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-1185837
[ "Mg", "Sc" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 21, 21, 21 ]
18
2
[ [ 0, 0.6619892120361328, 0 ], [ 0.3380107879638672, 0.3380107879638672, 0 ], [ 0.6619892120361328, 0, 0 ], [ 0, 0, 0.16469316184520721 ], [ 0.6666666865348816, 0.3333333432674408, 0.1686401665210724 ], [ 0.6666666865348816, 0.9953225255012512, 0.3333333432674408 ], [ 0.004677446559071541, 0.6713441014289856, 0.3333333432674408 ], [ 0.3286558985710144, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.4980264902114868 ], [ 0.3333333432674408, 0.6666666865348816, 0.5019735097885132 ], [ 0.3333333432674408, 0.3286558985710144, 0.6666666865348816 ], [ 0.6713441014289856, 0.004677446559071541, 0.6666666865348816 ], [ 0.9953225255012512, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.8313598036766052 ], [ 0, 0, 0.8353068232536316 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 5.478514671325684, "b": 5.478514671325684, "c": 15.900152206420898, "alpha": 90, "beta": 90, "gamma": 120 }
155
Mg5Sc
hard_negative
false
null
0
0.059929
0.048927
true
[ "metallic" ]
null
mp-1185839
[ "Mg", "Ag" ]
[ 12, 12, 12, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47, 47 ]
18
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.6678070425987244, 0, 0 ], [ 0.33219295740127563, 0.33219295740127563, 0 ], [ 0, 0.6678070425987244, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.1658971756696701 ], [ 0, 0, 0.1674361526966095 ], [ 0.33447369933128357, 0.3333333432674408, 0.3333333432674408 ], [ 0.9988596439361572, 0.6655263304710388, 0.3333333432674408 ], [ 0.6666666865348816, 0.0011403632815927267, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.4992305040359497 ], [ 0.6666666865348816, 0.3333333432674408, 0.5007694959640503 ], [ 0.0011403632815927267, 0.6666666865348816, 0.6666666865348816 ], [ 0.6655263304710388, 0.9988596439361572, 0.6666666865348816 ], [ 0.3333333432674408, 0.33447369933128357, 0.6666666865348816 ], [ 0, 0, 0.8325638175010681 ], [ 0.3333333432674408, 0.6666666865348816, 0.8341028094291687 ] ]
{ "a": 5.025611400604248, "b": 5.025611400604248, "c": 14.34953498840332, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgAg5
hard_negative
false
null
0
0.007556
-0.090112
true
[ "metallic" ]
null
mp-1185845
[ "Mg", "As" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
18
2
[ [ 0.6993033289909363, 0.03263666480779648, 0.1666666716337204 ], [ 0.9673633575439453, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.3006966710090637, 0.1666666716337204 ], [ 0.3659699857234955, 0.3659699857234955, 0.5 ], [ 0.6340299844741821, 0, 0.5 ], [ 1, 0.6340299844741821, 0.5 ], [ 0.03263666480779648, 0.6993033289909363, 0.8333333134651184 ], [ 0.3006966710090637, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.9673633575439453, 0.8333333134651184 ], [ 0, 0, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.030975665897130966 ], [ 0.3333333432674408, 0.6666666865348816, 0.30235767364501953 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0, 0.36430901288986206 ], [ 1, 0, 0.6356909871101379 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.6976423263549805 ], [ 0.6666666865348816, 0.3333333432674408, 0.9690243601799011 ] ]
{ "a": 6.979167461395264, "b": 6.979167461395264, "c": 9.350505828857422, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgAs
hard_negative
false
null
0
0.131886
-0.535004
true
[ "metallic" ]
null
mp-1185860
[ "Mg", "Cu" ]
[ 12, 12, 12, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29 ]
18
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3433111608028412, 0.009977833367884159, 0.8333333134651184 ], [ 0.6666666865348816, 0.6566888093948364, 0.8333333134651184 ], [ 0.9900221824645996, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.6647293567657471 ], [ 0, 0, 0.6686040163040161 ], [ 0.009977833367884159, 0.3433111608028412, 0.1666666716337204 ], [ 0.3333333432674408, 0.9900221824645996, 0.1666666716337204 ], [ 0.6566888093948364, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.9980626702308655 ], [ 0.6666666865348816, 0.3333333432674408, 0.0019373333780094981 ], [ 0.676644504070282, 0.676644504070282, 0.5 ], [ 0, 0.323355495929718, 0.5 ], [ 0.323355495929718, 0, 0.5 ], [ 0, 0, 0.3313960134983063 ], [ 0.3333333432674408, 0.6666666865348816, 0.3352706730365753 ] ]
{ "a": 4.5482072830200195, "b": 4.5482072830200195, "c": 12.829170227050781, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgCu5
hard_negative
false
null
0
0.048763
-0.013281
true
[ "metallic" ]
null
mp-1185901
[ "Mg", "In" ]
[ 12, 12, 12, 12, 12, 12, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49, 49 ]
18
2
[ [ 0, 0, 0.32962650060653687 ], [ 0.6666666865348816, 0.3333333432674408, 0.0037068333476781845 ], [ 0.6666666865348816, 0.3333333432674408, 0.6629598140716553 ], [ 0.3333333432674408, 0.6666666865348816, 0.33704015612602234 ], [ 0.3333333432674408, 0.6666666865348816, 0.9962931871414185 ], [ 0, 0, 0.6703734993934631 ], [ 0.6571599245071411, 0.9904932379722595, 0.1666666716337204 ], [ 0.3333333432674408, 0.3428400754928589, 0.1666666716337204 ], [ 0.009506753645837307, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0 ], [ 0.3238265812397003, 0.3238265812397003, 0.5 ], [ 0, 0.6761734485626221, 0.5 ], [ 0.6761734485626221, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.9904932379722595, 0.6571599245071411, 0.8333333134651184 ], [ 0.6666666865348816, 0.009506753645837307, 0.8333333134651184 ], [ 0.3428400754928589, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 5.794979572296143, "b": 5.794979572296143, "c": 15.090253829956055, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgIn2
hard_negative
false
null
0
0.044088
-0.006587
true
[ "metallic" ]
null
mp-1185921
[ "Mg", "Ni" ]
[ 12, 12, 12, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28 ]
18
2
[ [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.3433306813240051, 0.1666666716337204 ], [ 0.009997333399951458, 0.6666666865348816, 0.1666666716337204 ], [ 0.6566693186759949, 0.9900026917457581, 0.1666666716337204 ], [ 0.6666666865348816, 0.3333333432674408, 0.003633333370089531 ], [ 0, 0, 0.3296999931335449 ], [ 0, 0.6766639947891235, 0.5 ], [ 0.6766639947891235, 0, 0.5 ], [ 0.32333600521087646, 0.32333600521087646, 0.5 ], [ 0.3333333432674408, 0.6666666865348816, 0.3369666635990143 ], [ 0.6666666865348816, 0.3333333432674408, 0.6630333065986633 ], [ 0.6666666865348816, 0.009997333399951458, 0.8333333134651184 ], [ 0.3433306813240051, 0.3333333432674408, 0.8333333134651184 ], [ 0.9900026917457581, 0.6566693186759949, 0.8333333134651184 ], [ 0, 0, 0.6703000068664551 ], [ 0.3333333432674408, 0.6666666865348816, 0.9963666796684265 ] ]
{ "a": 4.412502288818359, "b": 4.412502288818359, "c": 12.392141342163086, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgNi5
hard_negative
false
null
0
0.094096
-0.011145
true
[ "metallic" ]
null
mp-1186293
[ "Mg", "Nd" ]
[ 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 60, 12, 12, 12 ]
18
2
[ [ 0.37885183095932007, 0.37885183095932007, 0 ], [ 0.6211481690406799, 0, 0 ], [ 0, 0.6211481690406799, 0 ], [ 0, 0, 0.15502895414829254 ], [ 0.6666666865348816, 0.3333333432674408, 0.17830437421798706 ], [ 0.04551848769187927, 0.7121851444244385, 0.3333333432674408 ], [ 0.2878148555755615, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.9544815421104431, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.48836228251457214 ], [ 0.3333333432674408, 0.6666666865348816, 0.5116376876831055 ], [ 0.7121851444244385, 0.04551848769187927, 0.6666666865348816 ], [ 0.9544815421104431, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.2878148555755615, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.8216956257820129 ], [ 0, 0, 0.8449710607528687 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 6.336749076843262, "b": 6.336749076843262, "c": 17.113271713256836, "alpha": 90, "beta": 90, "gamma": 120 }
155
Nd5Mg
hard_negative
false
null
0
0.044137
0.012875
true
[ "metallic" ]
null
mp-1186745
[ "Mg", "Pr" ]
[ 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 59, 12, 12, 12 ]
18
2
[ [ 0.9543508887290955, 0.6666666865348816, 0.1666666716337204 ], [ 0.7123157978057861, 0.04564911499619484, 0.1666666716337204 ], [ 0.3333333432674408, 0.28768420219421387, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.011608646251261234 ], [ 0.3333333432674408, 0.6666666865348816, 0.32172468304634094 ], [ 0.621017575263977, 0, 0.5 ], [ 0.37898245453834534, 0.37898245453834534, 0.5 ], [ 0, 0.621017575263977, 0.5 ], [ 0, 0, 0.34494197368621826 ], [ 1, 0, 0.6550580263137817 ], [ 0.28768420219421387, 0.3333333432674408, 0.8333333134651184 ], [ 0.04564911499619484, 0.7123157978057861, 0.8333333134651184 ], [ 0.6666666865348816, 0.9543508887290955, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.6782752871513367 ], [ 0.6666666865348816, 0.3333333432674408, 0.9883913397789001 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 6.398065567016602, "b": 6.398065567016602, "c": 17.253841400146484, "alpha": 90, "beta": 90, "gamma": 120 }
155
Pr5Mg
hard_negative
false
null
0
0.05049
0.020323
true
[ "metallic" ]
null
mp-1186862
[ "Mg", "Tb" ]
[ 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 65, 12, 12, 12 ]
18
2
[ [ 0.6594418883323669, 0, 0 ], [ 0.34055814146995544, 0.34055814146995544, 0 ], [ 0, 0.6594418883323669, 0 ], [ 0, 0, 0.16787993907928467 ], [ 0.6666666865348816, 0.3333333432674408, 0.16545338928699493 ], [ 0.32610851526260376, 0.3333333432674408, 0.3333333432674408 ], [ 0.00722480658441782, 0.6738914847373962, 0.3333333432674408 ], [ 0.6666666865348816, 0.9927752017974854, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.5012132525444031 ], [ 0.3333333432674408, 0.6666666865348816, 0.49878671765327454 ], [ 0.9927752017974854, 0.6666666865348816, 0.6666666865348816 ], [ 0.6738914847373962, 0.00722480658441782, 0.6666666865348816 ], [ 0.3333333432674408, 0.32610851526260376, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.8345466256141663 ], [ 0, 0, 0.8321200609207153 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 6.1611127853393555, "b": 6.1611127853393555, "c": 16.735363006591797, "alpha": 90, "beta": 90, "gamma": 120 }
155
Tb5Mg
hard_negative
false
null
0
0.045865
0.022997
true
[ "metallic" ]
null
mp-1187640
[ "Mg", "Tm" ]
[ 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 69, 12, 12, 12 ]
18
2
[ [ 0, 0.6567589640617371, 0 ], [ 0.6567589640617371, 0, 0 ], [ 0.34324103593826294, 0.34324103593826294, 0 ], [ 0, 0, 0.16351650655269623 ], [ 0.6666666865348816, 0.3333333432674408, 0.16981683671474457 ], [ 0.6666666865348816, 0.9900922775268555, 0.3333333432674408 ], [ 0.32342562079429626, 0.3333333432674408, 0.3333333432674408 ], [ 0.009907706640660763, 0.6765743494033813, 0.3333333432674408 ], [ 0.6666666865348816, 0.3333333432674408, 0.49684983491897583 ], [ 0.3333333432674408, 0.6666666865348816, 0.5031501650810242 ], [ 0.3333333432674408, 0.32342562079429626, 0.6666666865348816 ], [ 0.9900922775268555, 0.6666666865348816, 0.6666666865348816 ], [ 0.6765743494033813, 0.009907706640660763, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.8301831483840942 ], [ 0, 0, 0.8364834785461426 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ] ]
{ "a": 6.0285868644714355, "b": 6.0285868644714355, "c": 16.52511978149414, "alpha": 90, "beta": 90, "gamma": 120 }
155
Tm5Mg
hard_negative
false
null
0
0.057878
0.030263
true
[ "metallic" ]
null
mp-1187967
[ "Mg", "Yb" ]
[ 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 70, 12, 12, 12 ]
18
2
