": 90, "gamma": 90 }
140
Eu5Si3
hard_negative
false
null
0
0
-0.58592
true
[ "metallic" ]
null
mp-1195872
[ "Ga", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31 ]
80
2
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{ "a": 11.853153228759766, "b": 11.853153228759766, "c": 15.199126243591309, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sm3Ga2
hard_negative
false
null
0.0163
0
-0.600052
false
null
null
mp-1196567
[ "Er", "Ir" ]
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140
2
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{ "a": 11.176761627197266, "b": 11.176761627197266, "c": 25.0690860748291, "alpha": 90, "beta": 90, "gamma": 90 }
140
Er3Ir2
hard_negative
false
null
0
0.019319
-0.852773
true
[ "metallic" ]
null
mp-1196999
[ "Y", "Rh" ]
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140
2
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{ "a": 11.221146583557129, "b": 11.221146583557129, "c": 25.09117317199707, "alpha": 90, "beta": 90, "gamma": 90 }
140
Y3Rh2
hard_negative
false
null
0
0
-0.710225
true
[ "metallic" ]
null
mp-1197194
[ "Ga", "Ho" ]
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80
2
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{ "a": 11.419221878051758, "b": 11.419221878051758, "c": 14.60765266418457, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ho3Ga2
hard_negative
false
null
0.0276
0
-0.531983
false
null
null
mp-1197692
[ "Ga", "Tb" ]
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80
2
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{ "a": 11.653895378112793, "b": 11.653895378112793, "c": 14.8653564453125, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tb3Ga2
hard_negative
false
null
0.0168
0
-0.642519
false
null
null
mp-1198319
[ "Ho", "Ir" ]
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140
2
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{ "a": 11.219136238098145, "b": 11.219136238098145, "c": 25.157169342041016, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ho3Ir2
hard_negative
false
null
0
0.017081
-0.820608
true
[ "metallic" ]
null
mp-1198546
[ "Ga", "Er" ]
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80
2
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{ "a": 11.462135314941406, "b": 11.462135314941406, "c": 14.6174898147583, "alpha": 90, "beta": 90, "gamma": 90 }
140
Er3Ga2
hard_negative
false
null
0.0025
0
-0.64177
false
null
null
mp-1198700
[ "Tb", "Ir" ]
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140
2
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{ "a": 11.331299781799316, "b": 11.331299781799316, "c": 25.312923431396484, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tb3Ir2
hard_negative
false
null
0
0.010391
-0.779558
true
[ "metallic" ]
null
mp-1198715
[ "Rh", "Er" ]
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140
2
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{ "a": 11.137984275817871, "b": 11.137984275817871, "c": 25.0465145111084, "alpha": 90, "beta": 90, "gamma": 90 }
140
Er3Rh2
hard_negative
false
null
0
0
-0.807489
true
[ "metallic" ]
null
mp-1199315
[ "Ga", "Lu" ]
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80
2
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{ "a": 11.283886909484863, "b": 11.283886909484863, "c": 14.393656730651855, "alpha": 90, "beta": 90, "gamma": 90 }
140
Lu3Ga2
hard_negative
false
null
0.0265
0
-0.640538
false
null
null
mp-1200753
[ "Rh", "Ho" ]
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140
2
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{ "a": 11.03471851348877, "b": 11.03471851348877, "c": 24.767107009887695, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ho3Rh2
hard_negative
false
null
0
0
-0.777819
true
[ "metallic" ]
null
mp-1202141
[ "Ga", "Tm" ]
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80
2
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{ "a": 11.391681671142578, "b": 11.391681671142578, "c": 14.552621841430664, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tm3Ga2
hard_negative
false
null
0
0
-0.646101
true
[ "metallic" ]
null
mp-1202922
[ "Rh", "Tb" ]
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140
2
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{ "a": 11.129572868347168, "b": 11.129572868347168, "c": 24.97044563293457, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tb3Rh2
hard_negative
false
null
0
0
-0.743649
true
[ "metallic" ]
null
mp-1203103
[ "Ga", "Nd" ]
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80
2
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{ "a": 12.002198219299316, "b": 12.002198219299316, "c": 15.419719696044922, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nd3Ga2
hard_negative
false
null
0
0
-0.574133
true
[ "metallic" ]
null
mp-1204219
[ "Dy", "Ir" ]
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140
2
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{ "a": 11.17204761505127, "b": 11.17204761505127, "c": 25.065244674682617, "alpha": 90, "beta": 90, "gamma": 90 }
140
Dy3Ir2
hard_negative
false
null
0
0.008753
-0.799615
true
[ "metallic" ]
null
mp-1204272
[ "Y", "Ir" ]
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140
2
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{ "a": 11.302492141723633, "b": 11.302492141723633, "c": 25.2789249420166, "alpha": 90, "beta": 90, "gamma": 90 }
140
Y3Ir2
hard_negative
false
null
0
0.016821
-0.745167
true
[ "metallic" ]
null
mp-1204352
[ "Ga", "Y" ]
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80
2
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{ "a": 11.625056266784668, "b": 11.625056266784668, "c": 14.767891883850098, "alpha": 90, "beta": 90, "gamma": 90 }
140
Y3Ga2
hard_negative
false
null
0
0
-0.548185
true
[ "metallic" ]
null
mp-1205197
[ "Ga", "Dy" ]
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80
2
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{ "a": 11.58092212677002, "b": 11.58092212677002, "c": 14.797210693359375, "alpha": 90, "beta": 90, "gamma": 90 }
140
Dy3Ga2
hard_negative
false
null
0.0057
0
-0.644039
false
null
null
mp-1205201
[ "Rh", "Dy" ]
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140
