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-974341
[ "Ru", "Rh" ]
[ 44, 44, 45, 45, 45, 45, 45, 45 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16759677231311798, 0.33519354462623596, 0.25 ], [ 0.6648064851760864, 0.8324032425880432, 0.25 ], [ 0.16759677231311798, 0.8324032425880432, 0.25 ], [ 0.8324032425880432, 0.6648064851760864, 0.75 ], [ 0.33519354462623596, 0.16759677231311798, 0.75 ], [ 0.8324032425880432, 0.16759677231311798, 0.75 ] ]
{ "a": 5.418450355529785, "b": 5.418450355529785, "c": 4.324122905731201, "alpha": 90, "beta": 90, "gamma": 120 }
194
RuRh3
hard_negative
false
null
0
0.045454
0.045084
true
[ "metallic" ]
null
mp-974365
[ "Ru", "Au" ]
[ 44, 44, 79, 79, 79, 79, 79, 79 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.33806800842285156, 0.16903400421142578, 0.75 ], [ 0.8309659957885742, 0.16903400421142578, 0.75 ], [ 0.8309659957885742, 0.6619319915771484, 0.75 ], [ 0.6619319915771484, 0.8309659957885742, 0.25 ], [ 0.16903400421142578, 0.8309659957885742, 0.25 ], [ 0.16903400421142578, 0.33806800842285156, 0.25 ] ]
{ "a": 5.844560146331787, "b": 5.844560146331787, "c": 4.7047858238220215, "alpha": 90, "beta": 90, "gamma": 120 }
194
RuAu3
hard_negative
false
null
0
0.390215
0.390215
true
[ "metallic" ]
null
mp-974372
[ "Se", "Rh" ]
[ 45, 45, 45, 45, 45, 45, 34, 34 ]
8
2
[ [ 0.32928699254989624, 0.16464349627494812, 0.75 ], [ 0.8353564739227295, 0.16464349627494812, 0.75 ], [ 0.8353564739227295, 0.6707130074501038, 0.75 ], [ 0.6707130074501038, 0.8353564739227295, 0.25 ], [ 0.16464349627494812, 0.8353564739227295, 0.25 ], [ 0.16464349627494812, 0.32928699254989624, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.600284576416016, "b": 5.600284576416016, "c": 4.448812007904053, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rh3Se
hard_negative
false
null
0
0.34584
0.132444
true
[ "metallic" ]
null
mp-974408
[ "W", "Re" ]
[ 75, 75, 75, 75, 75, 75, 74, 74 ]
8
2
[ [ 0.3325819969177246, 0.1662909984588623, 0.75 ], [ 0.8337090015411377, 0.1662909984588623, 0.75 ], [ 0.8337090015411377, 0.6674180030822754, 0.75 ], [ 0.6674180030822754, 0.8337090015411377, 0.25 ], [ 0.1662909984588623, 0.8337090015411377, 0.25 ], [ 0.1662909984588623, 0.3325819969177246, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.592164039611816, "b": 5.592164039611816, "c": 4.551901817321777, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3W
hard_negative
false
null
0
0.130424
0.130424
true
[ "metallic" ]
null
mp-974411
[ "Tc", "Re" ]
[ 75, 75, 75, 75, 75, 75, 43, 43 ]
8
2
[ [ 0.16651956737041473, 0.33303913474082947, 0.25 ], [ 0.6669608950614929, 0.8334804177284241, 0.25 ], [ 0.16651956737041473, 0.8334804177284241, 0.25 ], [ 0.8334804177284241, 0.6669608950614929, 0.75 ], [ 0.33303913474082947, 0.16651956737041473, 0.75 ], [ 0.8334804177284241, 0.16651956737041473, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.513974666595459, "b": 5.513974666595459, "c": 4.458770751953125, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Tc
hard_negative
false
null
0
0.005151
0.001661
true
[ "metallic" ]
null
mp-974425
[ "Si", "Re" ]
[ 75, 75, 75, 75, 75, 75, 14, 14 ]
8
2
[ [ 0.34057700634002686, 0.17028850317001343, 0.75 ], [ 0.8297114968299866, 0.17028850317001343, 0.75 ], [ 0.8297114968299866, 0.6594229936599731, 0.75 ], [ 0.6594229936599731, 0.8297114968299866, 0.25 ], [ 0.17028850317001343, 0.8297114968299866, 0.25 ], [ 0.17028850317001343, 0.34057700634002686, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.492288112640381, "b": 5.492288112640381, "c": 4.426651954650879, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Si
hard_negative
false
null
0
0.31276
0.164874
true
[ "metallic" ]
null
mp-974426
[ "Sn", "Re" ]
[ 75, 75, 75, 75, 75, 75, 50, 50 ]
8
2
[ [ 0.3287299871444702, 0.1643649935722351, 0.75 ], [ 0.8356350064277649, 0.1643649935722351, 0.75 ], [ 0.8356350064277649, 0.6712700128555298, 0.75 ], [ 0.6712700128555298, 0.8356350064277649, 0.25 ], [ 0.1643649935722351, 0.8356350064277649, 0.25 ], [ 0.1643649935722351, 0.3287299871444702, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.727320194244385, "b": 5.727320194244385, "c": 4.5813307762146, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Sn
hard_negative
false
null
0
0.548744
0.548744
true
[ "metallic" ]
null
mp-974437
[ "C", "Re" ]
[ 75, 75, 75, 75, 6, 6 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6083498001098633 ], [ 0.6666666865348816, 0.3333333432674408, 0.10834980756044388 ], [ 0.6666666865348816, 0.3333333432674408, 0.3916501998901367 ], [ 0.3333333432674408, 0.6666666865348816, 0.8916501998901367 ], [ 0.3333333432674408, 0.6666666865348816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.75 ] ]
{ "a": 2.855774164199829, "b": 2.855774164199829, "c": 9.862859725952148, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re2C
hard_negative
false
null
0
0
-0.053345
true
[ "metallic" ]
null
mp-974464
[ "H", "Re" ]
[ 75, 75, 1, 1, 1, 1, 1, 1 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.33173200488090515, 0.16586600244045258, 0.75 ], [ 0.8341339826583862, 0.16586600244045258, 0.75 ], [ 0.8341339826583862, 0.6682680249214172, 0.75 ], [ 0.6682680249214172, 0.8341339826583862, 0.25 ], [ 0.16586600244045258, 0.8341339826583862, 0.25 ], [ 0.16586600244045258, 0.33173200488090515, 0.25 ] ]
{ "a": 4.402214050292969, "b": 4.402214050292969, "c": 2.9008450508117676, "alpha": 90, "beta": 90, "gamma": 120 }
194
ReH3
hard_negative
false
null
0
0.373819
0.373819
true
[ "metallic" ]
null
mp-974492
[ "Tc", "Re" ]
[ 75, 75, 43, 43, 43, 43, 43, 43 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3338352143764496, 0.1669176071882248, 0.75 ], [ 0.833082377910614, 0.1669176071882248, 0.75 ], [ 0.833082377910614, 0.6661648154258728, 0.75 ], [ 0.6661648154258728, 0.833082377910614, 0.25 ], [ 0.1669176071882248, 0.833082377910614, 0.25 ], [ 0.1669176071882248, 0.3338352143764496, 0.25 ] ]
{ "a": 5.491778373718262, "b": 5.491778373718262, "c": 4.4055280685424805, "alpha": 90, "beta": 90, "gamma": 120 }
194
ReTc3
hard_negative
false
null
0
0.002501
-0.001584
true
[ "metallic" ]
null
mp-974525
[ "Ag", "Re" ]
[ 75, 75, 47, 47, 47, 47, 47, 47 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.33873099088668823, 0.16936549544334412, 0.75 ], [ 0.8306344747543335, 0.16936549544334412, 0.75 ], [ 0.8306344747543335, 0.6612690091133118, 0.75 ], [ 0.6612690091133118, 0.8306344747543335, 0.25 ], [ 0.16936549544334412, 0.8306344747543335, 0.25 ], [ 0.16936549544334412, 0.33873099088668823, 0.25 ] ]
{ "a": 5.83378791809082, "b": 5.83378791809082, "c": 4.605892181396484, "alpha": 90, "beta": 90, "gamma": 120 }
194
ReAg3
hard_negative
false
null
0
0.894432
0.894432
true
[ "metallic" ]
null
mp-974568
[ "Re", "Bi" ]
[ 75, 75, 75, 75, 75, 75, 83, 83 ]
8
2
[ [ 0.27262601256370544, 0.13631300628185272, 0.75 ], [ 0.8636869788169861, 0.13631300628185272, 0.75 ], [ 0.8636869788169861, 0.7273740172386169, 0.75 ], [ 0.7273740172386169, 0.8636869788169861, 0.25 ], [ 0.13631300628185272, 0.8636869788169861, 0.25 ], [ 0.13631300628185272, 0.27262601256370544, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 6.4985198974609375, "b": 6.4985198974609375, "c": 4.29990291595459, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Bi
hard_negative
false
null
0
0.98907
0.98907
true
[ "metallic" ]
null
mp-974571
[ "Be", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 4, 4 ]
8
2
[ [ 0.34434399008750916, 0.17217199504375458, 0.75 ], [ 0.8278279900550842, 0.17217199504375458, 0.75 ], [ 0.8278279900550842, 0.6556559801101685, 0.75 ], [ 0.6556559801101685, 0.8278279900550842, 0.25 ], [ 0.17217199504375458, 0.8278279900550842, 0.25 ], [ 0.17217199504375458, 0.34434399008750916, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 4.790770053863525, "b": 4.790770053863525, "c": 4.0333571434021, "alpha": 90, "beta": 90, "gamma": 120 }
194
Mn3Be
hard_negative
false
null
0
0.086509
-0.007354
true
[ "metallic" ]
null
mp-974572