[ [ 0.6709902882575989, 0.004323648754507303, 0.1666666716337204 ], [ 0.9956763386726379, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.32900968194007874, 0.1666666716337204 ], [ 0, 0, 0.33312568068504333 ], [ 0.6666666865348816, 0.3333333432674408, 0.0002076389209832996 ], [ 0.33765697479248047, 0.33765697479248047, 0.5 ], [ 0.6623430252075195, 0, 0.5 ], [ 0, 0.6623430252075195, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.6664590239524841 ], [ 0.3333333432674408, 0.6666666865348816, 0.33354097604751587 ], [ 0.004323648754507303, 0.6709902882575989, 0.8333333134651184 ], [ 0.32900968194007874, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.9956763386726379, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.9997923374176025 ], [ 0, 0, 0.6668742895126343 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 5.987030982971191, "b": 5.987030982971191, "c": 16.47751235961914, "alpha": 90, "beta": 90, "gamma": 120 }
155
Yb5Mg
hard_negative
false
null
0
0.052325
0.02135
true
[ "metallic" ]
null
mp-1215393
[ "Zr", "Te" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 52, 52, 52, 52, 52, 52 ]
15
2
[ [ 0.6455140113830566, 0, 0 ], [ 0.021152665838599205, 0.6878193616867065, 0.3333333432674408 ], [ 0, 0.6455140113830566, 0 ], [ 0.31218066811561584, 0.3333333432674408, 0.3333333432674408 ], [ 0.6878193616867065, 0.021152665838599205, 0.6666666865348816 ], [ 0.6666666865348816, 0.978847324848175, 0.3333333432674408 ], [ 0.978847324848175, 0.6666666865348816, 0.6666666865348816 ], [ 0.35448598861694336, 0.35448598861694336, 0 ], [ 0.3333333432674408, 0.31218066811561584, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.8258216381072998 ], [ 0.3333333432674408, 0.6666666865348816, 0.5075116753578186 ], [ 0, 0, 0.1591549962759018 ], [ 1, 0, 0.840844988822937 ], [ 0.6666666865348816, 0.3333333432674408, 0.4924883246421814 ], [ 0.6666666865348816, 0.3333333432674408, 0.1741783320903778 ] ]
{ "a": 6.10551643371582, "b": 6.10551643371582, "c": 12.225613594055176, "alpha": 90, "beta": 90, "gamma": 120 }
155
Zr3Te2
hard_negative
false
null
0
0.419444
-0.458586
true
[ "metallic" ]
null
mp-1215419
[ "S", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 16, 16, 16, 16, 16, 16 ]
15
2
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{ "a": 5.8050761222839355, "b": 5.8050761222839355, "c": 10.463319778442383, "alpha": 90, "beta": 90, "gamma": 120 }
155
Zr3S2
hard_negative
false
null
0
0.173952
-1.258442
true
[ "sulfide", "metallic" ]
null
mp-1217073
[ "S", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 16, 16, 16, 16, 16, 16 ]
15
2
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{ "a": 5.426228046417236, "b": 5.426228046417236, "c": 9.712855339050293, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ti3S2
hard_negative
false
null
0
0.298872
-1.141572
true
[ "sulfide", "metallic" ]
null
mp-1219486
[ "O", "Rh" ]
[ 45, 45, 45, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
12
2
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{ "a": 11.079736709594727, "b": 11.079736709594727, "c": 2.934480905532837, "alpha": 90, "beta": 90, "gamma": 120 }
155
RhO3
hard_negative
false
null
0
0.557084
-0.357132
true
[ "oxide", "metallic" ]
null
mp-1228656
[ "Ge", "Ba" ]
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153
2
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{ "a": 15.363876342773438, "b": 15.363876342773438, "c": 18.769472122192383, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ba8Ge43
hard_negative
false
null
0
0.035448
-0.214084
true
[ "metallic" ]
null
mp-14506
[ "Al", "Te" ]
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102
2
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{ "a": 14.692755699157715, "b": 14.692755699157715, "c": 18.14399528503418, "alpha": 90, "beta": 90, "gamma": 120 }
155
Al7Te10
general_inorganic
false
null
1.0799
0.001414
-0.54665
false
null
null
mp-17977
[ "Fe", "As" ]
[ 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, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33, 33 ]
51
2
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{ "a": 6.7540059089660645, "b": 6.7540059089660645, "c": 16.18693733215332, "alpha": 90, "beta": 90, "gamma": 120 }
155
Fe12As5
hard_negative
false
null
0
0.049576
-0.066722
true
[ "metallic" ]
null
mp-18388
[ "Ga", "Te" ]
[ 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, 31, 31, 31, 31, 31, 31, 31, 31, 31, 31, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52, 52 ]
102
2
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{ "a": 14.582038879394531, "b": 14.582038879394531, "c": 18.032310485839844, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ga7Te10
general_inorganic
false
null
0.5754
0
-0.41019
false
null
null
mp-2056
[ "Ni", "Se" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 34, 34, 34, 34, 34, 34 ]
15
2
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{ "a": 5.984946250915527, "b": 5.984946250915527, "c": 7.195807933807373, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ni3Se2
hard_negative
false
null
0
0
-0.286682
true
[ "metallic" ]
null
mp-2351903
[ "Mg", "Hg" ]
[ 12, 12, 12, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80, 80 ]
18
2
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{ "a": 6.059349060058594, "b": 6.059349060058594, "c": 14.622942924499512, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgHg5
hard_negative
false
null
0
0.045627
-0.020116
true
[ "metallic" ]
null
mp-2647026
[ "Si", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 14, 14, 14 ]
18
2
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{ "a": 5.045678615570068, "b": 5.045678615570068, "c": 13.322714805603027, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ti5Si
hard_negative
false
null
0
0.051159
-0.299743
true
[ "metallic" ]
null
mp-30418
[ "Sn", "Au" ]
[ 50, 50, 50, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79, 79 ]
18
2
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{ "a": 5.101473808288574, "b": 5.101473808288574, "c": 14.740830421447754, "alpha": 90, "beta": 90, "gamma": 120 }
155
SnAu5
hard_negative
false
null
0
0.03134
-0.016508
true
[ "metallic" ]
null
mp-362
[ "S", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 16, 16, 16, 16, 16, 16 ]
15
2
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{ "a": 5.673823833465576, "b": 5.673823833465576, "c": 7.047072887420654, "alpha": 90, "beta": 90, "gamma": 120 }
155
Ni3S2
hard_negative
false
null
0
0
-0.571451
true
[ "sulfide", "metallic" ]
null
mp-530048
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
159
2
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0.7454169988632202 ] ]
{ "a": 11.66441535949707, "b": 11.66441535949707, "c": 14.513875007629395, "alpha": 90, "beta": 90, "gamma": 120 }
155
Fe21O32
hard_negative
false
null
0
0.194704
-1.496283
true
[ "oxide", "metallic" ]
null
mp-546546
[ "O", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
27
2
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{ "a": 7.951144218444824, "b": 7.951144218444824, "c": 7.84962797164917, "alpha": 90, "beta": 90, "gamma": 120 }
155
SiO2
general_inorganic
false
null
5.5604
0.041503
-3.231328
false
[ "oxide", "silicate" ]
null
mp-559092
[ "F", "Sc" ]
[ 21, 21, 21, 9, 9, 9, 9, 9, 9, 9, 9, 9 ]
12
2
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{ "a": 5.7454609870910645, "b": 5.7454609870910645, "c": 7.068345546722412, "alpha": 90, "beta": 90, "gamma": 120 }
155
ScF3
general_inorganic
false
null
6.0767
0.001956
-4.215911
false
[ "halide" ]
null
mp-561418
[ "O", "Zr" ]
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48
2
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{ "a": 5.6533427238464355, "b": 5.6533427238464355, "c": 31.168685913085938, "alpha": 90, "beta": 90, "gamma": 120 }
155
Zr3O
hard_negative
false
null
0
0.000898
-1.545261
true
[ "oxide", "metallic" ]
null
mp-569103
[ "Mg", "Hg" ]
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72
2
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{ "a": 8.25457763671875, "b": 8.25457763671875, "c": 26.24042320251465, "alpha": 90, "beta": 90, "gamma": 120 }
155
Mg3Hg
hard_negative
false
null
0
0.026877
-0.105151
true
[ "metallic" ]
null
mp-669311
[ "In", "Te" ]
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102
2
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{ "a": 15.247437477111816, "b": 15.247437477111816, "c": 19.218915939331055, "alpha": 90, "beta": 90, "gamma": 120 }
155
In7Te10
general_inorganic
false
null
0.8223
0
-0.458874
false
null
null
mp-684989
[ "C", "W" ]
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
78
2
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{ "a": 9.037988662719727, "b": 9.037988662719727, "c": 14.342007637023926, "alpha": 90, "beta": 90, "gamma": 120 }
155
W9C4
hard_negative
false
null
0
0.071935
-0.022552
true
[ "metallic" ]
null
mp-973295
[ "Mg", "Hg" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 80, 80, 80 ]
18
2
[ [ 0.6733103394508362, 0.6666666865348816, 0.1666666716337204 ], [ 0.9933563470840454, 0.3266896605491638, 0.1666666716337204 ], [ 0.6666666865348816, 0.6733103394508362, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.00021482666488736868 ], [ 0.6666666865348816, 0.3333333432674408, 0.9997851848602295 ], [ 0.3399769961833954, 0, 0.5 ], [ 0.6600229740142822, 0.6600229740142822, 0.5 ], [ 0.3333333432674408, 0.006643671542406082, 0.1666666716337204 ], [ 0, 0, 0.3335481584072113 ], [ 0.3333333432674408, 0.6666666865348816, 0.3331184983253479 ], [ 0.006643671542406082, 0.3333333432674408, 0.8333333134651184 ], [ 0.3266896605491638, 0.9933563470840454, 0.8333333134651184 ], [ 0, 0.3399769961833954, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.6668815016746521 ], [ 0, 0, 0.6664518117904663 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 5.413699626922607, "b": 5.413699626922607, "c": 15.196420669555664, "alpha": 90, "beta": 90, "gamma": 120 }
155
Mg5Hg
hard_negative
false
null
0
0.034125
-0.053893
true
[ "metallic" ]
null
mp-976885
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 12, 12, 12, 12, 12, 12 ]
18
2
[ [ 0.33198633790016174, 0.33198633790016174, 0 ], [ 0.6680136322975159, 0, 0 ], [ 0, 0.6680136322975159, 0 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.998652994632721, 0.6653196811676025, 0.3333333432674408 ], [ 0.33468031883239746, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.0013469833647832274, 0.3333333432674408 ], [ 0, 0, 0.5 ], [ 0.6653196811676025, 0.998652994632721, 0.6666666865348816 ], [ 0.0013469833647832274, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.33468031883239746, 0.6666666865348816 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.16620531678199768 ], [ 0, 0, 0.16712801158428192 ], [ 0.3333333432674408, 0.6666666865348816, 0.4995386600494385 ], [ 0.6666666865348816, 0.3333333432674408, 0.5004613399505615 ], [ 0, 0, 0.8328719735145569 ], [ 0.3333333432674408, 0.6666666865348816, 0.8337946534156799 ] ]
{ "a": 5.298957347869873, "b": 5.298957347869873, "c": 15.23080825805664, "alpha": 90, "beta": 90, "gamma": 120 }
155
Li2Mg
hard_negative
true
12
0
0.007625
-0.027184
true
[ "li", "metallic" ]
null
mp-976969
[ "Mg", "Pb" ]
[ 12, 12, 12, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82 ]
18
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.33624109625816345, 0.33624109625816345, 0 ], [ 0.6637589335441589, 0, 0 ], [ 0, 0.6637589335441589, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.16804338991641998 ], [ 0, 0, 0.16528993844985962 ], [ 0.0029077567160129547, 0.6695744395256042, 0.3333333432674408 ], [ 0.33042559027671814, 0.3333333432674408, 0.3333333432674408 ], [ 0.6666666865348816, 0.9970922470092773, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.501376748085022 ], [ 0.6666666865348816, 0.3333333432674408, 0.4986232817173004 ], [ 0.6695744395256042, 0.0029077567160129547, 0.6666666865348816 ], [ 0.9970922470092773, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.33042559027671814, 0.6666666865348816 ], [ 0, 0, 0.8347100615501404 ], [ 0.3333333432674408, 0.6666666865348816, 0.8319566249847412 ] ]