2
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{ "a": 11.086126327514648, "b": 11.086126327514648, "c": 24.869251251220703, "alpha": 90, "beta": 90, "gamma": 90 }
140
Dy3Rh2
hard_negative
false
null
0
0
-0.759682
true
[ "metallic" ]
null
mp-1212214
[ "Ho", "Tl" ]
[ 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 67, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81 ]
32
2
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{ "a": 8.010233879089355, "b": 8.010233879089355, "c": 14.360843658447266, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ho5Tl3
hard_negative
false
null
0
0.020055
-0.415783
true
[ "metallic" ]
null
mp-1214016
[ "Ca", "Sn" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
32
2
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{ "a": 8.150312423706055, "b": 8.150312423706055, "c": 15.491621017456055, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ca5Sn3
hard_negative
false
null
0
0.007841
-0.64571
true
[ "metallic" ]
null
mp-1219422
[ "Sc", "As" ]
[ 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 21, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
80
2
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{ "a": 14.453817367553711, "b": 14.453817367553711, "c": 8.034032821655273, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sc7As3
hard_negative
false
null
0
0
-0.986023
true
[ "metallic" ]
null
mp-1245797
[ "Cu", "As" ]
[ 29, 29, 29, 29, 33, 33, 33, 33, 33, 33, 33, 33 ]
12
2
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0.6478260159492493, 0.14782600104808807, 0.5 ], [ 0.6478260159492493, 0.8521739840507507, 0 ], [ 0.8521739840507507, 0.6478260159492493, 0.5 ], [ 0.8521739840507507, 0.3521740138530731, 0 ], [ 0.14782600104808807, 0.6478260159492493, 0 ], [ 0.14782600104808807, 0.3521740138530731, 0.5 ], [ 0.3521740138530731, 0.14782600104808807, 0 ], [ 0.3521740138530731, 0.8521739840507507, 0.5 ] ]
{ "a": 6.174502849578857, "b": 6.174502849578857, "c": 5.294059753417969, "alpha": 90, "beta": 90, "gamma": 90 }
140
CuAs2
hard_negative
false
null
0
0.236505
0.236505
true
[ "metallic" ]
null
mp-1247737
[ "Fe", "La" ]
[ 57, 57, 57, 57, 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 ]
40
2
[ [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.22413299977779388, 0.08023200184106827, 0 ], [ 0.6568874716758728, 0.1568875014781952, 0.1892620027065277 ], [ 0.5, 0, 0.5 ], [ 0.8431125283241272, 0.6568874716758728, 0.1892620027065277 ], [ 0.3431124985218048, 0.1568875014781952, 0.3107379972934723 ], [ 0.7241330146789551, 0.41976800560951233, 0 ], [ 0.8431125283241272, 0.3431124985218048, 0.3107379972934723 ], [ 0.2758669853210449, 0.41976800560951233, 0.5 ], [ 0.1568875014781952, 0.6568874716758728, 0.3107379972934723 ], [ 0.41976800560951233, 0.2758669853210449, 0 ], [ 0.1568875014781952, 0.3431124985218048, 0.1892620027065277 ], [ 0.08023200184106827, 0.22413299977779388, 0.5 ], [ 0.7758669853210449, 0.08023200184106827, 0.5 ], [ 0.5802320241928101, 0.2758669853210449, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.3431124985218048, 0.8431125283241272, 0.1892620027065277 ], [ 0.6568874716758728, 0.8431125283241272, 0.3107379972934723 ], [ 0.9197679758071899, 0.22413299977779388, 0 ], [ 0.7241330146789551, 0.5802320241928101, 0.5 ], [ 0.1568875014781952, 0.6568874716758728, 0.6892619729042053 ], [ 0, 0.5, 0 ], [ 0.3431124985218048, 0.1568875014781952, 0.6892619729042053 ], [ 0.8431125283241272, 0.6568874716758728, 0.8107380270957947 ], [ 0.22413299977779388, 0.9197679758071899, 0.5 ], [ 0.3431124985218048, 0.8431125283241272, 0.8107380270957947 ], [ 0.7758669853210449, 0.9197679758071899, 0 ], [ 0.6568874716758728, 0.1568875014781952, 0.8107380270957947 ], [ 0.9197679758071899, 0.7758669853210449, 0.5 ], [ 0.6568874716758728, 0.8431125283241272, 0.6892619729042053 ], [ 0.5802320241928101, 0.7241330146789551, 0 ], [ 0.2758669853210449, 0.5802320241928101, 0 ], [ 0.08023200184106827, 0.7758669853210449, 0 ], [ 0.5, 0, 0 ], [ 0.8431125283241272, 0.3431124985218048, 0.6892619729042053 ], [ 0.1568875014781952, 0.3431124985218048, 0.8107380270957947 ], [ 0.41976800560951233, 0.7241330146789551, 0.5 ] ]
{ "a": 8.485889434814453, "b": 8.485889434814453, "c": 7.5771708488464355, "alpha": 90, "beta": 90, "gamma": 90 }
140
LaFe9
hard_negative
false
null
0
0.215011
0.215011
true
[ "metallic" ]
null
mp-1271079
[ "F", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
32
2
[ [ 0.5, 0, 0.37523651123046875 ], [ 0, 0.5, 0.6247634887695312 ], [ 0, 0.5, 0.37523651123046875 ], [ 0.5, 0, 0.6247634887695312 ], [ 0, 0.5, 0.8752365112304688 ], [ 0.5, 0, 0.12476350367069244 ], [ 0.5, 0, 0.8752365112304688 ], [ 0, 0.5, 0.12476350367069244 ], [ 0.7421014904975891, 0.2421015053987503, 0.3750945031642914 ], [ 0.2578985095024109, 0.7578985095024109, 0.624905526638031 ], [ 0.2578985095024109, 0.7578985095024109, 0.3750945031642914 ], [ 0.7421014904975891, 0.2421015053987503, 0.624905526638031 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.5 ], [ 0.7578985095024109, 0.7421014904975891, 0.624905526638031 ], [ 0.7578985095024109, 0.7421014904975891, 0.3750945031642914 ], [ 0.2421015053987503, 0.2578985095024109, 0.624905526638031 ], [ 0.2421015053987503, 0.2578985095024109, 0.3750945031642914 ], [ 0.2421015053987503, 0.7421014904975891, 0.875094473361969 ], [ 0.7578985095024109, 0.2578985095024109, 0.12490549683570862 ], [ 0.7578985095024109, 0.2578985095024109, 0.875094473361969 ], [ 0.2421015053987503, 0.7421014904975891, 0.12490549683570862 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0 ], [ 0.2578985095024109, 0.2421015053987503, 0.12490549683570862 ], [ 0.2578985095024109, 0.2421015053987503, 0.875094473361969 ], [ 0.7421014904975891, 0.7578985095024109, 0.12490549683570862 ], [ 0.7421014904975891, 0.7578985095024109, 0.875094473361969 ] ]
{ "a": 5.423060894012451, "b": 5.423060894012451, "c": 15.416374206542969, "alpha": 90, "beta": 90, "gamma": 90 }
140
CoF3
general_inorganic
false
null
1.6435
0
-2.150929
false
[ "halide" ]
null
mp-12772
[ "Al", "Hf" ]
[ 72, 72, 72, 72, 72, 72, 72, 72, 13, 13, 13, 13 ]
12
2