[ "Si", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 14, 14 ]
8
2
[ [ 0.372079998254776, 0.186039999127388, 0.75 ], [ 0.8139600157737732, 0.186039999127388, 0.75 ], [ 0.8139600157737732, 0.6279199719429016, 0.75 ], [ 0.6279199719429016, 0.8139600157737732, 0.25 ], [ 0.186039999127388, 0.8139600157737732, 0.25 ], [ 0.186039999127388, 0.372079998254776, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.566763877868652, "b": 8.566763877868652, "c": 6.195413112640381, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3Si
hard_negative
false
null
0
0.401846
0.39904
true
[ "metallic" ]
null
mp-974589
[ "Mo", "Re" ]
[ 75, 75, 75, 75, 75, 75, 42, 42 ]
8
2
[ [ 0.16603100299835205, 0.3320620059967041, 0.25 ], [ 0.16603100299835205, 0.833968997001648, 0.25 ], [ 0.6679379940032959, 0.833968997001648, 0.25 ], [ 0.833968997001648, 0.6679379940032959, 0.75 ], [ 0.833968997001648, 0.16603100299835205, 0.75 ], [ 0.3320620059967041, 0.16603100299835205, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.589982032775879, "b": 5.589982032775879, "c": 4.54956579208374, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Mo
hard_negative
false
null
0
0.133385
0.10702
true
[ "metallic" ]
null
mp-974625
[ "Ru", "Re" ]
[ 75, 75, 75, 75, 75, 75, 44, 44 ]
8
2
[ [ 0.16442637145519257, 0.32885274291038513, 0.25 ], [ 0.6711472868919373, 0.8355736136436462, 0.25 ], [ 0.16442637145519257, 0.8355736136436462, 0.25 ], [ 0.8355736136436462, 0.6711472868919373, 0.75 ], [ 0.32885274291038513, 0.16442637145519257, 0.75 ], [ 0.8355736136436462, 0.16442637145519257, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.518168926239014, "b": 5.518168926239014, "c": 4.396564483642578, "alpha": 90, "beta": 90, "gamma": 120 }
194
Re3Ru
hard_negative
false
null
0
0.005148
-0.050969
true
[ "metallic" ]
null
mp-974635
[ "Ca", "Rb" ]
[ 37, 37, 37, 37, 37, 37, 20, 20 ]
8
2
[ [ 0.34369298815727234, 0.17184649407863617, 0.75 ], [ 0.8281534910202026, 0.17184649407863617, 0.75 ], [ 0.8281534910202026, 0.6563069820404053, 0.75 ], [ 0.6563069820404053, 0.8281534910202026, 0.25 ], [ 0.17184649407863617, 0.8281534910202026, 0.25 ], [ 0.17184649407863617, 0.34369298815727234, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.449438095092773, "b": 9.449438095092773, "c": 7.672289848327637, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3Ca
hard_negative
false
null
0
0.186612
0.186612
true
[ "metallic" ]
null
mp-974658
[ "Rb", "Ac" ]
[ 37, 37, 37, 37, 37, 37, 89, 89 ]
8
2
[ [ 0.34097298979759216, 0.17048649489879608, 0.75 ], [ 0.8295134902000427, 0.17048649489879608, 0.75 ], [ 0.8295134902000427, 0.6590269804000854, 0.75 ], [ 0.6590269804000854, 0.8295134902000427, 0.25 ], [ 0.17048649489879608, 0.8295134902000427, 0.25 ], [ 0.17048649489879608, 0.34097298979759216, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.307665824890137, "b": 9.307665824890137, "c": 7.71943998336792, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3Ac
hard_negative
false
null
0
0.477595
0.477595
true
[ "metallic" ]
null
mp-974662
[ "Rb", "Pr" ]
[ 37, 37, 37, 37, 37, 37, 59, 59 ]
8
2
[ [ 0.3451479971408844, 0.1725739985704422, 0.75 ], [ 0.827426016330719, 0.1725739985704422, 0.75 ], [ 0.827426016330719, 0.6548519730567932, 0.75 ], [ 0.6548519730567932, 0.827426016330719, 0.25 ], [ 0.1725739985704422, 0.827426016330719, 0.25 ], [ 0.1725739985704422, 0.3451479971408844, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.159564018249512, "b": 9.159564018249512, "c": 7.566370964050293, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3Pr
hard_negative
false
null
0
0.583858
0.583858
true
[ "metallic" ]
null
mp-974672
[ "Rb", "Er" ]
[ 37, 37, 37, 37, 37, 37, 68, 68 ]
8
2
[ [ 0.3473860025405884, 0.1736930012702942, 0.75 ], [ 0.8263069987297058, 0.1736930012702942, 0.75 ], [ 0.8263069987297058, 0.6526139974594116, 0.75 ], [ 0.6526139974594116, 0.8263069987297058, 0.25 ], [ 0.1736930012702942, 0.8263069987297058, 0.25 ], [ 0.1736930012702942, 0.3473860025405884, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.095269203186035, "b": 9.095269203186035, "c": 7.39932918548584, "alpha": 90, "beta": 90, "gamma": 120 }
194
Rb3Er
hard_negative
false
null
0
0.631119
0.631119
true
[ "metallic" ]
null
mp-974747
[ "Mn", "Cu" ]
[ 25, 25, 29, 29, 29, 29, 29, 29 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.6681470274925232, 0.8340734839439392, 0.25 ], [ 0.1659265011548996, 0.3318530023097992, 0.25 ], [ 0.3318530023097992, 0.1659265011548996, 0.75 ], [ 0.8340734839439392, 0.1659265011548996, 0.75 ], [ 0.8340734839439392, 0.6681470274925232, 0.75 ], [ 0.1659265011548996, 0.8340734839439392, 0.25 ] ]
{ "a": 5.195950031280518, "b": 5.195950031280518, "c": 4.239960193634033, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnCu3
hard_negative
false
null
0
0.092749
0.092749
true
[ "metallic" ]
null
mp-974906
[ "Mn", "Sn" ]
[ 25, 25, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.1709659993648529, 0.3419319987297058, 0.25 ], [ 0.1709659993648529, 0.8290339708328247, 0.25 ], [ 0.6580680012702942, 0.8290339708328247, 0.25 ], [ 0.8290339708328247, 0.6580680012702942, 0.75 ], [ 0.8290339708328247, 0.1709659993648529, 0.75 ], [ 0.3419319987297058, 0.1709659993648529, 0.75 ] ]
{ "a": 6.439264297485352, "b": 6.439264297485352, "c": 5.464165210723877, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnSn3
hard_negative
false
null
0
0.279429
0.279429
true
[ "metallic" ]
null
mp-975059
[ "Mn", "Tl" ]
[ 25, 25, 81, 81, 81, 81, 81, 81 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3417690098285675, 0.17088450491428375, 0.75 ], [ 0.8291155099868774, 0.17088450491428375, 0.75 ], [ 0.8291155099868774, 0.6582310199737549, 0.75 ], [ 0.6582310199737549, 0.8291155099868774, 0.25 ], [ 0.17088450491428375, 0.8291155099868774, 0.25 ], [ 0.17088450491428375, 0.3417690098285675, 0.25 ] ]
{ "a": 6.70303201675415, "b": 6.70303201675415, "c": 5.458475112915039, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnTl3
hard_negative
false
null
0
0.390205
0.390205
true
[ "metallic" ]
null
mp-975079
[ "Mn", "Zn" ]
[ 25, 25, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16839200258255005, 0.3367840051651001, 0.25 ], [ 0.16839200258255005, 0.83160799741745, 0.25 ], [ 0.6632159948348999, 0.83160799741745, 0.25 ], [ 0.83160799741745, 0.6632159948348999, 0.75 ], [ 0.83160799741745, 0.16839200258255005, 0.75 ], [ 0.3367840051651001, 0.16839200258255005, 0.75 ] ]
{ "a": 5.472635746002197, "b": 5.472635746002197, "c": 4.350606918334961, "alpha": 90, "beta": 90, "gamma": 120 }
194
MnZn3
hard_negative
false
null
0
0.013461
-0.103755
true
[ "metallic" ]
null
mp-975109
[ "Na", "Rb" ]
[ 37, 37, 11, 11, 11, 11, 11, 11 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.14303088188171387, 0.28606176376342773, 0.25 ], [ 0.7139382362365723, 0.8569691181182861, 0.25 ], [ 0.14303088188171387, 0.8569691181182861, 0.25 ], [ 0.8569691181182861, 0.7139382362365723, 0.75 ], [ 0.28606176376342773, 0.14303088188171387, 0.75 ], [ 0.8569691181182861, 0.14303088188171387, 0.75 ] ]
{ "a": 8.632169723510742, "b": 8.632169723510742, "c": 6.36998176574707, "alpha": 90, "beta": 90, "gamma": 120 }
194
RbNa3
hard_negative
false
null
0
0.066311
0.066311
true
[ "metallic" ]
null
mp-975110
[ "Mg", "Rb" ]
[ 37, 37, 12, 12, 12, 12, 12, 12 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.2412293702363968, 0.1206146851181984, 0.75 ], [ 0.8793852925300598, 0.1206146851181984, 0.75 ], [ 0.8793852925300598, 0.7587706446647644, 0.75 ], [ 0.1206146851181984, 0.2412293702363968, 0.25 ], [ 0.1206146851181984, 0.8793852925300598, 0.25 ], [ 0.7587706446647644, 0.8793852925300598, 0.25 ] ]
{ "a": 8.563787460327148, "b": 8.563787460327148, "c": 5.01369047164917, "alpha": 90, "beta": 90, "gamma": 120 }
194
RbMg3
hard_negative
false
null
0
0.282661
0.282661
true
[ "metallic" ]
null
mp-975170
[ "Rb", "Hg" ]