{ "a": 5.925589084625244, "b": 5.925589084625244, "c": 17.469303131103516, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgPb5
hard_negative
false
null
0
0.045874
0.036781
true
[ "metallic" ]
null
mp-976976
[ "Mg", "Pd" ]
[ 12, 12, 12, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46, 46 ]
18
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0, 0.3316597640514374, 0.5 ], [ 0.9983264207839966, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.6650626063346863 ], [ 0, 0, 0.6682707071304321 ], [ 0.3350068926811218, 0.001673558377660811, 0.8333333134651184 ], [ 0.6666666865348816, 0.6649931073188782, 0.8333333134651184 ], [ 0.6649931073188782, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.9983959794044495 ], [ 0.6666666865348816, 0.3333333432674408, 0.0016040432965382934 ], [ 0.001673558377660811, 0.3350068926811218, 0.1666666716337204 ], [ 0.3333333432674408, 0.9983264207839966, 0.1666666716337204 ], [ 0.3316597640514374, 0, 0.5 ], [ 0, 0, 0.33172929286956787 ], [ 0.3333333432674408, 0.6666666865348816, 0.33493736386299133 ], [ 0.6683402061462402, 0.6683402061462402, 0.5 ] ]
{ "a": 4.806060791015625, "b": 4.806060791015625, "c": 13.64887809753418, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgPd5
hard_negative
false
null
0
0
-0.332214
true
[ "metallic" ]
null
mp-978292
[ "Mg", "P" ]
[ 12, 12, 12, 12, 12, 12, 12, 12, 12, 15, 15, 15, 15, 15, 15, 15, 15, 15 ]
18
2
[ [ 0.2897736728191376, 0.9564403295516968, 0.3333333432674408 ], [ 1, 0.376893013715744, 0 ], [ 0.376893013715744, 0, 0 ], [ 0.9564403295516968, 0.2897736728191376, 0.6666666865348816 ], [ 0.6666666865348816, 0.7102263569831848, 0.3333333432674408 ], [ 0.043559666723012924, 0.3333333432674408, 0.3333333432674408 ], [ 0.6231070160865784, 0.6231070160865784, 0 ], [ 0.3333333432674408, 0.043559666723012924, 0.6666666865348816 ], [ 0.7102263569831848, 0.6666666865348816, 0.6666666865348816 ], [ 0.3333333432674408, 0.6666666865348816, 0.789181649684906 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.5441516637802124 ], [ 0, 0, 0.1225150004029274 ], [ 0, 0, 0.5 ], [ 1, 0, 0.8774849772453308 ], [ 0.6666666865348816, 0.3333333432674408, 0.4558483362197876 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.2108183354139328 ] ]
{ "a": 6.718858242034912, "b": 6.718858242034912, "c": 9.031912803649902, "alpha": 90, "beta": 90, "gamma": 120 }
155
MgP
hard_negative
false
null
0
0.174543
-0.38582
true
[ "metallic" ]
null
mp-979459
[ "Mg", "Sm" ]
[ 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 62, 12, 12, 12 ]
18
2
[ [ 0.29126212000846863, 0.9579287767410278, 0.8333333134651184 ], [ 0.04207120090723038, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.04207120090723038, 0.1666666716337204 ], [ 0.3333333432674408, 0.6666666865348816, 0.011506839655339718 ], [ 0.6666666865348816, 0.3333333432674408, 0.9884931445121765 ], [ 0.9579287767410278, 0.29126212000846863, 0.1666666716337204 ], [ 0.708737850189209, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0.3754045367240906, 0.5 ], [ 0, 0, 0.3448401689529419 ], [ 0.3333333432674408, 0.6666666865348816, 0.3218264877796173 ], [ 0.6245954632759094, 0.6245954632759094, 0.5 ], [ 0.3754045367240906, 0, 0.5 ], [ 0.6666666865348816, 0.708737850189209, 0.8333333134651184 ], [ 0.6666666865348816, 0.3333333432674408, 0.6781734824180603 ], [ 0, 0, 0.6551598310470581 ], [ 0, 0, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666666865348816 ] ]
{ "a": 6.268123149871826, "b": 6.268123149871826, "c": 16.818710327148438, "alpha": 90, "beta": 90, "gamma": 120 }
155
Sm5Mg
hard_negative
false
null
0
0.045164
0.016991
true
[ "metallic" ]
null
mp-981935
[ "Li", "Mg" ]
[ 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 12, 12, 12 ]
18
2
[ [ 0.33648666739463806, 0, 0 ], [ 0.6635133028030396, 0.6635133028030396, 0 ], [ 0.3333333432674408, 0.0031533467117697, 0.6666666865348816 ], [ 0, 0, 0.8337269425392151 ], [ 0.3333333432674408, 0.6666666865348816, 0.8329396843910217 ], [ 0.0031533467117697, 0.3333333432674408, 0.3333333432674408 ], [ 0.33017998933792114, 0.9968466758728027, 0.3333333432674408 ], [ 0, 0.33648666739463806, 0 ], [ 0.6666666865348816, 0.3333333432674408, 0.16706030070781708 ], [ 0, 1, 0.16627302765846252 ], [ 0.6698200106620789, 0.6666666865348816, 0.6666666865348816 ], [ 0.9968466758728027, 0.33017998933792114, 0.6666666865348816 ], [ 0.6666666865348816, 0.6698200106620789, 0.3333333432674408 ], [ 0.3333333432674408, 0.6666666865348816, 0.5003936290740967 ], [ 0.6666666865348816, 0.3333333432674408, 0.4996063709259033 ], [ 0.6666666865348816, 0.3333333432674408, 0.8333333134651184 ], [ 0.3333333432674408, 0.6666666865348816, 0.1666666716337204 ], [ 0, 0, 0.5 ] ]
{ "a": 5.283592224121094, "b": 5.283592224121094, "c": 14.968343734741211, "alpha": 90, "beta": 90, "gamma": 120 }
155
Li5Mg
hard_negative
true
15
0
0.00294
-0.014464
true
[ "li", "metallic" ]
null
mp-1018649
[ "B", "C" ]
[ 5, 6, 6, 6, 6, 6 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.007586000021547079 ], [ 0.3333333432674408, 0.6666666865348816, 0.25951099395751953 ], [ 0.6666666865348816, 0.3333333432674408, 0.33903300762176514 ], [ 0, 0, 0.664563000202179 ], [ 0.6666666865348816, 0.3333333432674408, 0.5813639760017395 ], [ 0, 0, 0.8989419937133789 ] ]
{ "a": 2.551551342010498, "b": 2.551551342010498, "c": 6.399656772613525, "alpha": 90, "beta": 90, "gamma": 120 }
156
BC5
hard_negative
false
null
0
0.279578
0.252376
true
[ "metallic" ]
null
mp-1021511
[ "S", "Cd" ]
[ 48, 16 ]
2
2
[ [ 0, 0, 0.4525960087776184 ], [ 0.6666666865348816, 0.3333333432674408, 0.42440399527549744 ] ]
{ "a": 4.256147861480713, "b": 4.256147861480713, "c": 5.92117977142334, "alpha": 90, "beta": 90, "gamma": 120 }
156
CdS
general_inorganic
false
null
1.5192
0.252319
-0.52429
false
[ "sulfide" ]
null
mp-1038862
[ "Mg", "Ca" ]
[ 20, 20, 20, 12, 12, 12 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.8421649932861328 ], [ 0, 0, 0.6530399918556213 ], [ 0.3333333432674408, 0.6666666865348816, 0.17176100611686707 ], [ 0, 0, 0.006690999958664179 ], [ 0.3333333432674408, 0.6666666865348816, 0.48779699206352234 ], [ 0, 0, 0.3385469913482666 ] ]
{ "a": 3.644552230834961, "b": 3.644552230834961, "c": 17.054412841796875, "alpha": 90, "beta": 90, "gamma": 120 }
156
CaMg
hard_negative
false
null
0
0.164282
0.076158
true
[ "metallic" ]
null
mp-1039136
[ "Mg", "Cd" ]
[ 12, 12, 12, 48, 48, 48 ]
6
2
[ [ 0, 0, 0.00003400000059627928 ], [ 0.6666666865348816, 0.3333333432674408, 0.5007010102272034 ], [ 0, 0, 0.3324980139732361 ], [ 0.6666666865348816, 0.3333333432674408, 0.8346109986305237 ], [ 0, 0, 0.6656209826469421 ], [ 0.6666666865348816, 0.3333333432674408, 0.16653400659561157 ] ]
{ "a": 3.1593644618988037, "b": 3.1593644618988037, "c": 15.51928424835205, "alpha": 90, "beta": 90, "gamma": 120 }
156
MgCd
hard_negative
false
null
0
0.120997
0.026365
true
[ "metallic" ]
null
mp-1039765
[ "Mg", "Ce" ]
[ 58, 58, 58, 12, 12, 12 ]
6
2
[ [ 0, 0, 0.8343533873558044 ], [ 0.3333333432674408, 0.6666666865348816, 0.6577641367912292 ], [ 0, 0, 0.1728241890668869 ], [ 0.3333333432674408, 0.6666666865348816, 0.003421539906412363 ], [ 0, 0, 0.4914379417896271 ], [ 0.3333333432674408, 0.6666666865348816, 0.3401978611946106 ] ]
{ "a": 3.0879034996032715, "b": 3.0879034996032715, "c": 17.695161819458008, "alpha": 90, "beta": 90, "gamma": 120 }
156
CeMg
hard_negative
false
null
0
0.06257
0.026177
true
[ "metallic" ]
null
mp-1041066
[ "O", "Mn" ]
[ 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 25, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.3397766649723053, 0.16988833248615265, 0.8329319953918457 ], [ 0.8301116824150085, 0.16988833248615265, 0.8329319953918457 ], [ 0.6716756820678711, 0.8358378410339355, 0.4985480010509491 ], [ 0.8301116824150085, 0.6602233052253723, 0.8329319953918457 ], [ 0.16416217386722565, 0.8358378410339355, 0.4985480010509491 ], [ 0.3333333432674408, 0.6666666865348816, 0.3362959921360016 ], [ 0.3333333432674408, 0.6666666865348816, 0.7105839848518372 ], [ 0.9989556670188904, 0.4994778335094452, 0.17187300324440002 ], [ 0.16416217386722565, 0.3283243477344513, 0.4985480010509491 ], [ 0.5005221962928772, 0.4994778335094452, 0.17187300324440002 ], [ 0.5005221962928772, 0.0010443333303555846, 0.17187300324440002 ], [ 0, 0, 0.04430200159549713 ], [ 0.9658986926078796, 0.4829493463039398, 0.8990579843521118 ], [ 0.6666666865348816, 0.3333333432674408, 0.7615839838981628 ], [ 0.5170506834983826, 0.4829493463039398, 0.8990579843521118 ], [ 0.5170506834983826, 0.03410133346915245, 0.8990579843521118 ], [ 0.30186766386032104, 0.15093383193016052, 0.5663779973983765 ], [ 0.15392917394638062, 0.30785834789276123, 0.7604830265045166 ], [ 0, 0, 0.42945098876953125 ], [ 0.15392917394638062, 0.8460708260536194, 0.7604830265045166 ], [ 0, 0, 0.9036949872970581 ], [ 0.8490661382675171, 0.15093383193016052, 0.5663779973983765 ], [ 0.8490661382675171, 0.698132336139679, 0.5663779973983765 ], [ 0.6921416521072388, 0.8460708260536194, 0.7604830265045166 ], [ 0.6244326829910278, 0.8122163414955139, 0.24763800203800201 ], [ 0.4793996810913086, 0.9587993621826172, 0.4224349856376648 ], [ 0.4793996810913086, 0.5206003189086914, 0.4224349856376648 ], [ 0.3333333432674408, 0.6666666865348816, 0.10364700108766556 ], [ 0.3333333432674408, 0.6666666865348816, 0.5707709789276123 ], [ 0.18778367340564728, 0.8122163414955139, 0.24763800203800201 ], [ 0.18778367340564728, 0.37556734681129456, 0.24763800203800201 ], [ 0.0412006676197052, 0.5206003189086914, 0.4224349856376648 ], [ 0.8217311501502991, 0.6434623599052429, 0.09998399764299393 ], [ 0.8217311501502991, 0.17826883494853973, 0.09998399764299393 ], [ 0.6666666865348816, 0.3333333432674408, 0.23666900396347046 ], [ 0.35653766989707947, 0.17826883494853973, 0.09998399764299393 ] ]
{ "a": 5.8155975341796875, "b": 5.8155975341796875, "c": 14.664895057678223, "alpha": 90, "beta": 90, "gamma": 120 }
156
MnO2
hard_negative
false
null
0
0.16868
-1.653847
true
[ "oxide", "metallic" ]
null
mp-1041256
[ "O", "Ni" ]
[ 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 28, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.8349923491477966, 0.16500766575336456, 0.8326990008354187 ], [ 0.8349923491477966, 0.6699846386909485, 0.8326990008354187 ], [ 0.501313328742981, 0.49868667125701904, 0.4948590099811554 ], [ 0.3300153315067291, 0.16500766575336456, 0.8326990008354187 ], [ 0.501313328742981, 0.0026266665663570166, 0.4948590099811554 ], [ 0.3333333432674408, 0.6666666865348816, 0.332861989736557 ], [ 0.3333333432674408, 0.6666666865348816, 0.7092459797859192 ], [ 0.16702532768249512, 0.8329746723175049, 0.17071199417114258 ], [ 0.9973733425140381, 0.49868667125701904, 0.4948590099811554 ], [ 0.16702532768249512, 0.33405065536499023, 0.17071199417114258 ], [ 0.6659493446350098, 0.8329746723175049, 0.17071199417114258 ], [ 0.6666666865348816, 0.3333333432674408, 0.048826999962329865 ], [ 0.14792732894420624, 0.8520726561546326, 0.9043629765510559 ], [ 0, 0, 0.7638940215110779 ], [ 0.14792732894420624, 0.2958546578884125, 0.9043629765510559 ], [ 0.7041453123092651, 0.8520726561546326, 0.9043629765510559 ], [ 0.8139523267745972, 0.18604767322540283, 0.5682259798049927 ], [ 0.9776323437690735, 0.48881617188453674, 0.7633119821548462 ], [ 0.6666666865348816, 0.3333333432674408, 0.4273270070552826 ], [ 0.5111838579177856, 0.02236766740679741, 0.7633119821548462 ], [ 0.6666666865348816, 0.3333333432674408, 0.9029639959335327 ], [ 0.8139523267745972, 0.6279046535491943, 0.5682259798049927 ], [ 0.37209534645080566, 0.18604767322540283, 0.5682259798049927 ], [ 0.5111838579177856, 0.48881617188453674, 0.7633119821548462 ], [ 0.4819253385066986, 0.5180746912956238, 0.24687699973583221 ], [ 0.6312093138694763, 0.8156046867370605, 0.4189409911632538 ], [ 0.18439532816410065, 0.3687906563282013, 0.4189409911632538 ], [ 0.3333333432674408, 0.6666666865348816, 0.1025800034403801 ], [ 0.3333333432674408, 0.6666666865348816, 0.564903974533081 ], [ 0.4819253385066986, 0.9638506770133972, 0.24687699973583221 ], [ 0.03614933416247368, 0.5180746912956238, 0.24687699973583221 ], [ 0.18439532816410065, 0.8156046867370605, 0.4189409911632538 ], [ 0.3066573441028595, 0.15332867205142975, 0.09829100221395493 ], [ 0.8466713428497314, 0.6933426856994629, 0.09829100221395493 ], [ 0, 0, 0.23807699978351593 ], [ 0.8466713428497314, 0.15332867205142975, 0.09829100221395493 ] ]