[ [ 0.34894195199012756, 0.8489419221878052, 0 ], [ 0.6510580778121948, 0.8489419221878052, 0.5 ], [ 0.6510580778121948, 0.15105804800987244, 0 ], [ 0.34894195199012756, 0.15105804800987244, 0.5 ], [ 0.8489419221878052, 0.34894195199012756, 0.5 ], [ 0.15105804800987244, 0.34894195199012756, 0 ], [ 0.15105804800987244, 0.6510580778121948, 0.5 ], [ 0.8489419221878052, 0.6510580778121948, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.812222957611084, "b": 6.812222957611084, "c": 5.2123494148254395, "alpha": 90, "beta": 90, "gamma": 90 }
140
Hf2Al
hard_negative
false
null
0
0.037185
-0.310079
true
[ "metallic" ]
null
mp-12773
[ "Al", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 13, 13, 13, 13 ]
12
2
[ [ 0.348598837852478, 0.15140117704868317, 0 ], [ 0.348598837852478, 0.848598837852478, 0.5 ], [ 0.651401162147522, 0.848598837852478, 0 ], [ 0.651401162147522, 0.15140117704868317, 0.5 ], [ 0.848598837852478, 0.651401162147522, 0.5 ], [ 0.848598837852478, 0.348598837852478, 0 ], [ 0.15140117704868317, 0.348598837852478, 0.5 ], [ 0.15140117704868317, 0.651401162147522, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 6.846888065338135, "b": 6.846888065338135, "c": 5.377033233642578, "alpha": 90, "beta": 90, "gamma": 90 }
140
Zr2Al
hard_negative
false
null
0
0.043625
-0.368385
true
[ "metallic" ]
null
mp-1278
[ "Si", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 14, 14, 14, 14 ]
12
2
[ [ 0.6579869985580444, 0.15798701345920563, 0.5 ], [ 0.6579869985580444, 0.8420130014419556, 0 ], [ 0.3420129716396332, 0.15798701345920563, 0 ], [ 0.3420129716396332, 0.8420130014419556, 0.5 ], [ 0.15798701345920563, 0.6579869985580444, 0 ], [ 0.15798701345920563, 0.3420129716396332, 0.5 ], [ 0.8420130014419556, 0.6579869985580444, 0.5 ], [ 0.8420130014419556, 0.3420129716396332, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.619433879852295, "b": 6.619433879852295, "c": 5.314680099487305, "alpha": 90, "beta": 90, "gamma": 90 }
140
Zr2Si
hard_negative
false
null
0
0
-0.83311
true
[ "metallic" ]
null
mp-13052
[ "Si", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.7935680150985718, 0.9156100153923035, 0 ], [ 0.20643199980258942, 0.08438999950885773, 0 ], [ 0.4156099855899811, 0.7064319849014282, 0.5 ], [ 0.5843899846076965, 0.2935679852962494, 0.5 ], [ 0.4156099855899811, 0.2935679852962494, 0 ], [ 0.20643199980258942, 0.9156100153923035, 0.5 ], [ 0.7935680150985718, 0.08438999950885773, 0.5 ], [ 0.5843899846076965, 0.7064319849014282, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.2935679852962494, 0.4156099855899811, 0.5 ], [ 0.7064319849014282, 0.5843899846076965, 0.5 ], [ 0.9156100153923035, 0.20643199980258942, 0 ], [ 0.08438999950885773, 0.7935680150985718, 0 ], [ 0.9156100153923035, 0.7935680150985718, 0.5 ], [ 0.7064319849014282, 0.4156099855899811, 0 ], [ 0.2935679852962494, 0.5843899846076965, 0 ], [ 0.08438999950885773, 0.20643199980258942, 0.5 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.3457460105419159, 0.8457459807395935, 0 ], [ 0.6542540192604065, 0.8457459807395935, 0.5 ], [ 0.3457460105419159, 0.1542540043592453, 0.5 ], [ 0.6542540192604065, 0.1542540043592453, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.8457459807395935, 0.3457460105419159, 0.5 ], [ 0.1542540043592453, 0.3457460105419159, 0 ], [ 0.8457459807395935, 0.6542540192604065, 0 ], [ 0.1542540043592453, 0.6542540192604065, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 12.564997673034668, "b": 12.564997673034668, "c": 6.502813816070557, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sr5Si3
hard_negative
false
null
0
0.1046
-0.351917
true
[ "metallic" ]
null
mp-13208
[ "Mg", "Pt" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 78, 78, 78, 78 ]
12
2
[ [ 0.6810713410377502, 0.8189286589622498, 0 ], [ 0.18107135593891144, 0.6810713410377502, 0 ], [ 0.8189286589622498, 0.6810713410377502, 0.5 ], [ 0.31892862915992737, 0.8189286589622498, 0.5 ], [ 0.18107135593891144, 0.31892862915992737, 0.5 ], [ 0.6810713410377502, 0.18107135593891144, 0.5 ], [ 0.31892862915992737, 0.18107135593891144, 0 ], [ 0.8189286589622498, 0.31892862915992737, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 6.303356647491455, "b": 6.303356647491455, "c": 5.632863998413086, "alpha": 90, "beta": 90, "gamma": 90 }
140
Mg2Pt
hard_negative
false
null
0
0
-0.688233
true
[ "metallic" ]
null
mp-1332
[ "Si", "Mo" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
32
2
[ [ 0.33278313279151917, 0.16721688210964203, 0 ], [ 0.33278313279151917, 0.8327831029891968, 0.5 ], [ 0.6672168970108032, 0.16721688210964203, 0.5 ], [ 0.6672168970108032, 0.8327831029891968, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.8327831029891968, 0.6672168970108032, 0.5 ], [ 0.8327831029891968, 0.33278313279151917, 0 ], [ 0.16721688210964203, 0.6672168970108032, 0 ], [ 0.16721688210964203, 0.33278313279151917, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.42306122183799744, 0.7238804697990417, 0 ], [ 0.5769387483596802, 0.27611950039863586, 0 ], [ 0.22388048470020294, 0.07693877071142197, 0.5 ], [ 0.7761195302009583, 0.9230612516403198, 0.5 ], [ 0.7761195302009583, 0.07693877071142197, 0 ], [ 0.42306122183799744, 0.27611950039863586, 0.5 ], [ 0.5769387483596802, 0.7238804697990417, 0.5 ], [ 0.22388048470020294, 0.9230612516403198, 0 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.9230612516403198, 0.22388048470020294, 0.5 ], [ 0.07693877071142197, 0.7761195302009583, 0.5 ], [ 0.7238804697990417, 0.5769387483596802, 0 ], [ 0.27611950039863586, 0.42306122183799744, 0 ], [ 0.27611950039863586, 0.5769387483596802, 0.5 ], [ 0.9230612516403198, 0.7761195302009583, 0 ], [ 0.07693877071142197, 0.22388048470020294, 0 ], [ 0.7238804697990417, 0.42306122183799744, 0.5 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ] ]
{ "a": 9.646049499511719, "b": 9.646049499511719, "c": 4.897116661071777, "alpha": 90, "beta": 90, "gamma": 90 }
140
Si3Mo5
hard_negative
false
null
0
0
-0.398961
true
[ "metallic" ]
null
mp-1363
[ "Na", "Au" ]
[ 11, 11, 11, 11, 11, 11, 11, 11, 79, 79, 79, 79 ]
12
2