[ 37, 37, 80, 80, 80, 80, 80, 80 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.14639002084732056, 0.2927800416946411, 0.25 ], [ 0.7072199583053589, 0.8536099791526794, 0.25 ], [ 0.14639002084732056, 0.8536099791526794, 0.25 ], [ 0.8536099791526794, 0.7072199583053589, 0.75 ], [ 0.2927800416946411, 0.14639002084732056, 0.75 ], [ 0.8536099791526794, 0.14639002084732056, 0.75 ] ]
{ "a": 7.428781509399414, "b": 7.428781509399414, "c": 5.523919582366943, "alpha": 90, "beta": 90, "gamma": 120 }
194
RbHg3
hard_negative
false
null
0
0.015552
-0.21249
true
[ "metallic" ]
null
mp-975195
[ "Rb", "Ac" ]
[ 37, 37, 89, 89, 89, 89, 89, 89 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3185980021953583, 0.15929900109767914, 0.75 ], [ 0.8407009840011597, 0.15929900109767914, 0.75 ], [ 0.8407009840011597, 0.6814020276069641, 0.75 ], [ 0.6814020276069641, 0.8407009840011597, 0.25 ], [ 0.15929900109767914, 0.8407009840011597, 0.25 ], [ 0.15929900109767914, 0.3185980021953583, 0.25 ] ]
{ "a": 8.39693546295166, "b": 8.39693546295166, "c": 6.583991050720215, "alpha": 90, "beta": 90, "gamma": 120 }
194
RbAc3
hard_negative
false
null
0
0.394631
0.394631
true
[ "metallic" ]
null
mp-975321
[ "Li", "Si" ]
[ 3, 3, 14, 14, 14, 14, 14, 14 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.15748299658298492, 0.31496599316596985, 0.25 ], [ 0.15748299658298492, 0.8425170183181763, 0.25 ], [ 0.6850339770317078, 0.8425170183181763, 0.25 ], [ 0.8425170183181763, 0.6850339770317078, 0.75 ], [ 0.8425170183181763, 0.15748299658298492, 0.75 ], [ 0.31496599316596985, 0.15748299658298492, 0.75 ] ]
{ "a": 5.412995338439941, "b": 5.412995338439941, "c": 4.610597133636475, "alpha": 90, "beta": 90, "gamma": 120 }
194
LiSi3
hard_negative
true
2
0
0.310584
0.223425
true
[ "li", "metallic" ]
null
mp-975341
[ "Mg", "La" ]
[ 57, 57, 57, 57, 57, 57, 12, 12 ]
8
2
[ [ 0.177463561296463, 0.354927122592926, 0.25 ], [ 0.177463561296463, 0.8225364685058594, 0.25 ], [ 0.645072877407074, 0.8225364685058594, 0.25 ], [ 0.354927122592926, 0.177463561296463, 0.75 ], [ 0.8225364685058594, 0.177463561296463, 0.75 ], [ 0.8225364685058594, 0.645072877407074, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.35501766204834, "b": 7.35501766204834, "c": 5.737870216369629, "alpha": 90, "beta": 90, "gamma": 120 }
194
La3Mg
hard_negative
false
null
0
0.053289
0.002887
true
[ "metallic" ]
null
mp-975586
[ "Y", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 39, 39 ]
8
2
[ [ 0.16755761206150055, 0.3351152241230011, 0.25 ], [ 0.6648848056793213, 0.8324424028396606, 0.25 ], [ 0.16755761206150055, 0.8324424028396606, 0.25 ], [ 0.8324424028396606, 0.6648848056793213, 0.75 ], [ 0.3351152241230011, 0.16755761206150055, 0.75 ], [ 0.8324424028396606, 0.16755761206150055, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.524166107177734, "b": 7.524166107177734, "c": 5.8993730545043945, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr3Y
hard_negative
false
null
0
0.046958
0.046958
true
[ "metallic" ]
null
mp-975592
[ "I", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 53, 53 ]
8
2
[ [ 0.16684900224208832, 0.33369800448417664, 0.25 ], [ 0.16684900224208832, 0.8331509828567505, 0.25 ], [ 0.6663020253181458, 0.8331509828567505, 0.25 ], [ 0.8331509828567505, 0.6663020253181458, 0.75 ], [ 0.8331509828567505, 0.16684900224208832, 0.75 ], [ 0.33369800448417664, 0.16684900224208832, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.148008346557617, "b": 7.148008346557617, "c": 5.865302085876465, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr3I
hard_negative
false
null
0
0.344264
-0.243663
true
[ "halide", "metallic" ]
null
mp-975599
[ "Pr", "Er" ]
[ 59, 59, 59, 59, 59, 59, 68, 68 ]
8
2
[ [ 0.16875560581684113, 0.33751121163368225, 0.25 ], [ 0.6624888181686401, 0.8312444090843201, 0.25 ], [ 0.16875560581684113, 0.8312444090843201, 0.25 ], [ 0.8312444090843201, 0.6624888181686401, 0.75 ], [ 0.33751121163368225, 0.16875560581684113, 0.75 ], [ 0.8312444090843201, 0.16875560581684113, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.478792190551758, "b": 7.478792190551758, "c": 5.90322732925415, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr3Er
hard_negative
false
null
0
0.040886
0.040886
true
[ "metallic" ]
null
mp-975601
[ "Cl", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 17, 17 ]
8
2
[ [ 0.3369399905204773, 0.16846999526023865, 0.75 ], [ 0.831529974937439, 0.16846999526023865, 0.75 ], [ 0.831529974937439, 0.6630600094795227, 0.75 ], [ 0.6630600094795227, 0.831529974937439, 0.25 ], [ 0.16846999526023865, 0.831529974937439, 0.25 ], [ 0.16846999526023865, 0.3369399905204773, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.038930416107178, "b": 7.038930416107178, "c": 5.687506198883057, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr3Cl
hard_negative
false
null
0
0.62496
-0.239301
true
[ "halide", "metallic" ]
null
mp-975612
[ "Gd", "Er" ]
[ 64, 64, 68, 68, 68, 68, 68, 68 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3350844085216522, 0.1675422042608261, 0.75 ], [ 0.8324577808380127, 0.1675422042608261, 0.75 ], [ 0.8324577808380127, 0.6649155616760254, 0.75 ], [ 0.6649155616760254, 0.8324577808380127, 0.25 ], [ 0.1675422042608261, 0.8324577808380127, 0.25 ], [ 0.1675422042608261, 0.3350844085216522, 0.25 ] ]
{ "a": 7.141294002532959, "b": 7.141294002532959, "c": 5.729894161224365, "alpha": 90, "beta": 90, "gamma": 120 }
194
GdEr3
hard_negative
false
null
0
0.021127
0.021127
true
[ "metallic" ]
null
mp-975649
[ "Li", "Tm" ]
[ 3, 3, 69, 69, 69, 69, 69, 69 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16813799738883972, 0.33627599477767944, 0.25 ], [ 0.16813799738883972, 0.8318619728088379, 0.25 ], [ 0.6637240052223206, 0.8318619728088379, 0.25 ], [ 0.8318619728088379, 0.6637240052223206, 0.75 ], [ 0.8318619728088379, 0.16813799738883972, 0.75 ], [ 0.33627599477767944, 0.16813799738883972, 0.75 ] ]
{ "a": 6.901718616485596, "b": 6.901718616485596, "c": 5.455756187438965, "alpha": 90, "beta": 90, "gamma": 120 }
194
LiTm3
hard_negative
true
2
0
0.181655
0.181655
true
[ "li", "metallic" ]
null
mp-975651
[ "Pr", "Tm" ]
[ 59, 59, 69, 69, 69, 69, 69, 69 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.16329574584960938, 0.8367042541503906, 0.25 ], [ 0.8367042541503906, 0.6734085083007812, 0.75 ], [ 0.32659149169921875, 0.16329574584960938, 0.75 ], [ 0.6734085083007812, 0.8367042541503906, 0.25 ], [ 0.16329574584960938, 0.32659149169921875, 0.25 ], [ 0.8367042541503906, 0.16329574584960938, 0.75 ] ]
{ "a": 7.21421480178833, "b": 7.21421480178833, "c": 5.746912479400635, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrTm3
hard_negative
false
null
0
0.011012
0.011012
true
[ "metallic" ]
null
mp-975653
[ "S", "Pr" ]
[ 59, 59, 16, 16, 16, 16, 16, 16 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3535740077495575, 0.17678700387477875, 0.75 ], [ 0.8232129812240601, 0.17678700387477875, 0.75 ], [ 0.8232129812240601, 0.6464260220527649, 0.75 ], [ 0.6464260220527649, 0.8232129812240601, 0.25 ], [ 0.17678700387477875, 0.8232129812240601, 0.25 ], [ 0.17678700387477875, 0.3535740077495575, 0.25 ] ]
{ "a": 5.788611888885498, "b": 5.788611888885498, "c": 5.6899189949035645, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrS3
hard_negative
false
null
0
0.362133
-1.145947
true
[ "sulfide", "metallic" ]
null
mp-975658
[ "Pr", "Ho" ]
[ 59, 59, 67, 67, 67, 67, 67, 67 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8360549211502075, 0.672109842300415, 0.75 ], [ 0.8360549211502075, 0.1639450639486313, 0.75 ], [ 0.3278901278972626, 0.1639450639486313, 0.75 ], [ 0.672109842300415, 0.8360549211502075, 0.25 ], [ 0.1639450639486313, 0.8360549211502075, 0.25 ], [ 0.1639450639486313, 0.3278901278972626, 0.25 ] ]
{ "a": 7.287808418273926, "b": 7.287808418273926, "c": 5.812527656555176, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrHo3
hard_negative
false
null
0
0.013162
0.013162
true
[ "metallic" ]
null
mp-975799
[ "Li", "Zn" ]