{ "a": 5.610950946807861, "b": 5.610950946807861, "c": 14.168916702270508, "alpha": 90, "beta": 90, "gamma": 120 }
156
NiO2
hard_negative
false
null
0
0.287717
-0.526422
true
[ "oxide", "metallic" ]
null
mp-1044853
[ "O", "Ti" ]
[ 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 22, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.3116293251514435, 0.15581466257572174, 0.8358690142631531 ], [ 0.8441853523254395, 0.15581466257572174, 0.8358690142631531 ], [ 0.9778423309326172, 0.4889211654663086, 0.5075290203094482 ], [ 0.8441853523254395, 0.6883706450462341, 0.8358690142631531 ], [ 0.5110788345336914, 0.4889211654663086, 0.5075290203094482 ], [ 0.3333333432674408, 0.6666666865348816, 0.3522129952907562 ], [ 0.3333333432674408, 0.6666666865348816, 0.7157300114631653 ], [ 0.6549153327941895, 0.8274576663970947, 0.16873599588871002 ], [ 0.5110788345336914, 0.022157667204737663, 0.5075290203094482 ], [ 0.17254233360290527, 0.8274576663970947, 0.16873599588871002 ], [ 0.17254233360290527, 0.34508466720581055, 0.16873599588871002 ], [ 0.6666666865348816, 0.3333333432674408, 0.0431549996137619 ], [ 0.7016403079032898, 0.8508201837539673, 0.8992739915847778 ], [ 0, 0, 0.7606260180473328 ], [ 0.1491798311471939, 0.8508201837539673, 0.8992739915847778 ], [ 0.1491798311471939, 0.2983596622943878, 0.8992739915847778 ], [ 0.35588833689689636, 0.17794416844844818, 0.5664690136909485 ], [ 0.49817731976509094, 0.9963546395301819, 0.7601100206375122 ], [ 0.6666666865348816, 0.3333333432674408, 0.4321950078010559 ], [ 0.49817731976509094, 0.5018226504325867, 0.7601100206375122 ], [ 0.6666666865348816, 0.3333333432674408, 0.9092329740524292 ], [ 0.8220558166503906, 0.17794416844844818, 0.5664690136909485 ], [ 0.8220558166503906, 0.644111692905426, 0.5664690136909485 ], [ 0.0036453332286328077, 0.5018226504325867, 0.7601100206375122 ], [ 0.04576833173632622, 0.52288419008255, 0.238305002450943 ], [ 0.18995283544063568, 0.37990567088127136, 0.42265400290489197 ], [ 0.18995283544063568, 0.8100471496582031, 0.42265400290489197 ], [ 0.3333333432674408, 0.6666666865348816, 0.09425099939107895 ], [ 0.3333333432674408, 0.6666666865348816, 0.5837649703025818 ], [ 0.47711583971977234, 0.52288419008255, 0.238305002450943 ], [ 0.47711583971977234, 0.9542316794395447, 0.238305002450943 ], [ 0.620094358921051, 0.8100471496582031, 0.42265400290489197 ], [ 0.8263773322105408, 0.6527546644210815, 0.09337600320577621 ], [ 0.8263773322105408, 0.17362266778945923, 0.09337600320577621 ], [ 0, 0, 0.22157099843025208 ], [ 0.34724533557891846, 0.17362266778945923, 0.09337600320577621 ] ]
{ "a": 6.0281982421875, "b": 6.0281982421875, "c": 14.61580753326416, "alpha": 90, "beta": 90, "gamma": 120 }
156
TiO2
general_inorganic
false
null
1.7851
0.177785
-3.330271
false
[ "oxide" ]
null
mp-1080030
[ "B", "C" ]
[ 5, 6, 6, 6, 6, 6, 6, 6 ]
8
2
[ [ 0, 0, 0.3228679895401001 ], [ 0, 0, 0.5121780037879944 ], [ 0.3333333432674408, 0.6666666865348816, 0.000018999999156221747 ], [ 0.3333333432674408, 0.6666666865348816, 0.8162840008735657 ], [ 0.6666666865348816, 0.3333333432674408, 0.754954993724823 ], [ 0.6666666865348816, 0.3333333432674408, 0.5735260248184204 ], [ 0.6666666865348816, 0.3333333432674408, 0.06354500353336334 ], [ 0.6666666865348816, 0.3333333432674408, 0.23909400403499603 ] ]
{ "a": 2.5358173847198486, "b": 2.5358173847198486, "c": 8.522268295288086, "alpha": 90, "beta": 90, "gamma": 120 }
156
BC7
hard_negative
false
null
0
0.250453
0.230051
true
[ "metallic" ]
null
mp-1094219
[ "Mg", "Sn" ]
[ 12, 12, 12, 50, 50, 50 ]
6
2
[ [ 0, 0, 0.16564500331878662 ], [ 0.3333333432674408, 0.6666666865348816, 0.32480698823928833 ], [ 0, 0, 0.8414199948310852 ], [ 0.3333333432674408, 0.6666666865348816, 0.0017920000245794654 ], [ 0, 0, 0.4892269968986511 ], [ 0.3333333432674408, 0.6666666865348816, 0.6771079897880554 ] ]
{ "a": 3.3354945182800293, "b": 3.3354945182800293, "c": 15.481374740600586, "alpha": 90, "beta": 90, "gamma": 120 }
156
MgSn
hard_negative
false
null
0
0.103417
-0.021907
true
[ "metallic" ]
null
mp-1094327
[ "Mg", "Sr" ]
[ 38, 38, 38, 12, 12, 12 ]
6
2
[ [ 0, 0, 0.9826110005378723 ], [ 0.6666666865348816, 0.3333333432674408, 0.5322449803352356 ], [ 0, 0, 0.31726500391960144 ], [ 0.6666666865348816, 0.3333333432674408, 0.8177109956741333 ], [ 0, 0, 0.69930100440979 ], [ 0.6666666865348816, 0.3333333432674408, 0.1508679986000061 ] ]
{ "a": 4.172781944274902, "b": 4.172781944274902, "c": 16.008787155151367, "alpha": 90, "beta": 90, "gamma": 120 }
156
SrMg
hard_negative
false
null
0
0.204643
0.137022
true
[ "metallic" ]
null
mp-1094429
[ "Mg", "Zn" ]
[ 12, 12, 12, 30, 30, 30 ]
6
2
[ [ 0, 0, 0.008616999723017216 ], [ 0, 0, 0.6766489744186401 ], [ 0.3333333432674408, 0.6666666865348816, 0.48265400528907776 ], [ 0.3333333432674408, 0.6666666865348816, 0.8429679870605469 ], [ 0, 0, 0.3166840076446533 ], [ 0.3333333432674408, 0.6666666865348816, 0.17242799699306488 ] ]
{ "a": 3.1671483516693115, "b": 3.1671483516693115, "c": 13.177620887756348, "alpha": 90, "beta": 90, "gamma": 120 }
156
MgZn
hard_negative
false
null
0
0.123691
0.017437
true
[ "metallic" ]
null
mp-1094499
[ "Mg", "Ti" ]
[ 12, 12, 12, 22, 22, 22 ]
6
2
[ [ 0, 0, 0.9942960143089294 ], [ 0.6666666865348816, 0.3333333432674408, 0.5092689990997314 ], [ 0, 0, 0.3320310115814209 ], [ 0.6666666865348816, 0.3333333432674408, 0.8212530016899109 ], [ 0, 0, 0.6776610016822815 ], [ 0.6666666865348816, 0.3333333432674408, 0.1654909998178482 ] ]
{ "a": 2.985095262527466, "b": 2.985095262527466, "c": 15.147669792175293, "alpha": 90, "beta": 90, "gamma": 120 }
156
MgTi
hard_negative
false
null
0
0.137691
0.137691
true
[ "metallic" ]
null
mp-1094592
[ "Li", "Mg" ]
[ 3, 3, 3, 12, 12, 12 ]
6
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.8306261897087097 ], [ 0, 0, 0.6681340932846069 ], [ 0.3333333432674408, 0.6666666865348816, 0.16677625477313995 ], [ 0, 0, 0.0015725799603387713 ], [ 0.3333333432674408, 0.6666666865348816, 0.5025336146354675 ], [ 0, 0, 0.33035528659820557 ] ]
{ "a": 3.114748239517212, "b": 3.114748239517212, "c": 15.168828010559082, "alpha": 90, "beta": 90, "gamma": 120 }
156
LiMg
hard_negative
true
3
0
0.040842
-0.011371
true
[ "li", "metallic" ]
null
mp-1094620
[ "Mg", "Ga" ]
[ 12, 12, 12, 31, 31, 31 ]
6
2
[ [ 0, 0, 0.8395190238952637 ], [ 0.3333333432674408, 0.6666666865348816, 0.6609629988670349 ], [ 0, 0, 0.16527299582958221 ], [ 0.3333333432674408, 0.6666666865348816, 0.0009699999936856329 ], [ 0, 0, 0.4981040060520172 ], [ 0.3333333432674408, 0.6666666865348816, 0.33517101407051086 ] ]
{ "a": 3.0643491744995117, "b": 3.0643491744995117, "c": 15.001724243164062, "alpha": 90, "beta": 90, "gamma": 120 }
156
MgGa
hard_negative
false
null
0
0.119141
-0.014082
true
[ "metallic" ]
null
mp-1096929
[ "S", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
191
2
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{ "a": 14.837767601013184, "b": 14.837767601013184, "c": 26.591320037841797, "alpha": 90, "beta": 90, "gamma": 120 }
156
Zr64S127
general_inorganic
false
null
0.1044
0.02756
-1.820977
false
[ "sulfide" ]
null
mp-1096941
[ "S", "Cu" ]
[ 29, 16 ]
2
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.9842140078544617 ], [ 0.6666666865348816, 0.3333333432674408, 0.8916460275650024 ] ]
{ "a": 3.6230013370513916, "b": 3.6230013370513916, "c": 5.3203558921813965, "alpha": 90, "beta": 90, "gamma": 120 }
156
CuS
hard_negative
false
null
0
0.293219
0.015434
true
[ "sulfide", "metallic" ]
null
mp-1100827
[ "S", "Zr" ]
[ 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 40, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
67
2
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{ "a": 3.388608455657959, "b": 3.388608455657959, "c": 137.7023468017578, "alpha": 90, "beta": 90, "gamma": 120 }
156
Zr40S27
hard_negative
false
null
0
0.147755
-1.292167
true
[ "sulfide", "metallic" ]
null
mp-1120762
[ "S", "Cd" ]
[ 48, 48, 16 ]
3
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.5787349939346313 ], [ 0.3333333432674408, 0.6666666865348816, 0.9327170252799988 ], [ 0.3333333432674408, 0.6666666865348816, 0.3657050132751465 ] ]
{ "a": 3.962670087814331, "b": 3.962670087814331, "c": 5.809192180633545, "alpha": 90, "beta": 90, "gamma": 120 }
156
Cd2S
general_inorganic
false
null
0.6239
0.222422
-0.295317
false
[ "sulfide" ]
null
mp-1203179
[ "I", "Pb" ]
[ 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 82, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
36
2
[ [ 0, 0, 0.9797611832618713 ], [ 0, 0, 0.8956140279769897 ], [ 0, 0, 0.8119953274726868 ], [ 0, 0, 0.7288916110992432 ], [ 0, 0, 0.6454936265945435 ], [ 0, 0, 0.5622447729110718 ], [ 0.6666666865348816, 0.3333333432674408, 0.4787997007369995 ], [ 0.6666666865348816, 0.3333333432674408, 0.39565667510032654 ], [ 0, 0, 0.3122948110103607 ], [ 0, 0, 0.2293270081281662 ], [ 0.6666666865348816, 0.3333333432674408, 0.1465180665254593 ], [ 0.6666666865348816, 0.3333333432674408, 0.0634283721446991 ], [ 0.6666666865348816, 0.3333333432674408, 0.0009260000078938901 ], [ 0.3333333432674408, 0.6666666865348816, 0.9585690498352051 ], [ 0.6666666865348816, 0.3333333432674408, 0.9167739152908325 ], [ 0.3333333432674408, 0.6666666865348816, 0.8744508624076843 ], [ 0.6666666865348816, 0.3333333432674408, 0.8332045674324036 ], [ 0.3333333432674408, 0.6666666865348816, 0.7907651662826538 ], [ 0.6666666865348816, 0.3333333432674408, 0.7500588297843933 ], [ 0.3333333432674408, 0.6666666865348816, 0.7077385783195496 ], [ 0.6666666865348816, 0.3333333432674408, 0.6666961312294006 ], [ 0.3333333432674408, 0.6666666865348816, 0.624258816242218 ], [ 0.6666666865348816, 0.3333333432674408, 0.5834209322929382 ], [ 0.3333333432674408, 0.6666666865348816, 0.5410932302474976 ], [ 0, 0, 0.500025749206543 ], [ 0.3333333432674408, 0.6666666865348816, 0.4575501084327698 ], [ 0, 0, 0.416788250207901 ], [ 0.3333333432674408, 0.6666666865348816, 0.3745570480823517 ], [ 0.6666666865348816, 0.3333333432674408, 0.3334643840789795 ], [ 0.3333333432674408, 0.6666666865348816, 0.2910953462123871 ], [ 0.6666666865348816, 0.3333333432674408, 0.2505386471748352 ], [ 0.3333333432674408, 0.6666666865348816, 0.20810192823410034 ], [ 0, 0, 0.167749285697937 ], [ 0.3333333432674408, 0.6666666865348816, 0.12528763711452484 ], [ 0, 0, 0.08462177962064743 ], [ 0.3333333432674408, 0.6666666865348816, 0.042237788438797 ] ]
{ "a": 4.629981994628906, "b": 4.629981994628906, "c": 87.85810852050781, "alpha": 90, "beta": 90, "gamma": 120 }
156
PbI2
general_inorganic
false
null
2.282
0.000802
-0.921065
false
[ "halide" ]
null
mp-1215293
[ "Mn", "Zr" ]
[ 40, 40, 40, 25, 25, 25, 25, 25, 25, 25, 25, 25 ]
12
2
[ [ 0, 0, 0.5534530282020569 ], [ 0, 0, 0.935280978679657 ], [ 0.3333333432674408, 0.6666666865348816, 0.07378300279378891 ], [ 0.6666666865348816, 0.3333333432674408, 0.5010420083999634 ], [ 0.6666666865348816, 0.3333333432674408, 0.0032949999440461397 ], [ 0.3256010115146637, 0.16280050575733185, 0.25800400972366333 ], [ 0.8371995091438293, 0.16280050575733185, 0.25800400972366333 ], [ 0.8371995091438293, 0.6743990182876587, 0.25800400972366333 ], [ 0.010390999726951122, 0.5051954984664917, 0.7429670095443726 ], [ 0.4948045015335083, 0.5051954984664917, 0.7429670095443726 ], [ 0.4948045015335083, 0.9896090030670166, 0.7429670095443726 ], [ 0.3333333432674408, 0.6666666865348816, 0.4302839934825897 ] ]