[ [ 0.3253072500228882, 0.8253072500228882, 0.5 ], [ 0.6746927499771118, 0.8253072500228882, 0 ], [ 0.6746927499771118, 0.174692764878273, 0.5 ], [ 0.3253072500228882, 0.174692764878273, 0 ], [ 0.8253072500228882, 0.3253072500228882, 0 ], [ 0.174692764878273, 0.3253072500228882, 0.5 ], [ 0.174692764878273, 0.6746927499771118, 0 ], [ 0.8253072500228882, 0.6746927499771118, 0.5 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 7.296892166137695, "b": 7.296892166137695, "c": 5.616950511932373, "alpha": 90, "beta": 90, "gamma": 90 }
140
Na2Au
hard_negative
false
null
0
0
-0.297318
true
[ "metallic" ]
null
mp-13686
[ "Si", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 41, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14 ]
32
2
[ [ 0.8336325287818909, 0.6663674712181091, 0.35118478536605835 ], [ 0.6663674712181091, 0.16636748611927032, 0.35118478536605835 ], [ 0.3336324989795685, 0.8336325287818909, 0.35118478536605835 ], [ 0.8336325287818909, 0.3336324989795685, 0.14881521463394165 ], [ 0.16636748611927032, 0.3336324989795685, 0.35118478536605835 ], [ 0.6663674712181091, 0.8336325287818909, 0.14881521463394165 ], [ 0.3336324989795685, 0.16636748611927032, 0.14881521463394165 ], [ 0.16636748611927032, 0.6663674712181091, 0.14881521463394165 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.3336324989795685, 0.16636748611927032, 0.8511847853660583 ], [ 0.16636748611927032, 0.6663674712181091, 0.8511847853660583 ], [ 0.8336325287818909, 0.3336324989795685, 0.8511847853660583 ], [ 0.3336324989795685, 0.8336325287818909, 0.6488152146339417 ], [ 0.6663674712181091, 0.8336325287818909, 0.8511847853660583 ], [ 0.16636748611927032, 0.3336324989795685, 0.6488152146339417 ], [ 0.8336325287818909, 0.6663674712181091, 0.6488152146339417 ], [ 0.6663674712181091, 0.16636748611927032, 0.6488152146339417 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.12846070528030396, 0.628460705280304, 0.5 ], [ 0.37153929471969604, 0.12846070528030396, 0.5 ], [ 0.12846070528030396, 0.37153929471969604, 0 ], [ 0.37153929471969604, 0.871539294719696, 0 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.628460705280304, 0.12846070528030396, 0 ], [ 0.871539294719696, 0.628460705280304, 0 ], [ 0.628460705280304, 0.871539294719696, 0.5 ], [ 0.871539294719696, 0.37153929471969604, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.601226329803467, "b": 6.601226329803467, "c": 11.927119255065918, "alpha": 90, "beta": 90, "gamma": 90 }
140
Nb5Si3
hard_negative
false
null
0
0
-0.723215
true
[ "metallic" ]
null
mp-1385977
[ "F", "Mn" ]
[ 25, 25, 25, 25, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
20
2
[ [ 0.5, 0, 0 ], [ 0, 0.5, 0 ], [ 0, 0.5, 0.5 ], [ 0.5, 0, 0.5 ], [ 0.3319435119628906, 0.8319435119628906, 0.12046749889850616 ], [ 0.8319435119628906, 0.3319435119628906, 0.37953248620033264 ], [ 0.16805650293827057, 0.6680564880371094, 0.37953248620033264 ], [ 0.3319435119628906, 0.16805650293827057, 0.37953248620033264 ], [ 0.6680564880371094, 0.16805650293827057, 0.12046749889850616 ], [ 0.8319435119628906, 0.6680564880371094, 0.12046749889850616 ], [ 0.16805650293827057, 0.3319435119628906, 0.12046749889850616 ], [ 0.6680564880371094, 0.8319435119628906, 0.37953248620033264 ], [ 0.8319435119628906, 0.3319435119628906, 0.620467483997345 ], [ 0.3319435119628906, 0.8319435119628906, 0.879532516002655 ], [ 0.6680564880371094, 0.16805650293827057, 0.879532516002655 ], [ 0.8319435119628906, 0.6680564880371094, 0.879532516002655 ], [ 0.16805650293827057, 0.6680564880371094, 0.620467483997345 ], [ 0.3319435119628906, 0.16805650293827057, 0.620467483997345 ], [ 0.6680564880371094, 0.8319435119628906, 0.620467483997345 ], [ 0.16805650293827057, 0.3319435119628906, 0.879532516002655 ] ]
{ "a": 5.459956169128418, "b": 5.459956169128418, "c": 10.163175582885742, "alpha": 90, "beta": 90, "gamma": 90 }
140
MnF4
general_inorganic
false
null
0.1808
0.33212
-2.064413
false
[ "halide" ]
null
mp-1397055
[ "F", "Co" ]
[ 27, 27, 27, 27, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
20
2
[ [ 0, 0.5, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0.33958929777145386, 0.8395892977714539, 0.12260685116052628 ], [ 0.8395892977714539, 0.33958929777145386, 0.3773931562900543 ], [ 0.16041070222854614, 0.6604107022285461, 0.3773931562900543 ], [ 0.33958929777145386, 0.16041070222854614, 0.3773931562900543 ], [ 0.6604107022285461, 0.16041070222854614, 0.12260685116052628 ], [ 0.8395892977714539, 0.6604107022285461, 0.12260685116052628 ], [ 0.16041070222854614, 0.33958929777145386, 0.12260685116052628 ], [ 0.6604107022285461, 0.8395892977714539, 0.3773931562900543 ], [ 0.8395892977714539, 0.33958929777145386, 0.6226068735122681 ], [ 0.33958929777145386, 0.8395892977714539, 0.8773931264877319 ], [ 0.6604107022285461, 0.16041070222854614, 0.8773931264877319 ], [ 0.8395892977714539, 0.6604107022285461, 0.8773931264877319 ], [ 0.16041070222854614, 0.6604107022285461, 0.6226068735122681 ], [ 0.33958929777145386, 0.16041070222854614, 0.6226068735122681 ], [ 0.6604107022285461, 0.8395892977714539, 0.6226068735122681 ], [ 0.16041070222854614, 0.33958929777145386, 0.8773931264877319 ] ]
{ "a": 5.396020889282227, "b": 5.396020889282227, "c": 9.736091613769531, "alpha": 90, "beta": 90, "gamma": 90 }
140
CoF4
general_inorganic
false
null
1.614
0.007735
-1.713008
false
[ "halide" ]
null
mp-15617
[ "B", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5 ]
32
2