[ 3, 3, 30, 30, 30, 30, 30, 30 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6650756001472473, 0.832537829875946, 0.25 ], [ 0.16746218502521515, 0.3349243700504303, 0.25 ], [ 0.832537829875946, 0.16746218502521515, 0.75 ], [ 0.3349243700504303, 0.16746218502521515, 0.75 ], [ 0.832537829875946, 0.6650756001472473, 0.75 ], [ 0.16746218502521515, 0.832537829875946, 0.25 ] ]
{ "a": 5.417060852050781, "b": 5.417060852050781, "c": 4.336829662322998, "alpha": 90, "beta": 90, "gamma": 120 }
194
LiZn3
hard_negative
true
2
0
0.005356
-0.159249
true
[ "li", "metallic" ]
null
mp-975821
[ "K", "Ir" ]
[ 19, 19, 19, 19, 19, 19, 77, 77 ]
8
2
[ [ 0.3738340139389038, 0.1869170069694519, 0.75 ], [ 0.8130829930305481, 0.1869170069694519, 0.75 ], [ 0.8130829930305481, 0.6261659860610962, 0.75 ], [ 0.6261659860610962, 0.8130829930305481, 0.25 ], [ 0.1869170069694519, 0.8130829930305481, 0.25 ], [ 0.1869170069694519, 0.3738340139389038, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.602466106414795, "b": 7.602466106414795, "c": 5.541537761688232, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Ir
hard_negative
false
null
0
0.739283
0.739283
true
[ "metallic" ]
null
mp-975834
[ "Mo", "Ru" ]
[ 42, 42, 44, 44, 44, 44, 44, 44 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8338779211044312, 0.16612209379673004, 0.75 ], [ 0.3322441875934601, 0.16612209379673004, 0.75 ], [ 0.8338779211044312, 0.6677557826042175, 0.75 ], [ 0.16612209379673004, 0.8338779211044312, 0.25 ], [ 0.6677557826042175, 0.8338779211044312, 0.25 ], [ 0.16612209379673004, 0.3322441875934601, 0.25 ] ]
{ "a": 5.464180946350098, "b": 5.464180946350098, "c": 4.341512203216553, "alpha": 90, "beta": 90, "gamma": 120 }
194
MoRu3
hard_negative
false
null
0
0
-0.051814
true
[ "metallic" ]
null
mp-975838
[ "K", "Nd" ]
[ 19, 19, 19, 19, 19, 19, 60, 60 ]
8
2
[ [ 0.17101000249385834, 0.3420200049877167, 0.25 ], [ 0.17101000249385834, 0.8289899826049805, 0.25 ], [ 0.6579800248146057, 0.8289899826049805, 0.25 ], [ 0.8289899826049805, 0.6579800248146057, 0.75 ], [ 0.8289899826049805, 0.17101000249385834, 0.75 ], [ 0.3420200049877167, 0.17101000249385834, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 8.661881446838379, "b": 8.661881446838379, "c": 7.174153804779053, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Nd
hard_negative
false
null
0
0.541256
0.541256
true
[ "metallic" ]
null
mp-975857
[ "Mg", "K" ]
[ 19, 19, 19, 19, 19, 19, 12, 12 ]
8
2
[ [ 0.350257009267807, 0.1751285046339035, 0.75 ], [ 0.8248714804649353, 0.6497430205345154, 0.75 ], [ 0.8248714804649353, 0.1751285046339035, 0.75 ], [ 0.1751285046339035, 0.8248714804649353, 0.25 ], [ 0.1751285046339035, 0.350257009267807, 0.25 ], [ 0.6497430205345154, 0.8248714804649353, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 8.635749816894531, "b": 8.635749816894531, "c": 6.815802097320557, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Mg
hard_negative
false
null
0
0.152375
0.152375
true
[ "metallic" ]
null
mp-975872
[ "K", "Pr" ]
[ 19, 19, 19, 19, 19, 19, 59, 59 ]
8
2
[ [ 0.34162798523902893, 0.17081399261951447, 0.75 ], [ 0.8291860222816467, 0.17081399261951447, 0.75 ], [ 0.8291860222816467, 0.6583719849586487, 0.75 ], [ 0.6583719849586487, 0.8291860222816467, 0.25 ], [ 0.17081399261951447, 0.8291860222816467, 0.25 ], [ 0.17081399261951447, 0.34162798523902893, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.683531761169434, "b": 8.683531761169434, "c": 7.176730155944824, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Pr
hard_negative
false
null
0
0.527778
0.527778
true
[ "metallic" ]
null
mp-975921
[ "Ru", "Hf" ]
[ 72, 72, 44, 44, 44, 44, 44, 44 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3291899859905243, 0.16459499299526215, 0.75 ], [ 0.8354049921035767, 0.16459499299526215, 0.75 ], [ 0.8354049921035767, 0.6708099842071533, 0.75 ], [ 0.6708099842071533, 0.8354049921035767, 0.25 ], [ 0.16459499299526215, 0.8354049921035767, 0.25 ], [ 0.16459499299526215, 0.3291899859905243, 0.25 ] ]
{ "a": 5.6645121574401855, "b": 5.6645121574401855, "c": 4.459281921386719, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfRu3
hard_negative
false
null
0
0.202983
-0.248187
true
[ "metallic" ]
null
mp-976080
[ "B", "Ge" ]
[ 32, 32, 32, 32, 32, 32, 5, 5 ]
8
2
[ [ 0.3440769910812378, 0.1720384955406189, 0.75 ], [ 0.8279615044593811, 0.1720384955406189, 0.75 ], [ 0.8279615044593811, 0.6559230089187622, 0.75 ], [ 0.6559230089187622, 0.8279615044593811, 0.25 ], [ 0.1720384955406189, 0.8279615044593811, 0.25 ], [ 0.1720384955406189, 0.3440769910812378, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.574217796325684, "b": 5.574217796325684, "c": 4.810733795166016, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ge3B
hard_negative
false
null
0
0.986072
0.986072
true
[ "metallic" ]
null
mp-976115
[ "K", "Rb" ]
[ 19, 19, 19, 19, 19, 19, 37, 37 ]
8
2
[ [ 0.32995444536209106, 0.16497722268104553, 0.75 ], [ 0.8350228071212769, 0.16497722268104553, 0.75 ], [ 0.8350228071212769, 0.6700455546379089, 0.75 ], [ 0.6700455546379089, 0.8350228071212769, 0.25 ], [ 0.16497722268104553, 0.8350228071212769, 0.25 ], [ 0.16497722268104553, 0.32995444536209106, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.713828086853027, "b": 9.713828086853027, "c": 7.921699523925781, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Rb
hard_negative
false
null
0
0.037404
0.037404
true
[ "metallic" ]
null
mp-976126
[ "K", "Rh" ]
[ 19, 19, 19, 19, 19, 19, 45, 45 ]
8
2
[ [ 0.37675952911376953, 0.18837976455688477, 0.75 ], [ 0.8116202354431152, 0.18837976455688477, 0.75 ], [ 0.8116202354431152, 0.6232404708862305, 0.75 ], [ 0.6232404708862305, 0.8116202354431152, 0.25 ], [ 0.18837976455688477, 0.8116202354431152, 0.25 ], [ 0.18837976455688477, 0.37675952911376953, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.790674209594727, "b": 7.790674209594727, "c": 5.51196813583374, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Rh
hard_negative
false
null
0
0.620992
0.620992
true
[ "metallic" ]
null
mp-976221
[ "K", "Sm" ]
[ 19, 19, 19, 19, 19, 19, 62, 62 ]
8
2
[ [ 0.34281298518180847, 0.17140649259090424, 0.75 ], [ 0.8285934925079346, 0.17140649259090424, 0.75 ], [ 0.8285934925079346, 0.6571869850158691, 0.75 ], [ 0.6571869850158691, 0.8285934925079346, 0.25 ], [ 0.17140649259090424, 0.8285934925079346, 0.25 ], [ 0.17140649259090424, 0.34281298518180847, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.648828506469727, "b": 8.648828506469727, "c": 7.164845943450928, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Sm
hard_negative
false
null
0
0.559336
0.559336
true
[ "metallic" ]
null
mp-976223
[ "K", "Sr" ]
[ 19, 19, 19, 19, 19, 19, 38, 38 ]
8
2
[ [ 0.3358849883079529, 0.16794249415397644, 0.75 ], [ 0.8320574760437012, 0.16794249415397644, 0.75 ], [ 0.8320574760437012, 0.6641150116920471, 0.75 ], [ 0.6641150116920471, 0.8320574760437012, 0.25 ], [ 0.16794249415397644, 0.8320574760437012, 0.25 ], [ 0.16794249415397644, 0.3358849883079529, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 9.206868171691895, "b": 9.206868171691895, "c": 7.5106201171875, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Sr
hard_negative
false
null
0
0.125413
0.125413
true
[ "metallic" ]
null
mp-976249
[ "S", "Nd" ]
[ 60, 60, 16, 16, 16, 16, 16, 16 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.17625699937343597, 0.35251399874687195, 0.25 ], [ 0.17625699937343597, 0.8237429857254028, 0.25 ], [ 0.6474859714508057, 0.8237429857254028, 0.25 ], [ 0.8237429857254028, 0.6474859714508057, 0.75 ], [ 0.8237429857254028, 0.17625699937343597, 0.75 ], [ 0.35251399874687195, 0.17625699937343597, 0.75 ] ]
{ "a": 5.753350257873535, "b": 5.753350257873535, "c": 5.663660049438477, "alpha": 90, "beta": 90, "gamma": 120 }
194
NdS3
hard_negative
false
null
0
0.368188
-1.143764
true
[ "sulfide", "metallic" ]
null
mp-976356
[ "Sc", "Nd" ]
[ 60, 60, 21, 21, 21, 21, 21, 21 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8378359079360962, 0.16216406226158142, 0.75 ], [ 0.32432812452316284, 0.16216406226158142, 0.75 ], [ 0.8378359079360962, 0.6756718754768372, 0.75 ], [ 0.16216406226158142, 0.8378359079360962, 0.25 ], [ 0.6756718754768372, 0.8378359079360962, 0.25 ], [ 0.16216406226158142, 0.32432812452316284, 0.25 ] ]