{ "a": 4.87040901184082, "b": 4.87040901184082, "c": 7.989349842071533, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZrMn3
hard_negative
false
null
0
0.087385
-0.053176
true
[ "metallic" ]
null
mp-1216967
[ "N", "W" ]
[ 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 74, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7 ]
26
2
[ [ 0, 0, 0.2407120019197464 ], [ 0, 0, 0.5715810060501099 ], [ 0, 0, 0.9035260081291199 ], [ 0.6666666865348816, 0.3333333432674408, 0.09096000343561172 ], [ 0.6666666865348816, 0.3333333432674408, 0.4269999861717224 ], [ 0.6666666865348816, 0.3333333432674408, 0.7578610181808472 ], [ 0.6666666865348816, 0.3333333432674408, 0.49422401189804077 ], [ 0.6666666865348816, 0.3333333432674408, 0.8257200121879578 ], [ 0.6666666865348816, 0.3333333432674408, 0.023291999474167824 ], [ 0.6666666865348816, 0.3333333432674408, 0.3608660101890564 ], [ 0.6666666865348816, 0.3333333432674408, 0.6906179785728455 ], [ 0, 0, 0.3080979883670807 ], [ 0, 0, 0.6382579803466797 ], [ 0, 0, 0.9698420166969299 ], [ 0, 0, 0.1172259971499443 ], [ 0, 0, 0.4597899913787842 ], [ 0, 0, 0.7911859750747681 ], [ 0.6666666865348816, 0.3333333432674408, 0.21449699997901917 ], [ 0.6666666865348816, 0.3333333432674408, 0.5423039793968201 ], [ 0.6666666865348816, 0.3333333432674408, 0.8742830157279968 ], [ 0.6666666865348816, 0.3333333432674408, 0.27592599391937256 ], [ 0.6666666865348816, 0.3333333432674408, 0.6041370034217834 ], [ 0.6666666865348816, 0.3333333432674408, 0.9366940259933472 ], [ 0, 0, 0.05549800023436546 ], [ 0, 0, 0.394120991230011 ], [ 0, 0, 0.7251129746437073 ] ]
{ "a": 2.886561632156372, "b": 2.886561632156372, "c": 42.99285888671875, "alpha": 90, "beta": 90, "gamma": 120 }
156
W7N6
hard_negative
false
null
0
0.145784
-0.282912
true
[ "metallic" ]
null
mp-1218093
[ "Co", "Ta" ]
[ 73, 73, 73, 27, 27, 27, 27, 27, 27, 27, 27, 27 ]
12
2
[ [ 0, 0, 0.45312899351119995 ], [ 0, 0, 0.06999800354242325 ], [ 0.3333333432674408, 0.6666666865348816, 0.906059980392456 ], [ 0.6666666865348816, 0.3333333432674408, 0.5009099841117859 ], [ 0.6666666865348816, 0.3333333432674408, 0.004984000232070684 ], [ 0.8351079821586609, 0.6702160239219666, 0.7502239942550659 ], [ 0.8351079821586609, 0.16489200294017792, 0.7502239942550659 ], [ 0.32978400588035583, 0.16489200294017792, 0.7502239942550659 ], [ 0.49570849537849426, 0.9914169907569885, 0.25172001123428345 ], [ 0.49570849537849426, 0.5042914748191833, 0.25172001123428345 ], [ 0.008582999929785728, 0.5042914748191833, 0.25172001123428345 ], [ 0.3333333432674408, 0.6666666865348816, 0.5591819882392883 ] ]
{ "a": 4.699100017547607, "b": 4.699100017547607, "c": 7.665768146514893, "alpha": 90, "beta": 90, "gamma": 120 }
156
TaCo3
hard_negative
false
null
0
0.106432
-0.133735
true
[ "metallic" ]
null
mp-1220475
[ "S", "Nb" ]
[ 41, 41, 41, 41, 41, 41, 41, 16, 16, 16, 16, 16, 16, 16, 16 ]
15
2
[ [ 0.14630499482154846, 0.2926099896430969, 0.5001829862594604 ], [ 0.14630499482154846, 0.8536949753761292, 0.5001829862594604 ], [ 0.7073900103569031, 0.8536949753761292, 0.5001829862594604 ], [ 0.18723799288272858, 0.37447598576545715, 0.002684999955818057 ], [ 0.18723799288272858, 0.8127620220184326, 0.002684999955818057 ], [ 0.6255239844322205, 0.8127620220184326, 0.002684999955818057 ], [ 0.6666666865348816, 0.3333333432674408, 0.5047370195388794 ], [ 0, 0, 0.21883100271224976 ], [ 0.3333333432674408, 0.6666666865348816, 0.7199310064315796 ], [ 0.5055019855499268, 0.49449801445007324, 0.25264298915863037 ], [ 0.9889960289001465, 0.49449801445007324, 0.25264298915863037 ], [ 0.5055019855499268, 0.011003999970853329, 0.25264298915863037 ], [ 0.8302469849586487, 0.16975300014019012, 0.7632269859313965 ], [ 0.33950600028038025, 0.16975300014019012, 0.7632269859313965 ], [ 0.8302469849586487, 0.6604940295219421, 0.7632269859313965 ] ]
{ "a": 6.737753868103027, "b": 6.737753868103027, "c": 6.46268892288208, "alpha": 90, "beta": 90, "gamma": 120 }
156
Nb7S8
hard_negative
false
null
0
0.069394
-1.227522
true
[ "sulfide", "metallic" ]
null
mp-1220681
[ "Se", "Nb" ]
[ 41, 41, 34, 34, 34 ]
5
2
[ [ 0, 0, 0.4961625039577484 ], [ 0, 0, 0.751783549785614 ], [ 0.6666666865348816, 0.3333333432674408, 0.6276822090148926 ], [ 0.3333333432674408, 0.6666666865348816, 0.37446829676628113 ], [ 0.6666666865348816, 0.3333333432674408, 0.8749034404754639 ] ]
{ "a": 3.4613547325134277, "b": 3.4613547325134277, "c": 13.66157341003418, "alpha": 90, "beta": 90, "gamma": 120 }
156
Nb2Se3
hard_negative
false
null
0
0.11302
-0.896609
true
[ "metallic" ]
null
mp-1224450
[ "In", "Te" ]
[ 49, 49, 52, 52, 52 ]
5
2
[ [ 0, 0, 0.9687150120735168 ], [ 0.6666666865348816, 0.3333333432674408, 0.38118699193000793 ], [ 0, 0, 0.24886099994182587 ], [ 0.6666666865348816, 0.3333333432674408, 0.6346240043640137 ], [ 0.3333333432674408, 0.6666666865348816, 0.8499460220336914 ] ]
{ "a": 4.566798686981201, "b": 4.566798686981201, "c": 10.641324996948242, "alpha": 90, "beta": 90, "gamma": 120 }
156
In2Te3
hard_negative
false
null
0
0.213348
-0.233252
true
[ "metallic" ]
null
mp-1224879
[ "S", "Ga" ]
[ 31, 31, 31, 31, 16, 16, 16, 16, 16, 16 ]
10
2
[ [ 0, 0, 0.17266100645065308 ], [ 0, 0, 0.4934470057487488 ], [ 0, 0, 0.8202430009841919 ], [ 0.3333333432674408, 0.6666666865348816, 0.002211000071838498 ], [ 0, 0, 0.042445000261068344 ], [ 0, 0, 0.3766460120677948 ], [ 0, 0, 0.7115910053253174 ], [ 0.3333333432674408, 0.6666666865348816, 0.2074660062789917 ], [ 0.3333333432674408, 0.6666666865348816, 0.5438510179519653 ], [ 0.3333333432674408, 0.6666666865348816, 0.8794389963150024 ] ]
{ "a": 3.8765552043914795, "b": 3.8765552043914795, "c": 19.118350982666016, "alpha": 90, "beta": 90, "gamma": 120 }
156
Ga2S3
hard_negative
false
null
0
0.48475
-0.312764
true
[ "sulfide", "metallic" ]
null
mp-1226978
[ "Cd", "Au" ]
[ 48, 48, 48, 79, 79, 79, 79, 79, 79, 79, 79 ]
11
2
[ [ 0, 0, 0.7084029912948608 ], [ 0, 0, 0.5416250228881836 ], [ 0, 0, 0.37431201338768005 ], [ 0, 0, 0.20792099833488464 ], [ 0, 0, 0.042431000620126724 ], [ 0.6666666865348816, 0.3333333432674408, 0.9590650200843811 ], [ 0.6666666865348816, 0.3333333432674408, 0.7924240231513977 ], [ 0.6666666865348816, 0.3333333432674408, 0.6247419714927673 ], [ 0.6666666865348816, 0.3333333432674408, 0.45819398760795593 ], [ 0.6666666865348816, 0.3333333432674408, 0.2910430133342743 ], [ 0.6666666865348816, 0.3333333432674408, 0.12483800202608109 ] ]
{ "a": 3.019090414047241, "b": 3.019090414047241, "c": 28.5427303314209, "alpha": 90, "beta": 90, "gamma": 120 }
156
Cd3Au8
hard_negative
false
null
0
0.162706
0.003604
true
[ "metallic" ]
null
mp-1227597
[ "Be", "Ir" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 77, 77, 77, 77, 77, 77, 77 ]
53
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.12504899501800537 ], [ 0.3333333432674408, 0.6666666865348816, 0.4583269953727722 ], [ 0.3333333432674408, 0.6666666865348816, 0.7916359901428223 ], [ 0.3333333432674408, 0.6666666865348816, 0.20798000693321228 ], [ 0.3333333432674408, 0.6666666865348816, 0.5413470268249512 ], [ 0.3333333432674408, 0.6666666865348816, 0.8755879998207092 ], [ 0.6666666865348816, 0.3333333432674408, 0.11407600343227386 ], [ 0.6666666865348816, 0.3333333432674408, 0.4474940001964569 ], [ 0.6666666865348816, 0.3333333432674408, 0.7813929915428162 ], [ 0.6666666865348816, 0.3333333432674408, 0.21902500092983246 ], [ 0.6666666865348816, 0.3333333432674408, 0.5521439909934998 ], [ 0.6666666865348816, 0.3333333432674408, 0.8859549760818481 ], [ 0.002744999947026372, 0.5013725161552429, 0.061117999255657196 ], [ 0.0009640000062063336, 0.5004820227622986, 0.393887996673584 ], [ 0.0058200000785291195, 0.5029100179672241, 0.7297109961509705 ], [ 0.49862751364707947, 0.9972550272941589, 0.061117999255657196 ], [ 0.4995180070400238, 0.9990360140800476, 0.393887996673584 ], [ 0.49709001183509827, 0.9941800236701965, 0.7297109961509705 ], [ 0.49862751364707947, 0.5013725161552429, 0.061117999255657196 ], [ 0.4995180070400238, 0.5004820227622986, 0.393887996673584 ], [ 0.49709001183509827, 0.5029100179672241, 0.7297109961509705 ], [ 0.001133000012487173, 0.5005664825439453, 0.27277401089668274 ], [ 0.005338999908417463, 0.5026695132255554, 0.603721022605896 ], [ 0.0029239999130368233, 0.5014619827270508, 0.9389579892158508 ], [ 0.4994334876537323, 0.9988669753074646, 0.27277401089668274 ], [ 0.4973304867744446, 0.9946609735488892, 0.603721022605896 ], [ 0.49853798747062683, 0.9970759749412537, 0.9389579892158508 ], [ 0.4994334876537323, 0.5005664825439453, 0.27277401089668274 ], [ 0.4973304867744446, 0.5026695132255554, 0.603721022605896 ], [ 0.49853798747062683, 0.5014619827270508, 0.9389579892158508 ], [ 0, 0, 0.03285500034689903 ], [ 0, 0, 0.36528098583221436 ], [ 0, 0, 0.6985290050506592 ], [ 0, 0, 0.30134299397468567 ], [ 0, 0, 0.6348680257797241 ], [ 0, 0, 0.9668809771537781 ], [ 0.32675498723983765, 0.16337749361991882, 0.16661199927330017 ], [ 0.3267019987106323, 0.16335099935531616, 0.4999760091304779 ], [ 0.3268119990825653, 0.16340599954128265, 0.8333629965782166 ], [ 0.8366224765777588, 0.6732450127601624, 0.16661199927330017 ], [ 0.8366490006446838, 0.6732980012893677, 0.4999760091304779 ], [ 0.8365939855575562, 0.6731879711151123, 0.8333629965782166 ], [ 0.8366224765777588, 0.16337749361991882, 0.16661199927330017 ], [ 0.8366490006446838, 0.16335099935531616, 0.4999760091304779 ], [ 0.8365939855575562, 0.16340599954128265, 0.8333629965782166 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333039879798889 ], [ 0, 0, 0.1034109964966774 ], [ 0, 0, 0.43623998761177063 ], [ 0, 0, 0.7702159881591797 ], [ 0, 0, 0.2305150032043457 ], [ 0, 0, 0.5630679726600647 ], [ 0, 0, 0.8964130282402039 ], [ 0.3333333432674408, 0.6666666865348816, 0.6666979789733887 ] ]
{ "a": 4.176847457885742, "b": 4.176847457885742, "c": 33.0241813659668, "alpha": 90, "beta": 90, "gamma": 120 }
156
Be46Ir7
hard_negative
false
null
0
0.038381
-0.205399
true
[ "metallic" ]
null
mp-1227622
[ "Be", "Ru" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 44, 44, 44, 44, 44, 44, 44 ]
53
2
[ [ 0.6666666865348816, 0.3333333432674408, 0.8756740093231201 ], [ 0.6666666865348816, 0.3333333432674408, 0.5413150191307068 ], [ 0.6666666865348816, 0.3333333432674408, 0.20725500583648682 ], [ 0.6666666865348816, 0.3333333432674408, 0.79100102186203 ], [ 0.6666666865348816, 0.3333333432674408, 0.4592919945716858 ], [ 0.6666666865348816, 0.3333333432674408, 0.1253110021352768 ], [ 0.3333333432674408, 0.6666666865348816, 0.8855519890785217 ], [ 0.3333333432674408, 0.6666666865348816, 0.5521519780158997 ], [ 0.3333333432674408, 0.6666666865348816, 0.21886299550533295 ], [ 0.3333333432674408, 0.6666666865348816, 0.7813299894332886 ], [ 0.3333333432674408, 0.6666666865348816, 0.44788798689842224 ], [ 0.3333333432674408, 0.6666666865348816, 0.11425500363111496 ], [ 0.5032489895820618, 0.49675101041793823, 0.9382439851760864 ], [ 0.5000200271606445, 0.49998000264167786, 0.6056100130081177 ], [ 0.5041689872741699, 0.4958310127258301, 0.27009400725364685 ], [ 0.5032489895820618, 0.006498000118881464, 0.9382439851760864 ], [ 0.5000200271606445, 0.000039999998989515007, 0.6056100130081177 ], [ 0.5041689872741699, 0.008337999694049358, 0.27009400725364685 ], [ 0.9935020208358765, 0.49675101041793823, 0.9382439851760864 ], [ 0.9999600052833557, 0.49998000264167786, 0.6056100130081177 ], [ 0.9916620254516602, 0.4958310127258301, 0.27009400725364685 ], [ 0.5001929998397827, 0.4998070001602173, 0.7275469899177551 ], [ 0.5043309926986694, 0.49566900730133057, 0.39665600657463074 ], [ 0.5030230283737183, 0.4969770014286041, 0.06181899830698967 ], [ 0.5001929998397827, 0.0003859999997075647, 0.7275469899177551 ], [ 0.5043309926986694, 0.008662000298500061, 0.39665600657463074 ], [ 0.5030230283737183, 0.006045999936759472, 0.06181899830698967 ], [ 0.9996140003204346, 0.4998070001602173, 0.7275469899177551 ], [ 0.9913380146026611, 0.49566900730133057, 0.39665600657463074 ], [ 0.9939540028572083, 0.4969770014286041, 0.06181899830698967 ], [ 0, 0, 0.9675149917602539 ], [ 0, 0, 0.634431004524231 ], [ 0, 0, 0.302372008562088 ], [ 0, 0, 0.6992589831352234 ], [ 0, 0, 0.3640330135822296 ], [ 0, 0, 0.03238600119948387 ], [ 0.1628500074148178, 0.837149977684021, 0.8338059782981873 ], [ 0.16311399638652802, 0.8368859887123108, 0.49980801343917847 ], [ 0.1631460040807724, 0.8368539810180664, 0.16644500195980072 ], [ 0.1628500074148178, 0.3257000148296356, 0.8338059782981873 ], [ 0.16311399638652802, 0.32622799277305603, 0.49980801343917847 ], [ 0.1631460040807724, 0.3262920081615448, 0.16644500195980072 ], [ 0.6743000149726868, 0.837149977684021, 0.8338059782981873 ], [ 0.6737719774246216, 0.8368859887123108, 0.49980801343917847 ], [ 0.6737080216407776, 0.8368539810180664, 0.16644500195980072 ], [ 0.3333333432674408, 0.6666666865348816, 0.6667190194129944 ], [ 0, 0, 0.8990899920463562 ], [ 0, 0, 0.56455397605896 ], [ 0, 0, 0.23114599287509918 ], [ 0, 0, 0.7695289850234985 ], [ 0, 0, 0.43489301204681396 ], [ 0, 0, 0.10088299959897995 ], [ 0.6666666865348816, 0.3333333432674408, 0.33321499824523926 ] ]