[ [ 0.32886484265327454, 0.8288648724555969, 0.3540138006210327 ], [ 0.8288648724555969, 0.32886484265327454, 0.14598619937896729 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6711351275444031, 0.17113515734672546, 0.3540138006210327 ], [ 0.8288648724555969, 0.6711351275444031, 0.3540138006210327 ], [ 0.17113515734672546, 0.32886484265327454, 0.3540138006210327 ], [ 0.6711351275444031, 0.8288648724555969, 0.14598619937896729 ], [ 0.32886484265327454, 0.17113515734672546, 0.14598619937896729 ], [ 0.17113515734672546, 0.6711351275444031, 0.14598619937896729 ], [ 0.8288648724555969, 0.32886484265327454, 0.8540138006210327 ], [ 0.32886484265327454, 0.8288648724555969, 0.6459861993789673 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.17113515734672546, 0.6711351275444031, 0.8540138006210327 ], [ 0.32886484265327454, 0.17113515734672546, 0.8540138006210327 ], [ 0.6711351275444031, 0.8288648724555969, 0.8540138006210327 ], [ 0.17113515734672546, 0.32886484265327454, 0.6459861993789673 ], [ 0.8288648724555969, 0.6711351275444031, 0.6459861993789673 ], [ 0.6711351275444031, 0.17113515734672546, 0.6459861993789673 ], [ 0.3818747103214264, 0.8818747401237488, 0 ], [ 0.11812528222799301, 0.3818747103214264, 0 ], [ 0.8818747401237488, 0.6181252598762512, 0 ], [ 0.6181252598762512, 0.11812528222799301, 0 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.8818747401237488, 0.3818747103214264, 0.5 ], [ 0.6181252598762512, 0.8818747401237488, 0.5 ], [ 0.3818747103214264, 0.11812528222799301, 0.5 ], [ 0.11812528222799301, 0.6181252598762512, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 5.410479545593262, "b": 5.410479545593262, "c": 9.864100456237793, "alpha": 90, "beta": 90, "gamma": 90 }
140
Cr5B3
hard_negative
false
null
0
0.041959
-0.266114
true
[ "metallic" ]
null
mp-15809
[ "B", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 5, 5, 5, 5 ]
12
2
[ [ 0.6656414866447449, 0.8343585133552551, 0.5 ], [ 0.3343585133552551, 0.8343585133552551, 0 ], [ 0.8343585133552551, 0.6656414866447449, 0 ], [ 0.16564150154590607, 0.6656414866447449, 0.5 ], [ 0.16564150154590607, 0.3343585133552551, 0 ], [ 0.8343585133552551, 0.3343585133552551, 0.5 ], [ 0.3343585133552551, 0.16564150154590607, 0.5 ], [ 0.6656414866447449, 0.16564150154590607, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 5.11054801940918, "b": 5.11054801940918, "c": 4.243863582611084, "alpha": 90, "beta": 90, "gamma": 90 }
140
Cr2B
hard_negative
false
null
0
0.06717
-0.206673
true
[ "metallic" ]
null
mp-16223
[ "Te", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
32
2
[ [ 0.7759755253791809, 0.9171555042266846, 0 ], [ 0.22402450442314148, 0.08284450322389603, 0 ], [ 0.5828444957733154, 0.2759754955768585, 0.5 ], [ 0.41715550422668457, 0.7240244746208191, 0.5 ], [ 0.7759755253791809, 0.08284450322389603, 0.5 ], [ 0.41715550422668457, 0.2759754955768585, 0 ], [ 0.5828444957733154, 0.7240244746208191, 0 ], [ 0.22402450442314148, 0.9171555042266846, 0.5 ], [ 0.2759754955768585, 0.41715550422668457, 0.5 ], [ 0.7240244746208191, 0.5828444957733154, 0.5 ], [ 0.08284450322389603, 0.7759755253791809, 0 ], [ 0.9171555042266846, 0.22402450442314148, 0 ], [ 0.2759754955768585, 0.5828444957733154, 0 ], [ 0.9171555042266846, 0.7759755253791809, 0.5 ], [ 0.08284450322389603, 0.22402450442314148, 0.5 ], [ 0.7240244746208191, 0.41715550422668457, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0.33797550201416016, 0.16202449798583984, 0.5 ], [ 0.33797550201416016, 0.8379755020141602, 0 ], [ 0.6620244979858398, 0.16202449798583984, 0 ], [ 0.6620244979858398, 0.8379755020141602, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0, 0.5, 0.25 ], [ 0.8379755020141602, 0.6620244979858398, 0 ], [ 0.8379755020141602, 0.33797550201416016, 0.5 ], [ 0.16202449798583984, 0.6620244979858398, 0.5 ], [ 0.16202449798583984, 0.33797550201416016, 0 ] ]
{ "a": 13.190053939819336, "b": 13.190053939819336, "c": 6.222991943359375, "alpha": 90, "beta": 90, "gamma": 90 }
140
TlTe
hard_negative
false
null
0
0.149599
-0.319989
true
[ "metallic" ]
null
mp-1629
[ "Au", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 79, 79, 79, 79 ]
12
2
[ [ 0.3423784375190735, 0.1576215624809265, 0.5 ], [ 0.3423784375190735, 0.8423784375190735, 0 ], [ 0.6576215624809265, 0.8423784375190735, 0.5 ], [ 0.6576215624809265, 0.1576215624809265, 0 ], [ 0.8423784375190735, 0.6576215624809265, 0 ], [ 0.8423784375190735, 0.3423784375190735, 0.5 ], [ 0.1576215624809265, 0.3423784375190735, 0 ], [ 0.1576215624809265, 0.6576215624809265, 0.5 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 7.483076095581055, "b": 7.483076095581055, "c": 5.994884967803955, "alpha": 90, "beta": 90, "gamma": 90 }
140
Th2Au
hard_negative
false
null
0
0
-0.420564
true
[ "metallic" ]
null
mp-16315
[ "Ge", "Pt" ]
[ 32, 32, 32, 32, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78, 78 ]
16
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.3082731068134308, 0.8082731366157532, 0 ], [ 0.1917268931865692, 0.6917268633842468, 0.5 ], [ 0.1917268931865692, 0.3082731068134308, 0 ], [ 0.8082731366157532, 0.6917268633842468, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.8082731366157532, 0.3082731068134308, 0.5 ], [ 0.6917268633842468, 0.1917268931865692, 0 ], [ 0.6917268633842468, 0.8082731366157532, 0.5 ], [ 0.3082731068134308, 0.1917268931865692, 0.5 ] ]
{ "a": 5.534868240356445, "b": 5.534868240356445, "c": 7.9908366203308105, "alpha": 90, "beta": 90, "gamma": 90 }
140
GePt3
hard_negative
false
null
0
0
-0.322515
true
[ "metallic" ]
null
mp-16370
[ "Ge", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 32, 32, 32, 32 ]
12
2
[ [ 0.1639133095741272, 0.3360866904258728, 0 ], [ 0.3360866904258728, 0.8360866904258728, 0 ], [ 0.3360866904258728, 0.1639133095741272, 0.5 ], [ 0.1639133095741272, 0.6639133095741272, 0.5 ], [ 0.6639133095741272, 0.8360866904258728, 0.5 ], [ 0.8360866904258728, 0.3360866904258728, 0.5 ], [ 0.8360866904258728, 0.6639133095741272, 0 ], [ 0.6639133095741272, 0.1639133095741272, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 7.3989410400390625, "b": 7.3989410400390625, "c": 6.124232769012451, "alpha": 90, "beta": 90, "gamma": 90 }
140
Th2Ge
hard_negative
false
null
0
0
-0.640884
true
[ "metallic" ]
null
mp-1651
[ "Al", "Th" ]
[ 90, 90, 90, 90, 90, 90, 90, 90, 13, 13, 13, 13 ]
12
2
[ [ 0.6575151085853577, 0.15751507878303528, 0.5 ], [ 0.6575151085853577, 0.8424848914146423, 0 ], [ 0.3424849212169647, 0.15751507878303528, 0 ], [ 0.3424849212169647, 0.8424848914146423, 0.5 ], [ 0.15751507878303528, 0.6575151085853577, 0 ], [ 0.15751507878303528, 0.3424849212169647, 0.5 ], [ 0.8424848914146423, 0.6575151085853577, 0.5 ], [ 0.8424848914146423, 0.3424849212169647, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 7.698462009429932, "b": 7.698462009429932, "c": 5.7149810791015625, "alpha": 90, "beta": 90, "gamma": 90 }
140
Th2Al
hard_negative
false