{ "a": 6.877104759216309, "b": 6.877104759216309, "c": 5.377394676208496, "alpha": 90, "beta": 90, "gamma": 120 }
194
NdSc3
hard_negative
false
null
0
0.068642
0.068642
true
[ "metallic" ]
null
mp-976373
[ "K", "Y" ]
[ 19, 19, 19, 19, 19, 19, 39, 39 ]
8
2
[ [ 0.34398600459098816, 0.17199300229549408, 0.75 ], [ 0.8280069828033447, 0.17199300229549408, 0.75 ], [ 0.8280069828033447, 0.6560140252113342, 0.75 ], [ 0.6560140252113342, 0.8280069828033447, 0.25 ], [ 0.17199300229549408, 0.8280069828033447, 0.25 ], [ 0.17199300229549408, 0.34398600459098816, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.581108093261719, "b": 8.581108093261719, "c": 7.0958170890808105, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Y
hard_negative
false
null
0
0.563029
0.563029
true
[ "metallic" ]
null
mp-976409
[ "K", "Nb" ]
[ 19, 19, 19, 19, 19, 19, 41, 41 ]
8
2
[ [ 0.35415300726890564, 0.17707650363445282, 0.75 ], [ 0.822923481464386, 0.17707650363445282, 0.75 ], [ 0.822923481464386, 0.6458470225334167, 0.75 ], [ 0.6458470225334167, 0.822923481464386, 0.25 ], [ 0.17707650363445282, 0.822923481464386, 0.25 ], [ 0.17707650363445282, 0.35415300726890564, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.291783332824707, "b": 8.291783332824707, "c": 6.606983184814453, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Nb
hard_negative
false
null
0
1.141156
1.141156
true
[ "metallic" ]
null
mp-976581
[ "I", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 53, 53 ]
8
2
[ [ 0.16651499271392822, 0.33302998542785645, 0.25 ], [ 0.16651499271392822, 0.8334850072860718, 0.25 ], [ 0.6669700145721436, 0.8334850072860718, 0.25 ], [ 0.8334850072860718, 0.6669700145721436, 0.75 ], [ 0.8334850072860718, 0.16651499271392822, 0.75 ], [ 0.33302998542785645, 0.16651499271392822, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.083480358123779, "b": 7.083480358123779, "c": 5.805161952972412, "alpha": 90, "beta": 90, "gamma": 120 }
194
Nd3I
hard_negative
false
null
0
0.350914
-0.23326
true
[ "halide", "metallic" ]
null
mp-976582
[ "Sb", "Hf" ]
[ 72, 72, 51, 51, 51, 51, 51, 51 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3547919988632202, 0.1773959994316101, 0.75 ], [ 0.8226040005683899, 0.1773959994316101, 0.75 ], [ 0.8226040005683899, 0.6452080011367798, 0.75 ], [ 0.6452080011367798, 0.8226040005683899, 0.25 ], [ 0.1773959994316101, 0.8226040005683899, 0.25 ], [ 0.1773959994316101, 0.3547919988632202, 0.25 ] ]
{ "a": 6.49785041809082, "b": 6.49785041809082, "c": 5.524485111236572, "alpha": 90, "beta": 90, "gamma": 120 }
194
HfSb3
hard_negative
false
null
0
0.332899
-0.011094
true
[ "metallic" ]
null
mp-976583
[ "K", "Co" ]
[ 19, 19, 19, 19, 19, 19, 27, 27 ]
8
2
[ [ 0.3574790060520172, 0.1787395030260086, 0.75 ], [ 0.8212605118751526, 0.1787395030260086, 0.75 ], [ 0.8212605118751526, 0.6425210237503052, 0.75 ], [ 0.6425210237503052, 0.8212605118751526, 0.25 ], [ 0.1787395030260086, 0.8212605118751526, 0.25 ], [ 0.1787395030260086, 0.3574790060520172, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 8.10597038269043, "b": 8.10597038269043, "c": 6.300012111663818, "alpha": 90, "beta": 90, "gamma": 120 }
194
K3Co
hard_negative
false
null
0
0.740518
0.740518
true
[ "metallic" ]
null
mp-976591
[ "Mn", "Gd" ]
[ 64, 64, 25, 25, 25, 25, 25, 25 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.2759130001068115, 0.13795650005340576, 0.75 ], [ 0.8620434999465942, 0.13795650005340576, 0.75 ], [ 0.8620434999465942, 0.7240869998931885, 0.75 ], [ 0.7240869998931885, 0.8620434999465942, 0.25 ], [ 0.13795650005340576, 0.8620434999465942, 0.25 ], [ 0.13795650005340576, 0.2759130001068115, 0.25 ] ]
{ "a": 5.930675983428955, "b": 5.930675983428955, "c": 4.370683193206787, "alpha": 90, "beta": 90, "gamma": 120 }
194
GdMn3
hard_negative
false
null
0
1.913028
1.913028
true
[ "metallic" ]
null
mp-976593
[ "Si", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 14, 14 ]
8
2
[ [ 0.36066800355911255, 0.18033400177955627, 0.75 ], [ 0.8196660280227661, 0.18033400177955627, 0.75 ], [ 0.8196660280227661, 0.6393319964408875, 0.75 ], [ 0.6393319964408875, 0.8196660280227661, 0.25 ], [ 0.18033400177955627, 0.8196660280227661, 0.25 ], [ 0.18033400177955627, 0.36066800355911255, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.04334831237793, "b": 7.04334831237793, "c": 5.11629581451416, "alpha": 90, "beta": 90, "gamma": 120 }
194
Nd3Si
hard_negative
false
null
0
0.153635
-0.291584
true
[ "metallic" ]
null
mp-976679
[ "Sb", "Ho" ]
[ 67, 67, 51, 51, 51, 51, 51, 51 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.35037100315093994, 0.17518550157546997, 0.75 ], [ 0.82481449842453, 0.17518550157546997, 0.75 ], [ 0.82481449842453, 0.6496289968490601, 0.75 ], [ 0.6496289968490601, 0.82481449842453, 0.25 ], [ 0.17518550157546997, 0.82481449842453, 0.25 ], [ 0.17518550157546997, 0.35037100315093994, 0.25 ] ]
{ "a": 6.543517589569092, "b": 6.543517589569092, "c": 5.870188236236572, "alpha": 90, "beta": 90, "gamma": 120 }
194
HoSb3
hard_negative
false
null
0
0.143864
-0.527385
true
[ "metallic" ]
null
mp-976751
[ "Zr", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 40, 40 ]
8
2
[ [ 0.34316399693489075, 0.17158199846744537, 0.75 ], [ 0.8284180164337158, 0.17158199846744537, 0.75 ], [ 0.8284180164337158, 0.6568359732627869, 0.75 ], [ 0.6568359732627869, 0.8284180164337158, 0.25 ], [ 0.17158199846744537, 0.8284180164337158, 0.25 ], [ 0.17158199846744537, 0.34316399693489075, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.146481990814209, "b": 7.146481990814209, "c": 5.7647857666015625, "alpha": 90, "beta": 90, "gamma": 120 }
194
Nd3Zr
hard_negative
false
null
0
0.145327
0.145327
true
[ "metallic" ]
null
mp-976797
[ "Sc", "Pm" ]
[ 61, 61, 61, 61, 61, 61, 21, 21 ]
8
2
[ [ 0.17115066945552826, 0.3423013389110565, 0.25 ], [ 0.8288493156433105, 0.17115066945552826, 0.75 ], [ 0.3423013389110565, 0.17115066945552826, 0.75 ], [ 0.6576986908912659, 0.8288493156433105, 0.25 ], [ 0.17115066945552826, 0.8288493156433105, 0.25 ], [ 0.8288493156433105, 0.6576986908912659, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.30325174331665, "b": 7.30325174331665, "c": 5.640378952026367, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pm3Sc
hard_negative
false
null
0
0.039683
0.039683
true
[ "metallic" ]
null
mp-976806
[ "Ni", "Au" ]
[ 28, 28, 79, 79, 79, 79, 79, 79 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.6601539850234985, 0.8300769925117493, 0.25 ], [ 0.16992299258708954, 0.8300769925117493, 0.25 ], [ 0.16992299258708954, 0.3398459851741791, 0.25 ], [ 0.8300769925117493, 0.16992299258708954, 0.75 ], [ 0.8300769925117493, 0.6601539850234985, 0.75 ], [ 0.3398459851741791, 0.16992299258708954, 0.75 ] ]
{ "a": 5.66973352432251, "b": 5.66973352432251, "c": 4.688897132873535, "alpha": 90, "beta": 90, "gamma": 120 }
194
NiAu3
hard_negative
false
null
0
0.088849
0.088849
true
[ "metallic" ]
null
mp-976812
[ "Zn", "Pr" ]
[ 59, 59, 59, 59, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
38
2
[ [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16246183216571808, 0.32492366433143616, 0.9825058579444885 ], [ 0.8375381827354431, 0.6750763654708862, 0.4825058877468109 ], [ 0.6750763654708862, 0.8375381827354431, 0.9825058579444885 ], [ 0.16246183216571808, 0.8375381827354431, 0.9825058579444885 ], [ 0.8375381827354431, 0.16246183216571808, 0.4825058877468109 ], [ 0.32492366433143616, 0.16246183216571808, 0.4825058877468109 ], [ 0.8375381827354431, 0.6750763654708862, 0.017494119703769684 ], [ 0.8375381827354431, 0.16246183216571808, 0.017494119703769684 ], [ 0.32492366433143616, 0.16246183216571808, 0.017494119703769684 ], [ 0.6750763654708862, 0.8375381827354431, 0.5174941420555115 ], [ 0.16246183216571808, 0.8375381827354431, 0.5174941420555115 ], [ 0.16246183216571808, 0.32492366433143616, 0.5174941420555115 ], [ 0.33005961775779724, 0.955441951751709, 0.25 ], [ 0.6699404120445251, 0.04455805942416191, 0.75 ], [ 0.04455805942416191, 0.37461766600608826, 0.25 ], [ 0.6253823041915894, 0.6699404120445251, 0.25 ], [ 0.37461766600608826, 0.33005961775779724, 0.75 ], [ 0.955441951751709, 0.6253823041915894, 0.75 ], [ 0.37461766600608826, 0.04455805942416191, 0.75 ], [ 0.6699404120445251, 0.6253823041915894, 0.75 ], [ 0.955441951751709, 0.33005961775779724, 0.75 ], [ 0.04455805942416191, 0.6699404120445251, 0.25 ], [ 0.33005961775779724, 0.37461766600608826, 0.25 ], [ 0.6253823041915894, 0.955441951751709, 0.25 ], [ 0.5, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.10390900075435638 ], [ 0.6666666865348816, 0.3333333432674408, 0.6039090156555176 ], [ 0.6666666865348816, 0.3333333432674408, 0.8960909843444824 ], [ 0.3333333432674408, 0.6666666865348816, 0.3960910141468048 ] ]