{ "a": 4.18019962310791, "b": 4.18019962310791, "c": 32.84404373168945, "alpha": 90, "beta": 90, "gamma": 120 }
156
Be46Ru7
hard_negative
false
null
0
0.150674
-0.094058
true
[ "metallic" ]
null
mp-1227672
[ "Be", "Rh" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 45, 45, 45, 45, 45, 45, 45 ]
53
2
[ [ 0, 0, 0.12521399557590485 ], [ 0, 0, 0.45856600999832153 ], [ 0, 0, 0.7919759750366211 ], [ 0, 0, 0.20782199501991272 ], [ 0, 0, 0.5411329865455627 ], [ 0, 0, 0.8751850128173828 ], [ 0.6666666865348816, 0.3333333432674408, 0.11380600184202194 ], [ 0.6666666865348816, 0.3333333432674408, 0.4474309980869293 ], [ 0.6666666865348816, 0.3333333432674408, 0.7811409831047058 ], [ 0.6666666865348816, 0.3333333432674408, 0.21904300153255463 ], [ 0.6666666865348816, 0.3333333432674408, 0.5525140166282654 ], [ 0.6666666865348816, 0.3333333432674408, 0.8862090110778809 ], [ 0.8350343108177185, 0.1649656593799591, 0.060568999499082565 ], [ 0.8336133360862732, 0.1663866639137268, 0.39368000626564026 ], [ 0.836081326007843, 0.16391867399215698, 0.7293509840965271 ], [ 0.3299313187599182, 0.1649656593799591, 0.060568999499082565 ], [ 0.3327733278274536, 0.1663866639137268, 0.39368000626564026 ], [ 0.32783734798431396, 0.16391867399215698, 0.7293509840965271 ], [ 0.8350343108177185, 0.6700686812400818, 0.060568999499082565 ], [ 0.8336133360862732, 0.6672266721725464, 0.39368000626564026 ], [ 0.836081326007843, 0.672162652015686, 0.7293509840965271 ], [ 0.8338213562965393, 0.16617867350578308, 0.27300798892974854 ], [ 0.8351083397865295, 0.16489166021347046, 0.6040419936180115 ], [ 0.834967315196991, 0.16503266990184784, 0.9394710063934326 ], [ 0.33235734701156616, 0.16617867350578308, 0.27300798892974854 ], [ 0.3297833204269409, 0.16489166021347046, 0.6040419936180115 ], [ 0.3300653398036957, 0.16503266990184784, 0.9394710063934326 ], [ 0.8338213562965393, 0.6676426529884338, 0.27300798892974854 ], [ 0.8351083397865295, 0.6702166795730591, 0.6040419936180115 ], [ 0.834967315196991, 0.6699346899986267, 0.9394710063934326 ], [ 0.3333333432674408, 0.6666666865348816, 0.033034998923540115 ], [ 0.3333333432674408, 0.6666666865348816, 0.3654389977455139 ], [ 0.3333333432674408, 0.6666666865348816, 0.6991580128669739 ], [ 0.3333333432674408, 0.6666666865348816, 0.30119600892066956 ], [ 0.3333333432674408, 0.6666666865348816, 0.634302020072937 ], [ 0.3333333432674408, 0.6666666865348816, 0.9666609764099121 ], [ 0.4969843327999115, 0.5030156373977661, 0.16656099259853363 ], [ 0.49715033173561096, 0.5028496384620667, 0.4999749958515167 ], [ 0.497163325548172, 0.5028366446495056, 0.8333839774131775 ], [ 0.006031333468854427, 0.5030156373977661, 0.16656099259853363 ], [ 0.005699333269149065, 0.5028496384620667, 0.4999749958515167 ], [ 0.005673333536833525, 0.5028366446495056, 0.8333839774131775 ], [ 0.4969843327999115, 0.993968665599823, 0.16656099259853363 ], [ 0.49715033173561096, 0.9943006634712219, 0.4999749958515167 ], [ 0.497163325548172, 0.994326651096344, 0.8333839774131775 ], [ 0.6666666865348816, 0.3333333432674408, 0.33330801129341125 ], [ 0.3333333432674408, 0.6666666865348816, 0.10321199893951416 ], [ 0.3333333432674408, 0.6666666865348816, 0.4362669885158539 ], [ 0.3333333432674408, 0.6666666865348816, 0.7704430222511292 ], [ 0.3333333432674408, 0.6666666865348816, 0.23031799495220184 ], [ 0.3333333432674408, 0.6666666865348816, 0.5629500150680542 ], [ 0.3333333432674408, 0.6666666865348816, 0.8966919779777527 ], [ 0, 0, 0.6668509840965271 ] ]
{ "a": 4.1766581535339355, "b": 4.1766581535339355, "c": 32.99751281738281, "alpha": 90, "beta": 90, "gamma": 120 }
156
Be46Rh7
hard_negative
false
null
0
0.063322
-0.170261
true
[ "metallic" ]
null
mp-1227691
[ "Be", "Os" ]
[ 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 76, 76, 76, 76, 76, 76, 76 ]
53
2
[ [ 0, 0, 0.12359499931335449 ], [ 0, 0, 0.45794999599456787 ], [ 0, 0, 0.7923780083656311 ], [ 0, 0, 0.20995600521564484 ], [ 0, 0, 0.5407199859619141 ], [ 0, 0, 0.8751739859580994 ], [ 0.6666666865348816, 0.3333333432674408, 0.11489199846982956 ], [ 0.6666666865348816, 0.3333333432674408, 0.4478049874305725 ], [ 0.6666666865348816, 0.3333333432674408, 0.7816029787063599 ], [ 0.6666666865348816, 0.3333333432674408, 0.2187570035457611 ], [ 0.6666666865348816, 0.3333333432674408, 0.5516359806060791 ], [ 0.6666666865348816, 0.3333333432674408, 0.8853729963302612 ], [ 0.8336953520774841, 0.16630466282367706, 0.06122500076889992 ], [ 0.8368813395500183, 0.1631186604499817, 0.3958570063114166 ], [ 0.8382983207702637, 0.16170166432857513, 0.7305579781532288 ], [ 0.3326093256473541, 0.16630466282367706, 0.06122500076889992 ], [ 0.3262373208999634, 0.1631186604499817, 0.3958570063114166 ], [ 0.32340332865715027, 0.16170166432857513, 0.7305579781532288 ], [ 0.8336953520774841, 0.6673906445503235, 0.06122500076889992 ], [ 0.8368813395500183, 0.6737626791000366, 0.3958570063114166 ], [ 0.8382983207702637, 0.6765966415405273, 0.7305579781532288 ], [ 0.8372233510017395, 0.1627766638994217, 0.27092498540878296 ], [ 0.8381263613700867, 0.16187366843223572, 0.6027820110321045 ], [ 0.8335273265838623, 0.1664726734161377, 0.9386240243911743 ], [ 0.3255533277988434, 0.1627766638994217, 0.27092498540878296 ], [ 0.32374733686447144, 0.16187366843223572, 0.6027820110321045 ], [ 0.3329453468322754, 0.1664726734161377, 0.9386240243911743 ], [ 0.8372233510017395, 0.6744466423988342, 0.27092498540878296 ], [ 0.8381263613700867, 0.6762526631355286, 0.6027820110321045 ], [ 0.8335273265838623, 0.6670546531677246, 0.9386240243911743 ], [ 0.3333333432674408, 0.6666666865348816, 0.032492998987436295 ], [ 0.3333333432674408, 0.6666666865348816, 0.3652139902114868 ], [ 0.3333333432674408, 0.6666666865348816, 0.6971629858016968 ], [ 0.3333333432674408, 0.6666666865348816, 0.301160991191864 ], [ 0.3333333432674408, 0.6666666865348816, 0.6358919739723206 ], [ 0.3333333432674408, 0.6666666865348816, 0.9680950045585632 ], [ 0.4952583312988281, 0.5047416687011719, 0.1672859936952591 ], [ 0.4955553412437439, 0.5044446587562561, 0.4994719922542572 ], [ 0.4954793453216553, 0.5045206546783447, 0.8333160281181335 ], [ 0.009483333677053452, 0.5047416687011719, 0.1672859936952591 ], [ 0.008889333344995975, 0.5044446587562561, 0.4994719922542572 ], [ 0.009041333571076393, 0.5045206546783447, 0.8333160281181335 ], [ 0.4952583312988281, 0.9905166625976562, 0.1672859936952591 ], [ 0.4955553412437439, 0.9911106824874878, 0.4994719922542572 ], [ 0.4954793453216553, 0.9909586906433105, 0.8333160281181335 ], [ 0.6666666865348816, 0.3333333432674408, 0.00010199999815085903 ], [ 0.3333333432674408, 0.6666666865348816, 0.10316699743270874 ], [ 0.3333333432674408, 0.6666666865348816, 0.43387699127197266 ], [ 0.3333333432674408, 0.6666666865348816, 0.7687860131263733 ], [ 0.3333333432674408, 0.6666666865348816, 0.2324180006980896 ], [ 0.3333333432674408, 0.6666666865348816, 0.5639330148696899 ], [ 0.3333333432674408, 0.6666666865348816, 0.8979510068893433 ], [ 0, 0, 0.6664459705352783 ] ]
{ "a": 4.190971851348877, "b": 4.190971851348877, "c": 32.8457145690918, "alpha": 90, "beta": 90, "gamma": 120 }
156
Be46Os7
hard_negative
false
null
0
0.166461
-0.073484
true
[ "metallic" ]
null
mp-1228684
[ "B", "Pt" ]
[ 5, 5, 78, 78, 78 ]
5
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.33275100588798523 ], [ 0.3333333432674408, 0.6666666865348816, 0.720333993434906 ], [ 0.6666666865348816, 0.3333333432674408, 0.8613119721412659 ], [ 0, 0, 0.17433300614356995 ], [ 0, 0, 0.5362690091133118 ] ]
{ "a": 3.1654365062713623, "b": 3.1654365062713623, "c": 7.367966175079346, "alpha": 90, "beta": 90, "gamma": 120 }
156
B2Pt3
hard_negative
false
null
0
0.058686
-0.126046
true
[ "metallic" ]
null
mp-1232344
[ "S", "Re" ]
[ 75, 16, 16 ]
3
2
[ [ 0, 0, 0.2327450066804886 ], [ 0, 0, 0.5475170016288757 ], [ 0.6666666865348816, 0.3333333432674408, 0.016668999567627907 ] ]
{ "a": 2.917696237564087, "b": 2.917696237564087, "c": 7.405113220214844, "alpha": 90, "beta": 90, "gamma": 120 }
156
ReS2
hard_negative
false
null
0
0.621667
-0.280516
true
[ "sulfide", "metallic" ]
null
mp-1355579
[ "O", "Fe" ]
[ 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 26, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.3239719867706299, 0.16198599338531494, 0.16743700206279755 ], [ 0.8380140066146851, 0.6760280132293701, 0.16743700206279755 ], [ 0.9897940158843994, 0.4948970079421997, 0.4993390142917633 ], [ 0.8380140066146851, 0.16198599338531494, 0.16743700206279755 ], [ 0.5051029920578003, 0.010205999948084354, 0.4993390142917633 ], [ 0.3333333432674408, 0.6666666865348816, 0.6662260293960571 ], [ 0.3333333432674408, 0.6666666865348816, 0.2822520136833191 ], [ 0.6685760021209717, 0.8342880010604858, 0.8345410227775574 ], [ 0.5051029920578003, 0.4948970079421997, 0.4993390142917633 ], [ 0.16571199893951416, 0.3314239978790283, 0.8345410227775574 ], [ 0.16571199893951416, 0.8342880010604858, 0.8345410227775574 ], [ 0.6666666865348816, 0.3333333432674408, 0.9552249908447266 ], [ 0.7016109824180603, 0.8508055210113525, 0.09985700249671936 ], [ 0, 0, 0.24473799765110016 ], [ 0.14919449388980865, 0.2983889877796173, 0.09985700249671936 ], [ 0.14919449388980865, 0.8508055210113525, 0.09985700249671936 ], [ 0.3590730130672455, 0.17953650653362274, 0.4375610053539276 ], [ 0.5080779790878296, 0.491921991109848, 0.23722200095653534 ], [ 0.6666666865348816, 0.3333333432674408, 0.5766749978065491 ], [ 0.5080779790878296, 0.016155999153852463, 0.23722200095653534 ], [ 0.6666666865348816, 0.3333333432674408, 0.08973299711942673 ], [ 0.8204634785652161, 0.6409270167350769, 0.4375610053539276 ], [ 0.8204634785652161, 0.17953650653362274, 0.4375610053539276 ], [ 0.983843982219696, 0.491921991109848, 0.23722200095653534 ], [ 0.046785999089479446, 0.5233929753303528, 0.7468960285186768 ], [ 0.19158899784088135, 0.8084110021591187, 0.5765219926834106 ], [ 0.19158899784088135, 0.3831779956817627, 0.5765219926834106 ], [ 0.3333333432674408, 0.6666666865348816, 0.9027289748191833 ], [ 0.3333333432674408, 0.6666666865348816, 0.4182629883289337 ], [ 0.47660699486732483, 0.9532139897346497, 0.7468960285186768 ], [ 0.47660699486732483, 0.5233929753303528, 0.7468960285186768 ], [ 0.6168220043182373, 0.8084110021591187, 0.5765219926834106 ], [ 0.8336979746818542, 0.16630199551582336, 0.9032710194587708 ], [ 0.8336979746818542, 0.6673960089683533, 0.9032710194587708 ], [ 0, 0, 0.7669450044631958 ], [ 0.33260399103164673, 0.16630199551582336, 0.9032710194587708 ] ]
{ "a": 5.959892272949219, "b": 5.959892272949219, "c": 14.363184928894043, "alpha": 90, "beta": 90, "gamma": 120 }
156
FeO2
hard_negative
false