null
0
0
-0.262415
true
[ "metallic" ]
null
mp-16724
[ "Al", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13, 13 ]
32
2
[ [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.28050312399864197, 0.5783649682998657, 0.5 ], [ 0.9216350317001343, 0.7805030941963196, 0 ], [ 0.07836493849754333, 0.21949687600135803, 0 ], [ 0.7194969058036804, 0.42163506150245667, 0.5 ], [ 0.07836493849754333, 0.7805030941963196, 0.5 ], [ 0.9216350317001343, 0.21949687600135803, 0.5 ], [ 0.28050312399864197, 0.42163506150245667, 0 ], [ 0.7194969058036804, 0.5783649682998657, 0 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.7805030941963196, 0.07836493849754333, 0 ], [ 0.42163506150245667, 0.28050312399864197, 0.5 ], [ 0.5783649682998657, 0.7194969058036804, 0.5 ], [ 0.21949687600135803, 0.9216350317001343, 0 ], [ 0.5783649682998657, 0.28050312399864197, 0 ], [ 0.42163506150245667, 0.7194969058036804, 0 ], [ 0.7805030941963196, 0.9216350317001343, 0.5 ], [ 0.21949687600135803, 0.07836493849754333, 0.5 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.8364410996437073, 0.6635589003562927, 0.5 ], [ 0.8364410996437073, 0.3364410698413849, 0 ], [ 0.1635589301586151, 0.6635589003562927, 0 ], [ 0.1635589301586151, 0.3364410698413849, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0.3364410698413849, 0.1635589301586151, 0 ], [ 0.3364410698413849, 0.8364410996437073, 0.5 ], [ 0.6635589003562927, 0.1635589301586151, 0.5 ], [ 0.6635589003562927, 0.8364410996437073, 0 ] ]
{ "a": 11.114222526550293, "b": 11.114222526550293, "c": 5.365871429443359, "alpha": 90, "beta": 90, "gamma": 90 }
140
Zr5Al3
hard_negative
false
null
0
0.02274
-0.435864
true
[ "metallic" ]
null
mp-17094
[ "Ge", "Mo" ]
[ 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42, 42 ]
32
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.6679911017417908, 0.8320088982582092, 0 ], [ 0.6679911017417908, 0.16799113154411316, 0.5 ], [ 0.33200886845588684, 0.8320088982582092, 0.5 ], [ 0.33200886845588684, 0.16799113154411316, 0 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ], [ 0.16799113154411316, 0.33200886845588684, 0.5 ], [ 0.16799113154411316, 0.6679911017417908, 0 ], [ 0.8320088982582092, 0.33200886845588684, 0 ], [ 0.8320088982582092, 0.6679911017417908, 0.5 ], [ 0.7702354192733765, 0.9227232336997986, 0.5 ], [ 0.22976459562778473, 0.07727676630020142, 0.5 ], [ 0.5, 0, 0.75 ], [ 0.5, 0, 0.25 ], [ 0.4227232336997986, 0.7297645807266235, 0 ], [ 0.5772767663002014, 0.27023541927337646, 0 ], [ 0.22976459562778473, 0.9227232336997986, 0 ], [ 0.5772767663002014, 0.7297645807266235, 0.5 ], [ 0.4227232336997986, 0.27023541927337646, 0.5 ], [ 0.7702354192733765, 0.07727676630020142, 0 ], [ 0.27023541927337646, 0.4227232336997986, 0 ], [ 0.7297645807266235, 0.5772767663002014, 0 ], [ 0, 0.5, 0.25 ], [ 0, 0.5, 0.75 ], [ 0.9227232336997986, 0.22976459562778473, 0.5 ], [ 0.07727676630020142, 0.7702354192733765, 0.5 ], [ 0.7297645807266235, 0.4227232336997986, 0.5 ], [ 0.07727676630020142, 0.22976459562778473, 0 ], [ 0.9227232336997986, 0.7702354192733765, 0 ], [ 0.27023541927337646, 0.5772767663002014, 0.5 ] ]
{ "a": 9.848478317260742, "b": 9.848478317260742, "c": 4.963654518127441, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ge3Mo5
hard_negative
false
null
0
0.04251
-0.111208
true
[ "metallic" ]
null
mp-1726
[ "O", "K" ]
[ 19, 19, 19, 19, 19, 19, 19, 19, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
32
2
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{ "a": 8.834646224975586, "b": 8.834646224975586, "c": 7.233230113983154, "alpha": 90, "beta": 90, "gamma": 90 }
140
KO3
general_inorganic
false
null
0.4127
0.097025
-0.651056
false
[ "oxide" ]
null
mp-17325
[ "Sn", "Ba" ]
[ 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 56, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
32
2
[ [ 0.8199165463447571, 0.31991657614707947, 0.3583294451236725 ], [ 0.31991657614707947, 0.8199165463447571, 0.14167055487632751 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.18008343875408173, 0.6800834536552429, 0.3583294451236725 ], [ 0.31991657614707947, 0.18008343875408173, 0.3583294451236725 ], [ 0.6800834536552429, 0.8199165463447571, 0.3583294451236725 ], [ 0.18008343875408173, 0.31991657614707947, 0.14167055487632751 ], [ 0.8199165463447571, 0.6800834536552429, 0.14167055487632751 ], [ 0.6800834536552429, 0.18008343875408173, 0.14167055487632751 ], [ 0.31991657614707947, 0.8199165463447571, 0.8583294153213501 ], [ 0.8199165463447571, 0.31991657614707947, 0.6416705846786499 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.6800834536552429, 0.18008343875408173, 0.8583294153213501 ], [ 0.8199165463447571, 0.6800834536552429, 0.8583294153213501 ], [ 0.18008343875408173, 0.31991657614707947, 0.8583294153213501 ], [ 0.6800834536552429, 0.8199165463447571, 0.6416705846786499 ], [ 0.31991657614707947, 0.18008343875408173, 0.6416705846786499 ], [ 0.18008343875408173, 0.6800834536552429, 0.6416705846786499 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.6142783761024475, 0.1142783984541893, 0.5 ], [ 0.8857216238975525, 0.6142783761024475, 0.5 ], [ 0.1142783984541893, 0.3857215940952301, 0.5 ], [ 0.3857215940952301, 0.8857216238975525, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.1142783984541893, 0.6142783761024475, 0 ], [ 0.3857215940952301, 0.1142783984541893, 0 ], [ 0.6142783761024475, 0.8857216238975525, 0 ], [ 0.8857216238975525, 0.3857215940952301, 0 ] ]
{ "a": 9.085736274719238, "b": 9.085736274719238, "c": 17.271677017211914, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ba5Sn3
hard_negative
false
null
0
0.011262
-0.620259
true
[ "metallic" ]
null
mp-174
[ "Te", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 81, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
32
2