{ "a": 8.962146759033203, "b": 8.962146759033203, "c": 8.76610279083252, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pr2Zn17
hard_negative
false
null
0
0.002671
-0.264264
true
[ "metallic" ]
null
mp-976823
[ "La", "Pm" ]
[ 57, 57, 61, 61, 61, 61, 61, 61 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.833916962146759, 0.16608300805091858, 0.75 ], [ 0.33216601610183716, 0.16608300805091858, 0.75 ], [ 0.833916962146759, 0.6678339838981628, 0.75 ], [ 0.16608300805091858, 0.833916962146759, 0.25 ], [ 0.6678339838981628, 0.833916962146759, 0.25 ], [ 0.16608300805091858, 0.33216601610183716, 0.25 ] ]
{ "a": 7.5226359367370605, "b": 7.5226359367370605, "c": 5.8726582527160645, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaPm3
hard_negative
false
null
0
0.029313
0.029313
true
[ "metallic" ]
null
mp-976829
[ "Na", "Dy" ]
[ 11, 11, 66, 66, 66, 66, 66, 66 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8355759978294373, 0.6711519956588745, 0.75 ], [ 0.6711519956588745, 0.8355759978294373, 0.25 ], [ 0.16442400217056274, 0.8355759978294373, 0.25 ], [ 0.16442400217056274, 0.3288480043411255, 0.25 ], [ 0.3288480043411255, 0.16442400217056274, 0.75 ], [ 0.8355759978294373, 0.16442400217056274, 0.75 ] ]
{ "a": 7.187387943267822, "b": 7.187387943267822, "c": 5.776068210601807, "alpha": 90, "beta": 90, "gamma": 120 }
194
NaDy3
hard_negative
false
null
0
0.306463
0.306463
true
[ "metallic" ]
null
mp-976838
[ "Ni", "Au" ]
[ 28, 28, 28, 28, 28, 28, 79, 79 ]
8
2
[ [ 0.3175069987773895, 0.15875349938869476, 0.75 ], [ 0.841246485710144, 0.15875349938869476, 0.75 ], [ 0.841246485710144, 0.6824929714202881, 0.75 ], [ 0.6824929714202881, 0.841246485710144, 0.25 ], [ 0.15875349938869476, 0.841246485710144, 0.25 ], [ 0.15875349938869476, 0.3175069987773895, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.2384934425354, "b": 5.2384934425354, "c": 4.254187107086182, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3Au
hard_negative
false
null
0
0.104697
0.104697
true
[ "metallic" ]
null
mp-976867
[ "I", "Pm" ]
[ 61, 61, 61, 61, 61, 61, 53, 53 ]
8
2
[ [ 0.16648100316524506, 0.3329620063304901, 0.25 ], [ 0.16648100316524506, 0.8335189819335938, 0.25 ], [ 0.6670380234718323, 0.8335189819335938, 0.25 ], [ 0.8335189819335938, 0.6670380234718323, 0.75 ], [ 0.8335189819335938, 0.16648100316524506, 0.75 ], [ 0.3329620063304901, 0.16648100316524506, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.066895961761475, "b": 7.066895961761475, "c": 5.781609058380127, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pm3I
hard_negative
false
null
0
0.350879
-0.211932
true
[ "halide", "metallic" ]
null
mp-976881
[ "S", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 16, 16 ]
8
2
[ [ 0.3337149918079376, 0.1668574959039688, 0.75 ], [ 0.8331425189971924, 0.1668574959039688, 0.75 ], [ 0.8331425189971924, 0.66628497838974, 0.75 ], [ 0.66628497838974, 0.8331425189971924, 0.25 ], [ 0.1668574959039688, 0.8331425189971924, 0.25 ], [ 0.1668574959039688, 0.3337149918079376, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.085927486419678, "b": 5.085927486419678, "c": 4.01591682434082, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3S
hard_negative
false
null
0
0.370738
0.013582
true
[ "sulfide", "metallic" ]
null
mp-976893
[ "Ni", "Sb" ]
[ 28, 28, 28, 28, 28, 28, 51, 51 ]
8
2
[ [ 0.6753972172737122, 0.8376985788345337, 0.25 ], [ 0.16230140626430511, 0.8376985788345337, 0.25 ], [ 0.8376985788345337, 0.6753972172737122, 0.75 ], [ 0.32460281252861023, 0.16230140626430511, 0.75 ], [ 0.8376985788345337, 0.16230140626430511, 0.75 ], [ 0.16230140626430511, 0.32460281252861023, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.228860855102539, "b": 5.228860855102539, "c": 4.238666534423828, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3Sb
hard_negative
false
null
0
0.047439
-0.079673
true
[ "metallic" ]
null
mp-976930
[ "Ni", "As" ]
[ 28, 28, 28, 28, 28, 28, 33, 33 ]
8
2
[ [ 0.33412298560142517, 0.16706149280071259, 0.75 ], [ 0.8329384922981262, 0.16706149280071259, 0.75 ], [ 0.8329384922981262, 0.6658769845962524, 0.75 ], [ 0.6658769845962524, 0.8329384922981262, 0.25 ], [ 0.16706149280071259, 0.8329384922981262, 0.25 ], [ 0.16706149280071259, 0.33412298560142517, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.094003677368164, "b": 5.094003677368164, "c": 4.109563827514648, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3As
hard_negative
false
null
0
0.080897
-0.104822
true
[ "metallic" ]
null
mp-976935
[ "Ni", "Hg" ]
[ 28, 28, 28, 28, 28, 28, 80, 80 ]
8
2
[ [ 0.31112000346183777, 0.15556000173091888, 0.75 ], [ 0.8444399833679199, 0.15556000173091888, 0.75 ], [ 0.8444399833679199, 0.6888800263404846, 0.75 ], [ 0.6888800263404846, 0.8444399833679199, 0.25 ], [ 0.15556000173091888, 0.8444399833679199, 0.25 ], [ 0.15556000173091888, 0.31112000346183777, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.336306095123291, "b": 5.336306095123291, "c": 4.270249843597412, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3Hg
hard_negative
false
null
0
0.197229
0.197229
true
[ "metallic" ]
null
mp-976948
[ "H", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 1, 1 ]
8
2
[ [ 0.3523100018501282, 0.1761550009250641, 0.75 ], [ 0.8238450288772583, 0.1761550009250641, 0.75 ], [ 0.8238450288772583, 0.6476899981498718, 0.75 ], [ 0.6476899981498718, 0.8238450288772583, 0.25 ], [ 0.1761550009250641, 0.8238450288772583, 0.25 ], [ 0.1761550009250641, 0.3523100018501282, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 4.962159633636475, "b": 4.962159633636475, "c": 3.5663321018218994, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3H
hard_negative
false
null
0
0.515277
0.509713
true
[ "metallic" ]
null
mp-976953
[ "Ni", "Te" ]
[ 28, 28, 28, 28, 28, 28, 52, 52 ]
8
2
[ [ 0.1611279994249344, 0.3222559988498688, 0.25 ], [ 0.3222559988498688, 0.1611279994249344, 0.75 ], [ 0.8388720154762268, 0.1611279994249344, 0.75 ], [ 0.8388720154762268, 0.6777439713478088, 0.75 ], [ 0.6777439713478088, 0.8388720154762268, 0.25 ], [ 0.1611279994249344, 0.8388720154762268, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.336130142211914, "b": 5.336130142211914, "c": 4.268218040466309, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ni3Te
hard_negative
false
null
0
0.153488
0.05828
true
[ "metallic" ]
null
mp-977053
[ "Pm", "Er" ]
[ 61, 61, 61, 61, 61, 61, 68, 68 ]
8
2
[ [ 0.1673072725534439, 0.3346145451068878, 0.25 ], [ 0.6653854250907898, 0.8326927423477173, 0.25 ], [ 0.1673072725534439, 0.8326927423477173, 0.25 ], [ 0.8326927423477173, 0.6653854250907898, 0.75 ], [ 0.3346145451068878, 0.1673072725534439, 0.75 ], [ 0.8326927423477173, 0.1673072725534439, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 7.4217047691345215, "b": 7.4217047691345215, "c": 5.741345405578613, "alpha": 90, "beta": 90, "gamma": 120 }
194
Pm3Er
hard_negative
false
null
0
0.026896
0.026896
true
[ "metallic" ]
null
mp-977119
[ "Li", "Be" ]
[ 3, 3, 3, 3, 3, 3, 4, 4 ]
8
2