null
0
0.279947
-1.142629
true
[ "oxide", "metallic" ]
null
mp-1356217
[ "O", "Sn" ]
[ 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 50, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.8245329856872559, 0.17546699941158295, 0.8256130218505859 ], [ 0.8245329856872559, 0.6490659713745117, 0.8256130218505859 ], [ 0.15834300220012665, 0.8416569828987122, 0.5140219926834106 ], [ 0.3509339988231659, 0.17546699941158295, 0.8256130218505859 ], [ 0.15834300220012665, 0.3166860044002533, 0.5140219926834106 ], [ 0.3333333432674408, 0.6666666865348816, 0.34272500872612 ], [ 0.3333333432674408, 0.6666666865348816, 0.7434279918670654 ], [ 0.49690499901771545, 0.5030949711799622, 0.16147400438785553 ], [ 0.6833140254020691, 0.8416569828987122, 0.5140219926834106 ], [ 0.49690499901771545, 0.9938099980354309, 0.16147400438785553 ], [ 0.0061900001019239426, 0.5030949711799622, 0.16147400438785553 ], [ 0, 0, 0.04402700066566467 ], [ 0.5023319721221924, 0.49766799807548523, 0.8908529877662659 ], [ 0.6666666865348816, 0.3333333432674408, 0.7477800250053406 ], [ 0.5023319721221924, 0.0046640001237392426, 0.8908529877662659 ], [ 0.9953359961509705, 0.49766799807548523, 0.8908529877662659 ], [ 0.8416669964790344, 0.15833300352096558, 0.5808910131454468 ], [ 0.6956610083580017, 0.8478304743766785, 0.7545170187950134 ], [ 0, 0, 0.4323990046977997 ], [ 0.15216949582099915, 0.3043389916419983, 0.7545170187950134 ], [ 0, 0, 0.9053440093994141 ], [ 0.8416669964790344, 0.6833339929580688, 0.5808910131454468 ], [ 0.31666600704193115, 0.15833300352096558, 0.5808910131454468 ], [ 0.15216949582099915, 0.8478304743766785, 0.7545170187950134 ], [ 0.18941600620746613, 0.8105840086936951, 0.24185800552368164 ], [ 0.0505560003221035, 0.5252779722213745, 0.4329740107059479 ], [ 0.4747219979763031, 0.9494439959526062, 0.4329740107059479 ], [ 0.3333333432674408, 0.6666666865348816, 0.08596300333738327 ], [ 0.3333333432674408, 0.6666666865348816, 0.599452018737793 ], [ 0.18941600620746613, 0.37883201241493225, 0.24185800552368164 ], [ 0.6211680173873901, 0.8105840086936951, 0.24185800552368164 ], [ 0.4747219979763031, 0.5252779722213745, 0.4329740107059479 ], [ 0.3389430046081543, 0.16947150230407715, 0.08783400058746338 ], [ 0.8305284976959229, 0.6610569953918457, 0.08783400058746338 ], [ 0.6666666865348816, 0.3333333432674408, 0.2222059965133667 ], [ 0.8305284976959229, 0.16947150230407715, 0.08783400058746338 ] ]
{ "a": 6.5072455406188965, "b": 6.5072455406188965, "c": 14.609582901000977, "alpha": 90, "beta": 90, "gamma": 120 }
156
SnO2
hard_negative
false
null
0
0.298114
-1.809368
true
[ "oxide", "metallic" ]
null
mp-1356781
[ "O", "Co" ]
[ 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 27, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
[ [ 0.8389679789543152, 0.16103200614452362, 0.8333039879798889 ], [ 0.8389679789543152, 0.6779360175132751, 0.8333039879798889 ], [ 0.5056650042533875, 0.49433499574661255, 0.49960198998451233 ], [ 0.32206401228904724, 0.16103200614452362, 0.8333039879798889 ], [ 0.5056650042533875, 0.01133000012487173, 0.49960198998451233 ], [ 0.3333333432674408, 0.6666666865348816, 0.3366509974002838 ], [ 0.3333333432674408, 0.6666666865348816, 0.7114999890327454 ], [ 0.16769999265670776, 0.8323000073432922, 0.16943299770355225 ], [ 0.9886699914932251, 0.49433499574661255, 0.49960198998451233 ], [ 0.16769999265670776, 0.3353999853134155, 0.16943299770355225 ], [ 0.6646000146865845, 0.8323000073432922, 0.16943299770355225 ], [ 0.6666666865348816, 0.3333333432674408, 0.04312700033187866 ], [ 0.1487019956111908, 0.8512979745864868, 0.9010400176048279 ], [ 0, 0, 0.7611960172653198 ], [ 0.1487019956111908, 0.2974039912223816, 0.9010400176048279 ], [ 0.7025960087776184, 0.8512979745864868, 0.9010400176048279 ], [ 0.8191890120506287, 0.18081100285053253, 0.5654550194740295 ], [ 0.9937589764595032, 0.4968794882297516, 0.7618870139122009 ], [ 0.6666666865348816, 0.3333333432674408, 0.42913898825645447 ], [ 0.503120481967926, 0.0062409997917711735, 0.7618870139122009 ], [ 0.6666666865348816, 0.3333333432674408, 0.9069740176200867 ], [ 0.8191890120506287, 0.6383780241012573, 0.5654550194740295 ], [ 0.36162200570106506, 0.18081100285053253, 0.5654550194740295 ], [ 0.503120481967926, 0.4968794882297516, 0.7618870139122009 ], [ 0.4793680012226105, 0.5206320285797119, 0.24579299986362457 ], [ 0.6267169713973999, 0.8133584856987, 0.4216209948062897 ], [ 0.18664149940013885, 0.3732829988002777, 0.4216209948062897 ], [ 0.3333333432674408, 0.6666666865348816, 0.09958700090646744 ], [ 0.3333333432674408, 0.6666666865348816, 0.5748929977416992 ], [ 0.4793680012226105, 0.958736002445221, 0.24579299986362457 ], [ 0.04126400128006935, 0.5206320285797119, 0.24579299986362457 ], [ 0.18664149940013885, 0.8133584856987, 0.4216209948062897 ], [ 0.32324400544166565, 0.16162200272083282, 0.09833899885416031 ], [ 0.8383780121803284, 0.6767560243606567, 0.09833899885416031 ], [ 0, 0, 0.23582899570465088 ], [ 0.8383780121803284, 0.16162200272083282, 0.09833899885416031 ] ]
{ "a": 5.653066158294678, "b": 5.653066158294678, "c": 13.993839263916016, "alpha": 90, "beta": 90, "gamma": 120 }
156
CoO2
hard_negative
false
null
0
0.103942
-0.968491
true
[ "oxide", "metallic" ]
null
mp-1358572
[ "O", "Cr" ]
[ 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 24, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8 ]
36
2
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{ "a": 5.9449639320373535, "b": 5.9449639320373535, "c": 14.362117767333984, "alpha": 90, "beta": 90, "gamma": 120 }
156
CrO2
hard_negative
false
null
0
0.185105
-1.862596
true
[ "oxide", "metallic" ]
null
mp-553880
[ "S", "Zn" ]
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52
2
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{ "a": 3.8094499111175537, "b": 3.8094499111175537, "c": 80.9486083984375, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0298
0.000414
-0.962284
false
[ "sulfide" ]
null
mp-553916
[ "S", "Zn" ]
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48
2
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{ "a": 3.8076746463775635, "b": 3.8076746463775635, "c": 74.72250366210938, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0251
0.000253
-0.962445
false
[ "sulfide" ]
null
mp-554004
[ "S", "Zn" ]
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56
2
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{ "a": 3.8094584941864014, "b": 3.8094584941864014, "c": 87.24046325683594, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0279
0.001013
-0.961686
false
[ "sulfide" ]
null
mp-554986
[ "S", "Zn" ]
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68
2
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{ "a": 3.8532044887542725, "b": 3.8532044887542725, "c": 107.07230377197266, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0291
0.000997
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false
[ "sulfide" ]
null
mp-555666
[ "S", "Zn" ]
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64
2
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{ "a": 3.8071022033691406, "b": 3.8071022033691406, "c": 99.67937469482422, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
1.8581
0.000281
-0.962417
false
[ "sulfide" ]
null
mp-555773
[ "S", "Zn" ]
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36
2
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{ "a": 3.808004379272461, "b": 3.808004379272461, "c": 56.045108795166016, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0281
0.000382
-0.962316
false
[ "sulfide" ]
null
mp-555779
[ "S", "Zn" ]
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32
2
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{ "a": 3.8078954219818115, "b": 3.8078954219818115, "c": 49.818138122558594, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0195
0.000175
-0.962523
false
[ "sulfide" ]
null
mp-555782
[ "S", "Zn" ]
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40
2
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{ "a": 3.8068134784698486, "b": 3.8068134784698486, "c": 62.29478073120117, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
1.9917
0.000364
-0.962335
false
[ "sulfide" ]
null
mp-556000
[ "S", "Zn" ]
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44
2
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{ "a": 3.809741735458374, "b": 3.809741735458374, "c": 68.48836517333984, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0254
0.000611
-0.962088
false
[ "sulfide" ]
null
mp-556161
[ "S", "Zn" ]
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28
2
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{ "a": 3.807734251022339, "b": 3.807734251022339, "c": 43.598541259765625, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
1.4296
0.000564
-0.962134
false
[ "sulfide" ]
null
mp-556485
[ "S", "Zn" ]
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24
2
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{ "a": 3.833383083343506, "b": 3.833383083343506, "c": 38.92690658569336, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
hard_negative
false
null
0
0.210594
-0.752105
true
[ "sulfide", "metallic" ]
null
mp-557308
[ "S", "Zn" ]
[ 30, 30, 30, 30, 30, 30, 30, 30, 30, 30, 16, 16, 16, 16, 16, 16, 16, 16, 16, 16 ]
20
2
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{ "a": 3.808469295501709, "b": 3.808469295501709, "c": 31.13634490966797, "alpha": 90, "beta": 90, "gamma": 120 }
156
ZnS
general_inorganic
false
null
2.0245
0.000355
-0.962343
false
[ "sulfide" ]
null
mp-567178
[ "I", "Pb" ]
[ 82, 82, 82, 53, 53, 53, 53, 53, 53 ]
9
2
[ [ 0, 0, 0.6662849187850952 ], [ 0.3333333432674408, 0.6666666865348816, 0.3336050808429718 ], [ 0.3333333432674408, 0.6666666865348816, 0.00014925000141374767 ], [ 0.6666666865348816, 0.3333333432674408, 0.4181649684906006 ], [ 0.6666666865348816, 0.3333333432674408, 0.084687240421772 ], [ 0.3333333432674408, 0.6666666865348816, 0.5816128849983215 ], [ 0, 0, 0.9155287146568298 ], [ 0, 0, 0.24892200529575348 ], [ 0.6666666865348816, 0.3333333432674408, 0.7510439157485962 ] ]
{ "a": 4.626127243041992, "b": 4.626127243041992, "c": 21.977432250976562, "alpha": 90, "beta": 90, "gamma": 120 }
156
PbI2
general_inorganic
false
null
2.3872
0.000854
-0.921012
false
[ "halide" ]
null
mp-567199
[ "I", "Pb" ]
[ 82, 82, 82, 82, 82, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
15
2
[ [ 0, 0, 0.852728009223938 ], [ 0.3333333432674408, 0.6666666865348816, 0.45304396748542786 ], [ 0.3333333432674408, 0.6666666865348816, 0.6533294916152954 ], [ 0.3333333432674408, 0.6666666865348816, 0.253004789352417 ], [ 0.3333333432674408, 0.6666666865348816, 0.05298683047294617 ], [ 0.6666666865348816, 0.3333333432674408, 0.10380072891712189 ], [ 0.6666666865348816, 0.3333333432674408, 0.7039694786071777 ], [ 0, 0, 0.20210707187652588 ], [ 0.3333333432674408, 0.6666666865348816, 0.8019094467163086 ], [ 0.6666666865348816, 0.3333333432674408, 0.5038805603981018 ], [ 0, 0, 0.002134100068360567 ], [ 0.6666666865348816, 0.3333333432674408, 0.3037935495376587 ], [ 0.6666666865348816, 0.3333333432674408, 0.9035241603851318 ], [ 0, 0, 0.4021278917789459 ], [ 0, 0, 0.602656900882721 ] ]
{ "a": 4.627686977386475, "b": 4.627686977386475, "c": 36.673126220703125, "alpha": 90, "beta": 90, "gamma": 120 }
156
PbI2
general_inorganic
false
null
2.3538
0.000816
-0.921051
false
[ "halide" ]
null
mp-567246
[ "I", "Pb" ]
[ 82, 82, 82, 82, 82, 82, 82, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
21
2