[ [ 0.8518930673599243, 0.6481069326400757, 0.3425021767616272 ], [ 0.6481069326400757, 0.8518930673599243, 0.157497838139534 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.14810694754123688, 0.35189303755760193, 0.3425021767616272 ], [ 0.6481069326400757, 0.14810694754123688, 0.3425021767616272 ], [ 0.35189303755760193, 0.8518930673599243, 0.3425021767616272 ], [ 0.14810694754123688, 0.6481069326400757, 0.157497838139534 ], [ 0.8518930673599243, 0.35189303755760193, 0.157497838139534 ], [ 0.35189303755760193, 0.14810694754123688, 0.157497838139534 ], [ 0.35189303755760193, 0.14810694754123688, 0.8425021767616272 ], [ 0.14810694754123688, 0.35189303755760193, 0.6574978232383728 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.6481069326400757, 0.8518930673599243, 0.8425021767616272 ], [ 0.14810694754123688, 0.6481069326400757, 0.8425021767616272 ], [ 0.8518930673599243, 0.35189303755760193, 0.8425021767616272 ], [ 0.6481069326400757, 0.14810694754123688, 0.6574978232383728 ], [ 0.35189303755760193, 0.8518930673599243, 0.6574978232383728 ], [ 0.8518930673599243, 0.6481069326400757, 0.6574978232383728 ], [ 0.15897111594676971, 0.3410288691520691, 0 ], [ 0.6589711308479309, 0.15897111594676971, 0 ], [ 0.3410288691520691, 0.8410288691520691, 0 ], [ 0.8410288691520691, 0.6589711308479309, 0 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.6589711308479309, 0.8410288691520691, 0.5 ], [ 0.15897111594676971, 0.6589711308479309, 0.5 ], [ 0.8410288691520691, 0.3410288691520691, 0.5 ], [ 0.3410288691520691, 0.15897111594676971, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 9.051522254943848, "b": 9.051522254943848, "c": 12.856804847717285, "alpha": 90, "beta": 90, "gamma": 90 }
140
Tl5Te3
hard_negative
false
null
0
0.010876
-0.432766
true
[ "metallic" ]
null
mp-17593
[ "Ge", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 73, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.8391808271408081, 0.6608191728591919, 0.3462364673614502 ], [ 0.6608191728591919, 0.1608191728591919, 0.3462364673614502 ], [ 0.3391808271408081, 0.8391808271408081, 0.3462364673614502 ], [ 0.8391808271408081, 0.3391808271408081, 0.1537635177373886 ], [ 0.1608191728591919, 0.3391808271408081, 0.3462364673614502 ], [ 0.6608191728591919, 0.8391808271408081, 0.1537635177373886 ], [ 0.3391808271408081, 0.1608191728591919, 0.1537635177373886 ], [ 0.1608191728591919, 0.6608191728591919, 0.1537635177373886 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.3391808271408081, 0.1608191728591919, 0.8462364673614502 ], [ 0.1608191728591919, 0.6608191728591919, 0.8462364673614502 ], [ 0.8391808271408081, 0.3391808271408081, 0.8462364673614502 ], [ 0.3391808271408081, 0.8391808271408081, 0.6537635326385498 ], [ 0.6608191728591919, 0.8391808271408081, 0.8462364673614502 ], [ 0.1608191728591919, 0.3391808271408081, 0.6537635326385498 ], [ 0.8391808271408081, 0.6608191728591919, 0.6537635326385498 ], [ 0.6608191728591919, 0.1608191728591919, 0.6537635326385498 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.1359204649925232, 0.6359204649925232, 0.5 ], [ 0.3640795350074768, 0.1359204649925232, 0.5 ], [ 0.1359204649925232, 0.3640795350074768, 0 ], [ 0.3640795350074768, 0.8640795350074768, 0 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.6359204649925232, 0.1359204649925232, 0 ], [ 0.8640795350074768, 0.6359204649925232, 0 ], [ 0.6359204649925232, 0.8640795350074768, 0.5 ], [ 0.8640795350074768, 0.3640795350074768, 0.5 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.634835720062256, "b": 6.634835720062256, "c": 12.016876220703125, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ta5Ge3
hard_negative
false
null
0
0
-0.409934
true
[ "metallic" ]
null
mp-17720
[ "Sr", "Sn" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50 ]
32
2
[ [ 0.17836901545524597, 0.6783689856529236, 0.13997900485992432 ], [ 0.32163098454475403, 0.17836901545524597, 0.13997900485992432 ], [ 0.6783689856529236, 0.8216310143470764, 0.13997900485992432 ], [ 0.17836901545524597, 0.32163098454475403, 0.3600209951400757 ], [ 0.8216310143470764, 0.6783689856529236, 0.3600209951400757 ], [ 0.6783689856529236, 0.17836901545524597, 0.3600209951400757 ], [ 0.32163098454475403, 0.8216310143470764, 0.3600209951400757 ], [ 0.8216310143470764, 0.32163098454475403, 0.13997900485992432 ], [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.6783689856529236, 0.17836901545524597, 0.6399790048599243 ], [ 0.8216310143470764, 0.6783689856529236, 0.6399790048599243 ], [ 0.17836901545524597, 0.32163098454475403, 0.6399790048599243 ], [ 0.6783689856529236, 0.8216310143470764, 0.8600209951400757 ], [ 0.32163098454475403, 0.17836901545524597, 0.8600209951400757 ], [ 0.17836901545524597, 0.6783689856529236, 0.8600209951400757 ], [ 0.8216310143470764, 0.32163098454475403, 0.8600209951400757 ], [ 0.32163098454475403, 0.8216310143470764, 0.6399790048599243 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.8800573945045471, 0.3800574243068695, 0.5 ], [ 0.6199426054954529, 0.8800573945045471, 0.5 ], [ 0.8800573945045471, 0.6199426054954529, 0 ], [ 0.6199426054954529, 0.11994259059429169, 0 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.3800574243068695, 0.8800573945045471, 0 ], [ 0.11994259059429169, 0.3800574243068695, 0 ], [ 0.3800574243068695, 0.11994259059429169, 0.5 ], [ 0.11994259059429169, 0.6199426054954529, 0.5 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ] ]
{ "a": 8.604792594909668, "b": 8.604792594909668, "c": 16.480663299560547, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sr5Sn3
hard_negative
false
null
0
0.003021
-0.737352
true
[ "metallic" ]
null
mp-17757
[ "Ge", "Sr" ]