[ [ 0.34780099987983704, 0.17390049993991852, 0.75 ], [ 0.8260995149612427, 0.17390049993991852, 0.75 ], [ 0.8260995149612427, 0.6521989703178406, 0.75 ], [ 0.6521989703178406, 0.8260995149612427, 0.25 ], [ 0.17390049993991852, 0.8260995149612427, 0.25 ], [ 0.17390049993991852, 0.34780099987983704, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.506276607513428, "b": 5.506276607513428, "c": 4.528147220611572, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Be
hard_negative
true
6
0
0.245188
0.245188
true
[ "li", "metallic" ]
null
mp-977126
[ "Li", "Ag" ]
[ 3, 3, 3, 3, 3, 3, 47, 47 ]
8
2
[ [ 0.17312225699424744, 0.3462445139884949, 0.25 ], [ 0.6537554860115051, 0.8268777132034302, 0.25 ], [ 0.17312225699424744, 0.8268777132034302, 0.25 ], [ 0.8268777132034302, 0.6537554860115051, 0.75 ], [ 0.3462445139884949, 0.17312225699424744, 0.75 ], [ 0.8268777132034302, 0.17312225699424744, 0.75 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 5.75689697265625, "b": 5.75689697265625, "c": 4.60972785949707, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Ag
hard_negative
true
6
0
0.005667
-0.116679
true
[ "li", "metallic" ]
null
mp-977129
[ "Pd", "Hg" ]
[ 80, 80, 46, 46, 46, 46, 46, 46 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.16454529762268066, 0.32909059524536133, 0.25 ], [ 0.6709094047546387, 0.8354547023773193, 0.25 ], [ 0.16454529762268066, 0.8354547023773193, 0.25 ], [ 0.8354547023773193, 0.6709094047546387, 0.75 ], [ 0.32909059524536133, 0.16454529762268066, 0.75 ], [ 0.8354547023773193, 0.16454529762268066, 0.75 ] ]
{ "a": 5.680468559265137, "b": 5.680468559265137, "c": 4.6660919189453125, "alpha": 90, "beta": 90, "gamma": 120 }
194
HgPd3
hard_negative
false
null
0
0.028413
-0.107203
true
[ "metallic" ]
null
mp-977165
[ "Li", "Co" ]
[ 3, 3, 3, 3, 3, 3, 27, 27 ]
8
2
[ [ 0.34756600856781006, 0.17378300428390503, 0.75 ], [ 0.826216995716095, 0.17378300428390503, 0.75 ], [ 0.826216995716095, 0.6524339914321899, 0.75 ], [ 0.6524339914321899, 0.826216995716095, 0.25 ], [ 0.17378300428390503, 0.826216995716095, 0.25 ], [ 0.17378300428390503, 0.34756600856781006, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.295082092285156, "b": 5.295082092285156, "c": 4.42759895324707, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Co
hard_negative
true
6
0
0.327908
0.327908
true
[ "li", "metallic" ]
null
mp-977188
[ "Li", "Dy" ]
[ 3, 3, 3, 3, 3, 3, 66, 66 ]
8
2
[ [ 0.3020249903202057, 0.15101249516010284, 0.75 ], [ 0.8489875197410583, 0.15101249516010284, 0.75 ], [ 0.8489875197410583, 0.6979749798774719, 0.75 ], [ 0.6979749798774719, 0.8489875197410583, 0.25 ], [ 0.15101249516010284, 0.8489875197410583, 0.25 ], [ 0.15101249516010284, 0.3020249903202057, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 6.516894340515137, "b": 6.516894340515137, "c": 5.094581127166748, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Dy
hard_negative
true
6
0
0.212509
0.212509
true
[ "li", "metallic" ]
null
mp-977195
[ "Li", "Er" ]
[ 3, 3, 3, 3, 3, 3, 68, 68 ]
8
2
[ [ 0.30469900369644165, 0.15234950184822083, 0.75 ], [ 0.8476505279541016, 0.15234950184822083, 0.75 ], [ 0.8476505279541016, 0.6953009963035583, 0.75 ], [ 0.6953009963035583, 0.8476505279541016, 0.25 ], [ 0.15234950184822083, 0.8476505279541016, 0.25 ], [ 0.15234950184822083, 0.30469900369644165, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 6.477598190307617, "b": 6.477598190307617, "c": 5.04748010635376, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Er
hard_negative
true
6
0
0.212499
0.212499
true
[ "li", "metallic" ]
null
mp-977207
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 12, 12 ]
6
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.5827943682670593 ], [ 0.6666666865348816, 0.3333333432674408, 0.9172056317329407 ], [ 0.3333333432674408, 0.6666666865348816, 0.08279435336589813 ], [ 0.3333333432674408, 0.6666666865348816, 0.41720566153526306 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ] ]
{ "a": 3.0782697200775146, "b": 3.0782697200775146, "c": 15.4338960647583, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li2Mg
hard_negative
true
4
0
0.019618
-0.015191
true
[ "li", "metallic" ]
null
mp-977216
[ "Al", "Np" ]
[ 93, 93, 13, 13, 13, 13, 13, 13 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3074460029602051, 0.15372300148010254, 0.75 ], [ 0.8462769985198975, 0.15372300148010254, 0.75 ], [ 0.8462769985198975, 0.6925539970397949, 0.75 ], [ 0.6925539970397949, 0.8462769985198975, 0.25 ], [ 0.15372300148010254, 0.8462769985198975, 0.25 ], [ 0.15372300148010254, 0.3074460029602051, 0.25 ] ]
{ "a": 6.172749996185303, "b": 6.172749996185303, "c": 4.700623989105225, "alpha": 90, "beta": 90, "gamma": 120 }
194
NpAl3
hard_negative
false
null
0
0.018425
-0.339726
true
[ "metallic" ]
null
mp-977225
[ "La", "Nd" ]
[ 57, 57, 60, 60, 60, 60, 60, 60 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.8338828682899475, 0.16611714661121368, 0.75 ], [ 0.33223429322242737, 0.16611714661121368, 0.75 ], [ 0.8338828682899475, 0.667765736579895, 0.75 ], [ 0.16611714661121368, 0.8338828682899475, 0.25 ], [ 0.667765736579895, 0.8338828682899475, 0.25 ], [ 0.16611714661121368, 0.33223429322242737, 0.25 ] ]
{ "a": 7.569047451019287, "b": 7.569047451019287, "c": 5.907333850860596, "alpha": 90, "beta": 90, "gamma": 120 }
194
LaNd3
hard_negative
false
null
0
0.031457
0.031457
true
[ "metallic" ]
null
mp-977229
[ "Li", "Cr" ]
[ 3, 3, 3, 3, 3, 3, 24, 24 ]
8
2
[ [ 0.33442598581314087, 0.16721299290657043, 0.75 ], [ 0.8327869772911072, 0.16721299290657043, 0.75 ], [ 0.8327869772911072, 0.6655740141868591, 0.75 ], [ 0.6655740141868591, 0.8327869772911072, 0.25 ], [ 0.16721299290657043, 0.8327869772911072, 0.25 ], [ 0.16721299290657043, 0.33442598581314087, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 5.866036415100098, "b": 5.866036415100098, "c": 4.899487018585205, "alpha": 90, "beta": 90, "gamma": 120 }
194
Li3Cr
hard_negative
true
6
0
0.40008
0.40008
true
[ "li", "metallic" ]
null
mp-977242
[ "Sb", "Hg" ]
[ 80, 80, 80, 80, 80, 80, 51, 51 ]
8
2
[ [ 0.33545300364494324, 0.16772650182247162, 0.75 ], [ 0.8322734832763672, 0.16772650182247162, 0.75 ], [ 0.8322734832763672, 0.6645470261573792, 0.75 ], [ 0.6645470261573792, 0.8322734832763672, 0.25 ], [ 0.16772650182247162, 0.8322734832763672, 0.25 ], [ 0.16772650182247162, 0.33545300364494324, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 6.47914981842041, "b": 6.47914981842041, "c": 5.778561115264893, "alpha": 90, "beta": 90, "gamma": 120 }
194
Hg3Sb
hard_negative
false
null
0
0.125716
0.125716
true
[ "metallic" ]
null
mp-977296
[ "Sb", "Np" ]
[ 93, 93, 51, 51, 51, 51, 51, 51 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3459030091762543, 0.17295150458812714, 0.75 ], [ 0.8270484805107117, 0.17295150458812714, 0.75 ], [ 0.8270484805107117, 0.6540970206260681, 0.75 ], [ 0.6540970206260681, 0.8270484805107117, 0.25 ], [ 0.17295150458812714, 0.8270484805107117, 0.25 ], [ 0.17295150458812714, 0.3459030091762543, 0.25 ] ]
{ "a": 6.465613842010498, "b": 6.465613842010498, "c": 5.8342390060424805, "alpha": 90, "beta": 90, "gamma": 120 }
194
NpSb3
hard_negative
false
null
0
0.232401
-0.060353
true
[ "metallic" ]
null
mp-977343
[ "H", "Pt" ]
[ 1, 1, 1, 1, 1, 1, 78, 78 ]
8
2
[ [ 0.3206709921360016, 0.1603354960680008, 0.75 ], [ 0.8396645188331604, 0.1603354960680008, 0.75 ], [ 0.8396645188331604, 0.679328978061676, 0.75 ], [ 0.679328978061676, 0.8396645188331604, 0.25 ], [ 0.1603354960680008, 0.8396645188331604, 0.25 ], [ 0.1603354960680008, 0.3206709921360016, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 3.6174540519714355, "b": 3.6174540519714355, "c": 5.233357906341553, "alpha": 90, "beta": 90, "gamma": 120 }
194
H3Pt
hard_negative
false
null
0
0.501953
0.501953
true
[ "metallic" ]
null
mp-977349
[ "Pa", "Np" ]
[ 93, 93, 91, 91, 91, 91, 91, 91 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.16774100065231323, 0.33548200130462646, 0.25 ], [ 0.16774100065231323, 0.8322589993476868, 0.25 ], [ 0.6645179986953735, 0.8322589993476868, 0.25 ], [ 0.8322589993476868, 0.6645179986953735, 0.75 ], [ 0.33548200130462646, 0.16774100065231323, 0.75 ], [ 0.8322589993476868, 0.16774100065231323, 0.75 ] ]