[ [ 0.3333333432674408, 0.6666666865348816, 0.18074928224086761 ], [ 0.3333333432674408, 0.6666666865348816, 0.4667312204837799 ], [ 0, 0, 0.8947018384933472 ], [ 0.3333333432674408, 0.6666666865348816, 0.7515331506729126 ], [ 0.3333333432674408, 0.6666666865348816, 0.6089038848876953 ], [ 0.3333333432674408, 0.6666666865348816, 0.3240315318107605 ], [ 0.3333333432674408, 0.6666666865348816, 0.0382908396422863 ], [ 0.6666666865348816, 0.3333333432674408, 0.9314611554145813 ], [ 0, 0, 0.43024277687072754 ], [ 0.6666666865348816, 0.3333333432674408, 0.07492922246456146 ], [ 0.6666666865348816, 0.3333333432674408, 0.7880694270133972 ], [ 0, 0, 0.14418070018291473 ], [ 0.6666666865348816, 0.3333333432674408, 0.36057981848716736 ], [ 0.3333333432674408, 0.6666666865348816, 0.8579424023628235 ], [ 0, 0, 0.0016572599997743964 ], [ 0.6666666865348816, 0.3333333432674408, 0.64551842212677 ], [ 0, 0, 0.5723567605018616 ], [ 0, 0, 0.2874700427055359 ], [ 0.6666666865348816, 0.3333333432674408, 0.2172916978597641 ], [ 0.6666666865348816, 0.3333333432674408, 0.5032937526702881 ], [ 0, 0, 0.7150678038597107 ] ]
{ "a": 4.6291022300720215, "b": 4.6291022300720215, "c": 50.94172668457031, "alpha": 90, "beta": 90, "gamma": 120 }
156
PbI2
general_inorganic
false
null
2.4016
0.000865
-0.921002
false
[ "halide" ]
null
mp-568619
[ "C", "Si" ]
[ 14, 14, 14, 14, 14, 6, 6, 6, 6, 6 ]
10
2
[ [ 0, 0, 0.3997325003147125 ], [ 0, 0, 0.8000776767730713 ], [ 0.3333333432674408, 0.6666666865348816, 0.00008287999662570655 ], [ 0.6666666865348816, 0.3333333432674408, 0.1999090164899826 ], [ 0.3333333432674408, 0.6666666865348816, 0.5997816920280457 ], [ 0, 0, 0.9504439830780029 ], [ 0.6666666865348816, 0.3333333432674408, 0.3500215709209442 ], [ 0.3333333432674408, 0.6666666865348816, 0.15011149644851685 ], [ 0, 0, 0.5497273802757263 ], [ 0.3333333432674408, 0.6666666865348816, 0.7501117587089539 ] ]
{ "a": 3.076525926589966, "b": 3.076525926589966, "c": 12.583700180053711, "alpha": 90, "beta": 90, "gamma": 120 }
156
SiC
general_inorganic
false
null
1.751
0.001018
-0.304928
false
null
null
mp-568656
[ "C", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
20
2
[ [ 0, 0, 0.19989743828773499 ], [ 0, 0, 0.39993393421173096 ], [ 0.3333333432674408, 0.6666666865348816, 0.29992610216140747 ], [ 0, 0, 0.5999780297279358 ], [ 0.3333333432674408, 0.6666666865348816, 0.9999759197235107 ], [ 0.3333333432674408, 0.6666666865348816, 0.7000062465667725 ], [ 0.6666666865348816, 0.3333333432674408, 0.8998901844024658 ], [ 0, 0, 0.8000068664550781 ], [ 0.6666666865348816, 0.3333333432674408, 0.10002384334802628 ], [ 0.6666666865348816, 0.3333333432674408, 0.49997827410697937 ], [ 0.3333333432674408, 0.6666666865348816, 0.7752018570899963 ], [ 0.3333333432674408, 0.6666666865348816, 0.07521580159664154 ], [ 0, 0, 0.6749372482299805 ], [ 0, 0, 0.27487874031066895 ], [ 0.6666666865348816, 0.3333333432674408, 0.1750282645225525 ], [ 0.6666666865348816, 0.3333333432674408, 0.5751875638961792 ], [ 0, 0, 0.4748983383178711 ], [ 0.6666666865348816, 0.3333333432674408, 0.9748988151550293 ], [ 0.3333333432674408, 0.6666666865348816, 0.375137060880661 ], [ 0, 0, 0.875003457069397 ] ]
{ "a": 3.0763702392578125, "b": 3.0763702392578125, "c": 25.168720245361328, "alpha": 90, "beta": 90, "gamma": 120 }
156
SiC
general_inorganic
false
null
2.0052
0.000106
-0.30584
false
null
null
mp-568696
[ "C", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
28
2
[ [ 0, 0, 0.14284439384937286 ], [ 0.3333333432674408, 0.6666666865348816, 0.6427915096282959 ], [ 0.3333333432674408, 0.6666666865348816, 0.21421629190444946 ], [ 0.6666666865348816, 0.3333333432674408, 0.07145783305168152 ], [ 0, 0, 0.8571229577064514 ], [ 0, 0, 0.5714430809020996 ], [ 0.3333333432674408, 0.6666666865348816, 0.7857416868209839 ], [ 0.3333333432674408, 0.6666666865348816, 0.35716426372528076 ], [ 0.3333333432674408, 0.6666666865348816, 0.9999811053276062 ], [ 0, 0, 0.4285039007663727 ], [ 0.6666666865348816, 0.3333333432674408, 0.9284926056861877 ], [ 0.6666666865348816, 0.3333333432674408, 0.2856937348842621 ], [ 0.6666666865348816, 0.3333333432674408, 0.4999779462814331 ], [ 0.6666666865348816, 0.3333333432674408, 0.7142773866653442 ], [ 0, 0, 0.19643133878707886 ], [ 0.6666666865348816, 0.3333333432674408, 0.3394192159175873 ], [ 0, 0, 0.9107133150100708 ], [ 0.3333333432674408, 0.6666666865348816, 0.839313805103302 ], [ 0.3333333432674408, 0.6666666865348816, 0.41072148084640503 ], [ 0.6666666865348816, 0.3333333432674408, 0.5536968111991882 ], [ 0.3333333432674408, 0.6666666865348816, 0.267774760723114 ], [ 0.6666666865348816, 0.3333333432674408, 0.7680026292800903 ], [ 0.6666666865348816, 0.3333333432674408, 0.9820570349693298 ], [ 0.3333333432674408, 0.6666666865348816, 0.6963533163070679 ], [ 0.3333333432674408, 0.6666666865348816, 0.05370980128645897 ], [ 0, 0, 0.4820539355278015 ], [ 0, 0, 0.6250049471855164 ], [ 0.6666666865348816, 0.3333333432674408, 0.12503397464752197 ] ]
{ "a": 3.077044725418091, "b": 3.077044725418091, "c": 35.22248458862305, "alpha": 90, "beta": 90, "gamma": 120 }
156
SiC
general_inorganic
false
null
1.8139
0.000021
-0.305926
false
null
null
mp-568735
[ "C", "Si" ]
[ 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6 ]
36
2
[ [ 0, 0, 0.22221587598323822 ], [ 0.6666666865348816, 0.3333333432674408, 0.3333260416984558 ], [ 0.3333333432674408, 0.6666666865348816, 0.7222302556037903 ], [ 0.6666666865348816, 0.3333333432674408, 0.5555304288864136 ], [ 0, 0, 0.4444245994091034 ], [ 0.3333333432674408, 0.6666666865348816, 0.27776095271110535 ], [ 0, 0, 0.6666657328605652 ], [ 0.3333333432674408, 0.6666666865348816, 0.05551306903362274 ], [ 0.3333333432674408, 0.6666666865348816, 0.6110835075378418 ], [ 0.6666666865348816, 0.3333333432674408, 0.8888874053955078 ], [ 0, 0, 0.8333147168159485 ], [ 0.3333333432674408, 0.6666666865348816, 0.9443745017051697 ], [ 0.6666666865348816, 0.3333333432674408, 0.11108866333961487 ], [ 0, 0, 0.9999624490737915 ], [ 0.3333333432674408, 0.6666666865348816, 0.16664110124111176 ], [ 0.6666666865348816, 0.3333333432674408, 0.7777266502380371 ], [ 0.3333333432674408, 0.6666666865348816, 0.38886120915412903 ], [ 0.3333333432674408, 0.6666666865348816, 0.4999656081199646 ], [ 0.3333333432674408, 0.6666666865348816, 0.5416077971458435 ], [ 0.6666666865348816, 0.3333333432674408, 0.9305614829063416 ], [ 0, 0, 0.04174942895770073 ], [ 0.6666666865348816, 0.3333333432674408, 0.5973133444786072 ], [ 0, 0, 0.2639954686164856 ], [ 0.3333333432674408, 0.6666666865348816, 0.20828883349895477 ], [ 0.3333333432674408, 0.6666666865348816, 0.43050089478492737 ], [ 0, 0, 0.70845627784729 ], [ 0.6666666865348816, 0.3333333432674408, 0.15287506580352783 ], [ 0.3333333432674408, 0.6666666865348816, 0.9860453009605408 ], [ 0.3333333432674408, 0.6666666865348816, 0.7639100551605225 ], [ 0.3333333432674408, 0.6666666865348816, 0.09716250002384186 ], [ 0.3333333432674408, 0.6666666865348816, 0.3194034993648529 ], [ 0, 0, 0.48620137572288513 ], [ 0.6666666865348816, 0.3333333432674408, 0.8193995952606201 ], [ 0.3333333432674408, 0.6666666865348816, 0.6527425050735474 ], [ 0, 0, 0.8751147389411926 ], [ 0.6666666865348816, 0.3333333432674408, 0.3751000165939331 ] ]
{ "a": 3.076136350631714, "b": 3.076136350631714, "c": 45.30955123901367, "alpha": 90, "beta": 90, "gamma": 120 }
156
SiC
general_inorganic
false
null
1.998
0.000151
-0.305795
false
null
null
mp-569468
[ "Cd", "I" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
48
2
[ [ 0, 0, 0.7656430006027222 ], [ 0, 0, 0.14059600234031677 ], [ 0, 0, 0.015629999339580536 ], [ 0.3333333432674408, 0.6666666865348816, 0.3281170129776001 ], [ 0.3333333432674408, 0.6666666865348816, 0.7031620144844055 ], [ 0.3333333432674408, 0.6666666865348816, 0.5781239867210388 ], [ 0, 0, 0.26563799381256104 ], [ 0.3333333432674408, 0.6666666865348816, 0.45305201411247253 ], [ 0, 0, 0.6405929923057556 ], [ 0, 0, 0.8281360268592834 ], [ 0, 0, 0.39069101214408875 ], [ 0, 0, 0.5156329870223999 ], [ 0.3333333432674408, 0.6666666865348816, 0.2031719982624054 ], [ 0.3333333432674408, 0.6666666865348816, 0.07811299711465836 ], [ 0.3333333432674408, 0.6666666865348816, 0.8906340003013611 ], [ 0, 0, 0.9531090259552002 ], [ 0, 0, 0.8769829869270325 ], [ 0.6666666865348816, 0.3333333432674408, 0.029286999255418777 ], [ 0.6666666865348816, 0.3333333432674408, 0.2792989909648895 ], [ 0.6666666865348816, 0.3333333432674408, 0.5292919874191284 ], [ 0, 0, 0.18947599828243256 ], [ 0.3333333432674408, 0.6666666865348816, 0.3770360052585602 ], [ 0.3333333432674408, 0.6666666865348816, 0.9394630193710327 ], [ 0.6666666865348816, 0.3333333432674408, 0.1542939990758896 ], [ 0.6666666865348816, 0.3333333432674408, 0.6542779803276062 ], [ 0.6666666865348816, 0.3333333432674408, 0.0917539969086647 ], [ 0.6666666865348816, 0.3333333432674408, 0.716808021068573 ], [ 0, 0, 0.3143649995326996 ], [ 0.6666666865348816, 0.3333333432674408, 0.4667249917984009 ], [ 0, 0, 0.6894869804382324 ], [ 0, 0, 0.06446400284767151 ], [ 0.6666666865348816, 0.3333333432674408, 0.9042940139770508 ], [ 0.3333333432674408, 0.6666666865348816, 0.25198501348495483 ], [ 0.3333333432674408, 0.6666666865348816, 0.5019829869270325 ], [ 0, 0, 0.5644770264625549 ], [ 0.6666666865348816, 0.3333333432674408, 0.7793009877204895 ], [ 0.3333333432674408, 0.6666666865348816, 0.7519909739494324 ], [ 0.3333333432674408, 0.6666666865348816, 0.12690399587154388 ], [ 0.3333333432674408, 0.6666666865348816, 0.8144639730453491 ], [ 0.6666666865348816, 0.3333333432674408, 0.40434199571609497 ], [ 0.6666666865348816, 0.3333333432674408, 0.2168470025062561 ], [ 0.3333333432674408, 0.6666666865348816, 0.001984999980777502 ], [ 0.6666666865348816, 0.3333333432674408, 0.9667500257492065 ], [ 0, 0, 0.4393720030784607 ], [ 0.6666666865348816, 0.3333333432674408, 0.8418059945106506 ], [ 0.3333333432674408, 0.6666666865348816, 0.626924991607666 ], [ 0.6666666865348816, 0.3333333432674408, 0.591763973236084 ], [ 0.6666666865348816, 0.3333333432674408, 0.34183698892593384 ] ]
{ "a": 4.337497711181641, "b": 4.337497711181641, "c": 125.80690002441406, "alpha": 90, "beta": 90, "gamma": 120 }
156
CdI2
general_inorganic
false
null
2.4139
0.000414
-0.82667
false
[ "halide" ]
null
mp-569611
[ "Cd", "I" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 48, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
51
2
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{ "a": 4.334446430206299, "b": 4.334446430206299, "c": 127.15438842773438, "alpha": 90, "beta": 90, "gamma": 120 }
156
CdI2
general_inorganic
false
null
2.3628
0.001056
-0.826027
false
[ "halide" ]
null
mp-569964
[ "Cd", "I" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
24
2
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{ "a": 4.285099029541016, "b": 4.285099029541016, "c": 57.398040771484375, "alpha": 90, "beta": 90, "gamma": 120 }
156
CdI2
general_inorganic
false
null
2.3769
0.000313
-0.82677
false
[ "halide" ]
null
mp-570136
[ "Cu", "I" ]
[ 29, 29, 29, 29, 29, 29, 53, 53, 53, 53, 53, 53 ]
12
2
[ [ 0, 0, 0.7798108458518982 ], [ 0.3333333432674408, 0.6666666865348816, 0.05345724895596504 ], [ 0, 0, 0.4469415545463562 ], [ 0, 0, 0.11358402669429779 ], [ 0.6666666865348816, 0.3333333432674408, 0.7187065482139587 ], [ 0.3333333432674408, 0.6666666865348816, 0.386827677488327 ], [ 0, 0, 0.3320482671260834 ], [ 0, 0, 0.6645117402076721 ], [ 0.3333333432674408, 0.6666666865348816, 0.16872841119766235 ], [ 0.3333333432674408, 0.6666666865348816, 0.5020573735237122 ], [ 0.6666666865348816, 0.3333333432674408, 0.834550678730011 ], [ 0, 0, 0.9987465739250183 ] ]
{ "a": 4.130597114562988, "b": 4.130597114562988, "c": 22.366891860961914, "alpha": 90, "beta": 90, "gamma": 120 }
156
CuI
general_inorganic
false
null
1.4615
0.000345
-0.343073
false
[ "halide" ]
null
mp-570165
[ "Cd", "I" ]
[ 48, 48, 48, 48, 48, 48, 48, 48, 48, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53, 53 ]
27
2
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{ "a": 4.285091876983643, "b": 4.285091876983643, "c": 64.555419921875, "alpha": 90, "beta": 90, "gamma": 120 }
156
CdI2
general_inorganic
false
null
2.3983
0.000203
-0.82688
false
[ "halide" ]
null