[ 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 38, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0.8211307525634766, 0.6788692474365234, 0.36022061109542847 ], [ 0.6788692474365234, 0.17886924743652344, 0.36022061109542847 ], [ 0.32113075256347656, 0.8211307525634766, 0.36022061109542847 ], [ 0.8211307525634766, 0.32113075256347656, 0.13977938890457153 ], [ 0.17886924743652344, 0.32113075256347656, 0.36022061109542847 ], [ 0.6788692474365234, 0.8211307525634766, 0.13977938890457153 ], [ 0.32113075256347656, 0.17886924743652344, 0.13977938890457153 ], [ 0.17886924743652344, 0.6788692474365234, 0.13977938890457153 ], [ 0.5, 0.5, 0 ], [ 0, 0, 0 ], [ 0.32113075256347656, 0.17886924743652344, 0.8602206110954285 ], [ 0.17886924743652344, 0.6788692474365234, 0.8602206110954285 ], [ 0.8211307525634766, 0.32113075256347656, 0.8602206110954285 ], [ 0.32113075256347656, 0.8211307525634766, 0.6397793889045715 ], [ 0.6788692474365234, 0.8211307525634766, 0.8602206110954285 ], [ 0.17886924743652344, 0.32113075256347656, 0.6397793889045715 ], [ 0.8211307525634766, 0.6788692474365234, 0.6397793889045715 ], [ 0.6788692474365234, 0.17886924743652344, 0.6397793889045715 ], [ 0, 0, 0.5 ], [ 0.5, 0.5, 0.5 ], [ 0.6128970980644226, 0.1128971129655838, 0 ], [ 0.8871029019355774, 0.6128970980644226, 0 ], [ 0.6128970980644226, 0.8871029019355774, 0.5 ], [ 0.8871029019355774, 0.387102872133255, 0.5 ], [ 0.5, 0.5, 0.25 ], [ 0, 0, 0.25 ], [ 0.1128971129655838, 0.6128970980644226, 0.5 ], [ 0.387102872133255, 0.1128971129655838, 0.5 ], [ 0.1128971129655838, 0.387102872133255, 0 ], [ 0.387102872133255, 0.8871029019355774, 0 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 8.145255088806152, "b": 8.145255088806152, "c": 15.845251083374023, "alpha": 90, "beta": 90, "gamma": 90 }
140
Sr5Ge3
hard_negative
false
null
0
0.005282
-0.635959
true
[ "metallic" ]
null
mp-1836
[ "Se", "Tl" ]
[ 81, 81, 81, 81, 81, 81, 81, 81, 34, 34, 34, 34, 34, 34, 34, 34 ]
16
2
[ [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0, 0.25 ], [ 0, 0.5, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ], [ 0, 0.5, 0.75 ], [ 0.5, 0, 0.75 ], [ 0.176817387342453, 0.6768173575401306, 0 ], [ 0.323182612657547, 0.176817387342453, 0 ], [ 0.176817387342453, 0.323182612657547, 0.5 ], [ 0.323182612657547, 0.8231826424598694, 0.5 ], [ 0.6768173575401306, 0.176817387342453, 0.5 ], [ 0.8231826424598694, 0.6768173575401306, 0.5 ], [ 0.6768173575401306, 0.8231826424598694, 0 ], [ 0.8231826424598694, 0.323182612657547, 0 ] ]
{ "a": 8.154178619384766, "b": 8.154178619384766, "c": 7.078824996948242, "alpha": 90, "beta": 90, "gamma": 90 }
140
TlSe
general_inorganic
false
null
0.198
0
-0.373153
false
null
null
mp-1841
[ "Si", "Ir" ]
[ 14, 14, 14, 14, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77, 77 ]
16
2
[ [ 0, 0.5, 0.25 ], [ 0.5, 0, 0.25 ], [ 0.5, 0, 0.75 ], [ 0, 0.5, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.1840122789144516, 0.6840122938156128, 0 ], [ 0.3159877061843872, 0.1840122789144516, 0 ], [ 0.6840122938156128, 0.8159877061843872, 0 ], [ 0.8159877061843872, 0.3159877061843872, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.6840122938156128, 0.1840122789144516, 0.5 ], [ 0.8159877061843872, 0.6840122938156128, 0.5 ], [ 0.1840122789144516, 0.3159877061843872, 0.5 ], [ 0.3159877061843872, 0.8159877061843872, 0.5 ] ]
{ "a": 5.254073143005371, "b": 5.254073143005371, "c": 7.9911346435546875, "alpha": 90, "beta": 90, "gamma": 90 }
140
SiIr3
hard_negative
false
null
0
0
-0.404168
true
[ "metallic" ]
null
mp-1867
[ "Ni", "Ta" ]
[ 73, 73, 73, 73, 73, 73, 73, 73, 28, 28, 28, 28 ]
12
2
[ [ 0.6590092182159424, 0.15900921821594238, 0.5 ], [ 0.6590092182159424, 0.8409907817840576, 0 ], [ 0.3409907817840576, 0.15900921821594238, 0 ], [ 0.3409907817840576, 0.8409907817840576, 0.5 ], [ 0.15900921821594238, 0.6590092182159424, 0 ], [ 0.15900921821594238, 0.3409907817840576, 0.5 ], [ 0.8409907817840576, 0.6590092182159424, 0.5 ], [ 0.8409907817840576, 0.3409907817840576, 0 ], [ 0, 0, 0.75 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.5, 0.5, 0.75 ] ]
{ "a": 6.196194648742676, "b": 6.196194648742676, "c": 4.83922004699707, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ta2Ni
hard_negative
false
null
0
0
-0.238483
true
[ "metallic" ]
null
mp-1884
[ "Ca", "Ge" ]
[ 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 20, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32, 32 ]
32
2
[ [ 0, 0, 0 ], [ 0.5, 0.5, 0 ], [ 0.17918869853019714, 0.6791886687278748, 0.13902711868286133 ], [ 0.32081130146980286, 0.17918869853019714, 0.13902711868286133 ], [ 0.6791886687278748, 0.8208113312721252, 0.13902711868286133 ], [ 0.17918869853019714, 0.32081130146980286, 0.36097288131713867 ], [ 0.8208113312721252, 0.6791886687278748, 0.36097288131713867 ], [ 0.6791886687278748, 0.17918869853019714, 0.36097288131713867 ], [ 0.32081130146980286, 0.8208113312721252, 0.36097288131713867 ], [ 0.8208113312721252, 0.32081130146980286, 0.13902711868286133 ], [ 0.5, 0.5, 0.5 ], [ 0, 0, 0.5 ], [ 0.6791886687278748, 0.17918869853019714, 0.6390271186828613 ], [ 0.8208113312721252, 0.6791886687278748, 0.6390271186828613 ], [ 0.17918869853019714, 0.32081130146980286, 0.6390271186828613 ], [ 0.6791886687278748, 0.8208113312721252, 0.8609728813171387 ], [ 0.32081130146980286, 0.17918869853019714, 0.8609728813171387 ], [ 0.17918869853019714, 0.6791886687278748, 0.8609728813171387 ], [ 0.8208113312721252, 0.32081130146980286, 0.8609728813171387 ], [ 0.32081130146980286, 0.8208113312721252, 0.6390271186828613 ], [ 0, 0, 0.25 ], [ 0.5, 0.5, 0.25 ], [ 0.8825809955596924, 0.3825809955596924, 0.5 ], [ 0.6174190044403076, 0.8825809955596924, 0.5 ], [ 0.8825809955596924, 0.6174190044403076, 0 ], [ 0.6174190044403076, 0.11741898953914642, 0 ], [ 0.5, 0.5, 0.75 ], [ 0, 0, 0.75 ], [ 0.3825809955596924, 0.8825809955596924, 0 ], [ 0.11741898953914642, 0.3825809955596924, 0 ], [ 0.3825809955596924, 0.11741898953914642, 0.5 ], [ 0.11741898953914642, 0.6174190044403076, 0.5 ] ]
{ "a": 7.708946228027344, "b": 7.708946228027344, "c": 14.795166015625, "alpha": 90, "beta": 90, "gamma": 90 }
140
Ca5Ge3
hard_negative
false
null
0
0.001822
-0.722312
true
[ "metallic" ]
null
mp-1915
[ "B", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 5, 5, 5, 5 ]
12
2
[ [ 0.16755123436450958, 0.6675512194633484, 0.5 ], [ 0.16755123436450958, 0.3324487805366516, 0 ], [ 0.3324487805366516, 0.8324487805366516, 0 ], [ 0.3324487805366516, 0.16755123436450958, 0.5 ], [ 0.6675512194633484, 0.16755123436450958, 0 ], [ 0.6675512194633484, 0.8324487805366516, 0.5 ], [ 0.8324487805366516, 0.3324487805366516, 0.5 ], [ 0.8324487805366516, 0.6675512194633484, 0 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.5, 0.5, 0.75 ], [ 0.5, 0.5, 0.25 ] ]
{ "a": 5.091390132904053, "b": 5.091390132904053, "c": 4.230264663696289, "alpha": 90, "beta": 90, "gamma": 90 }
140
Fe2B
hard_negative
false
null
0
0
-0.307493
true
[ "metallic" ]
null