{ "a": 6.186210632324219, "b": 6.186210632324219, "c": 5.602748870849609, "alpha": 90, "beta": 90, "gamma": 120 }
194
NpPa3
hard_negative
false
null
0
0.261594
0.261594
true
[ "metallic" ]
null
mp-977426
[ "Co", "Nb" ]
[ 41, 41, 27, 27, 27, 27, 27, 27 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.3138867914676666, 0.1569433957338333, 0.75 ], [ 0.8430566191673279, 0.6861132383346558, 0.75 ], [ 0.1569433957338333, 0.8430566191673279, 0.25 ], [ 0.6861132383346558, 0.8430566191673279, 0.25 ], [ 0.1569433957338333, 0.3138867914676666, 0.25 ], [ 0.8430566191673279, 0.1569433957338333, 0.75 ] ]
{ "a": 5.1415815353393555, "b": 5.1415815353393555, "c": 4.117891788482666, "alpha": 90, "beta": 90, "gamma": 120 }
194
NbCo3
hard_negative
false
null
0
0
-0.140505
true
[ "metallic" ]
null
mp-978008
[ "Nd", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 60, 60 ]
8
2
[ [ 0.6710439920425415, 0.8355219960212708, 0.25 ], [ 0.16447800397872925, 0.3289560079574585, 0.25 ], [ 0.8355219960212708, 0.16447800397872925, 0.75 ], [ 0.3289560079574585, 0.16447800397872925, 0.75 ], [ 0.8355219960212708, 0.6710439920425415, 0.75 ], [ 0.16447800397872925, 0.8355219960212708, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.326172351837158, "b": 7.326172351837158, "c": 5.849386692047119, "alpha": 90, "beta": 90, "gamma": 120 }
194
Tb3Nd
hard_negative
false
null
0
0.004739
0.004739
true
[ "metallic" ]
null
mp-978086
[ "Mo", "Pr" ]
[ 59, 59, 42, 42, 42, 42, 42, 42 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.2595289945602417, 0.12976449728012085, 0.75 ], [ 0.8702355027198792, 0.12976449728012085, 0.75 ], [ 0.8702355027198792, 0.7404710054397583, 0.75 ], [ 0.7404710054397583, 0.8702355027198792, 0.25 ], [ 0.12976449728012085, 0.8702355027198792, 0.25 ], [ 0.12976449728012085, 0.2595289945602417, 0.25 ] ]
{ "a": 6.806636333465576, "b": 6.806636333465576, "c": 4.427836894989014, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrMo3
hard_negative
false
null
0
0.566905
0.566905
true
[ "metallic" ]
null
mp-978088
[ "Pr", "Lu" ]
[ 59, 59, 71, 71, 71, 71, 71, 71 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.1634206920862198, 0.3268413841724396, 0.25 ], [ 0.673158586025238, 0.8365793228149414, 0.25 ], [ 0.1634206920862198, 0.8365793228149414, 0.25 ], [ 0.8365793228149414, 0.673158586025238, 0.75 ], [ 0.3268413841724396, 0.1634206920862198, 0.75 ], [ 0.8365793228149414, 0.1634206920862198, 0.75 ] ]
{ "a": 7.1637678146362305, "b": 7.1637678146362305, "c": 5.678543567657471, "alpha": 90, "beta": 90, "gamma": 120 }
194
PrLu3
hard_negative
false
null
0
0.00698
0.00698
true
[ "metallic" ]
null
mp-978252
[ "Zn", "Ce" ]
[ 58, 58, 58, 58, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 30 ]
38
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0, 0, 0.25 ], [ 0, 0, 0.75 ], [ 0.32978498935699463, 0.9595639705657959, 0.25 ], [ 0.6702150106430054, 0.040435999631881714, 0.75 ], [ 0.040435999631881714, 0.37022098898887634, 0.25 ], [ 0.6297789812088013, 0.6702150106430054, 0.25 ], [ 0.37022098898887634, 0.32978498935699463, 0.75 ], [ 0.9595639705657959, 0.6297789812088013, 0.75 ], [ 0.37022098898887634, 0.040435999631881714, 0.75 ], [ 0.6702150106430054, 0.6297789812088013, 0.75 ], [ 0.9595639705657959, 0.32978498935699463, 0.75 ], [ 0.040435999631881714, 0.6702150106430054, 0.25 ], [ 0.32978498935699463, 0.37022098898887634, 0.25 ], [ 0.6297789812088013, 0.9595639705657959, 0.25 ], [ 0.5, 0, 0 ], [ 0.5, 0, 0.5 ], [ 0, 0.5, 0 ], [ 0.5, 0.5, 0 ], [ 0.5, 0.5, 0.5 ], [ 0, 0.5, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.10066299885511398 ], [ 0.6666666865348816, 0.3333333432674408, 0.6006630063056946 ], [ 0.6666666865348816, 0.3333333432674408, 0.8993369936943054 ], [ 0.3333333432674408, 0.6666666865348816, 0.3993369936943054 ], [ 0.16204750537872314, 0.3240950107574463, 0.977895975112915 ], [ 0.8379524946212769, 0.6759049892425537, 0.4778960049152374 ], [ 0.6759049892425537, 0.8379524946212769, 0.977895975112915 ], [ 0.16204750537872314, 0.8379524946212769, 0.977895975112915 ], [ 0.8379524946212769, 0.16204750537872314, 0.4778960049152374 ], [ 0.3240950107574463, 0.16204750537872314, 0.4778960049152374 ], [ 0.8379524946212769, 0.6759049892425537, 0.02210400067269802 ], [ 0.8379524946212769, 0.16204750537872314, 0.02210400067269802 ], [ 0.3240950107574463, 0.16204750537872314, 0.02210400067269802 ], [ 0.6759049892425537, 0.8379524946212769, 0.522104024887085 ], [ 0.16204750537872314, 0.8379524946212769, 0.522104024887085 ], [ 0.16204750537872314, 0.3240950107574463, 0.522104024887085 ] ]
{ "a": 8.986984252929688, "b": 8.986984252929688, "c": 8.808028221130371, "alpha": 90, "beta": 90, "gamma": 120 }
194
Ce2Zn17
hard_negative
false
null
0
0.009156
-0.232129
true
[ "metallic" ]
null
mp-978254
[ "Ag", "La" ]
[ 57, 57, 57, 57, 57, 57, 47, 47 ]
8
2
[ [ 0.3536989986896515, 0.17684949934482574, 0.75 ], [ 0.8231505155563354, 0.17684949934482574, 0.75 ], [ 0.8231505155563354, 0.6463009715080261, 0.75 ], [ 0.6463009715080261, 0.8231505155563354, 0.25 ], [ 0.17684949934482574, 0.8231505155563354, 0.25 ], [ 0.17684949934482574, 0.3536989986896515, 0.25 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ] ]
{ "a": 7.256253719329834, "b": 7.256253719329834, "c": 5.4305901527404785, "alpha": 90, "beta": 90, "gamma": 120 }
194
La3Ag
hard_negative
false
null
0
0.111226
-0.027518
true
[ "metallic" ]
null
mp-978255
[ "Mg", "Ti" ]
[ 12, 12, 22, 22, 22, 22, 22, 22 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.33048099279403687, 0.16524049639701843, 0.75 ], [ 0.8347594738006592, 0.16524049639701843, 0.75 ], [ 0.8347594738006592, 0.6695190072059631, 0.75 ], [ 0.16524049639701843, 0.33048099279403687, 0.25 ], [ 0.16524049639701843, 0.8347594738006592, 0.25 ], [ 0.6695190072059631, 0.8347594738006592, 0.25 ] ]
{ "a": 5.912006378173828, "b": 5.912006378173828, "c": 4.764776229858398, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgTi3
hard_negative
false
null
0
0.157616
0.157616
true
[ "metallic" ]
null
mp-978257
[ "Mg", "Sn" ]
[ 12, 12, 50, 50, 50, 50, 50, 50 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.1681194305419922, 0.3362388610839844, 0.25 ], [ 0.6637611389160156, 0.8318805694580078, 0.25 ], [ 0.1681194305419922, 0.8318805694580078, 0.25 ], [ 0.8318805694580078, 0.1681194305419922, 0.75 ], [ 0.3362388610839844, 0.1681194305419922, 0.75 ], [ 0.8318805694580078, 0.6637611389160156, 0.75 ] ]
{ "a": 6.495910167694092, "b": 6.495910167694092, "c": 5.584903240203857, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgSn3
hard_negative
false
null
0
0.055132
-0.00753
true
[ "metallic" ]
null
mp-978262
[ "Mg", "Tl" ]
[ 12, 12, 81, 81, 81, 81, 81, 81 ]
8
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.1714686006307602, 0.3429372012615204, 0.25 ], [ 0.657062828540802, 0.8285313844680786, 0.25 ], [ 0.1714686006307602, 0.8285313844680786, 0.25 ], [ 0.8285313844680786, 0.1714686006307602, 0.75 ], [ 0.3429372012615204, 0.1714686006307602, 0.75 ], [ 0.8285313844680786, 0.657062828540802, 0.75 ] ]
{ "a": 7.021790981292725, "b": 7.021790981292725, "c": 5.20339298248291, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgTl3
hard_negative
false
null
0
0.051358
0.042863
true
[ "metallic" ]
null
mp-978264
[ "Mg", "W" ]
[ 12, 12, 74, 74, 74, 74, 74, 74 ]
8
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.75 ], [ 0.6666666865348816, 0.3333333432674408, 0.25 ], [ 0.3092609941959381, 0.15463049709796906, 0.75 ], [ 0.8453695178031921, 0.6907389760017395, 0.75 ], [ 0.8453695178031921, 0.15463049709796906, 0.75 ], [ 0.15463049709796906, 0.8453695178031921, 0.25 ], [ 0.15463049709796906, 0.3092609941959381, 0.25 ], [ 0.6907389760017395, 0.8453695178031921, 0.25 ] ]
{ "a": 5.784408092498779, "b": 5.784408092498779, "c": 4.685686111450195, "alpha": 90, "beta": 90, "gamma": 120 }
194
MgW3
hard_negative
false
null
0
0.497157
0.497157
true
[ "metallic" ]
null