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-13862
|
[
"B",
"P"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
15,
15,
15,
15,
15,
15
] | 45
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.4622040092945099,
0.5377960205078125,
0.10481800138950348
],
[
0.4622040092945099,
0.9244080185890198,
0.10481800138950348
],
[
0.07559199631214142,
0.5377960205078125,
0.10481800138950348
],
[
0.5910746455192566,
0.7955373525619507,
0.22851532697677612
],
[
0.2044626623392105,
0.7955373525619507,
0.22851532697677612
],
[
0.2044626623392105,
0.408925324678421,
0.22851532697677612
],
[
0.5401149988174438,
0.45988500118255615,
0.17958399653434753
],
[
0.5401149988174438,
0.0802299976348877,
0.17958399653434753
],
[
0.9197700023651123,
0.45988500118255615,
0.17958399653434753
],
[
0.7468966841697693,
0.8734483122825623,
0.15374933183193207
],
[
0.12655167281627655,
0.8734483122825623,
0.15374933183193207
],
[
0.12655167281627655,
0.2531033456325531,
0.15374933183193207
],
[
1,
1,
0.5
],
[
0.1288706660270691,
0.8711293339729309,
0.4381513297557831
],
[
0.1288706660270691,
0.2577413320541382,
0.4381513297557831
],
[
0.7422586679458618,
0.8711293339729309,
0.4381513297557831
],
[
0.2577413320541382,
0.1288706660270691,
0.5618486404418945
],
[
0.8711293339729309,
0.1288706660270691,
0.5618486404418945
],
[
0.8711293339729309,
0.7422586679458618,
0.5618486404418945
],
[
0.20678167045116425,
0.7932183146476746,
0.5129173398017883
],
[
0.20678167045116425,
0.4135633409023285,
0.5129173398017883
],
[
0.5864366888999939,
0.7932183146476746,
0.5129173398017883
],
[
0.4135633409023285,
0.20678167045116425,
0.48708266019821167
],
[
0.7932183146476746,
0.20678167045116425,
0.48708266019821167
],
[
0.7932183146476746,
0.5864366888999939,
0.48708266019821167
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.7955373525619507,
0.2044626623392105,
0.7714846730232239
],
[
0.7955373525619507,
0.5910746455192566,
0.7714846730232239
],
[
0.408925324678421,
0.2044626623392105,
0.7714846730232239
],
[
0.9244080185890198,
0.4622040092945099,
0.8951820135116577
],
[
0.5377960205078125,
0.4622040092945099,
0.8951820135116577
],
[
0.5377960205078125,
0.07559199631214142,
0.8951820135116577
],
[
0.8734483122825623,
0.12655167281627655,
0.8462506532669067
],
[
0.8734483122825623,
0.7468966841697693,
0.8462506532669067
],
[
0.2531033456325531,
0.12655167281627655,
0.8462506532669067
],
[
0.0802299976348877,
0.5401149988174438,
0.8204159736633301
],
[
0.45988500118255615,
0.5401149988174438,
0.8204159736633301
],
[
0.45988500118255615,
0.9197700023651123,
0.8204159736633301
],
[
0.6666666865348816,
0.3333333432674408,
0.059399332851171494
],
[
0,
0,
0.273934006690979
],
[
0.3333333432674408,
0.6666666865348816,
0.3927326798439026
],
[
0.6666666865348816,
0.3333333432674408,
0.6072673201560974
],
[
0,
0,
0.726065993309021
],
[
0.3333333432674408,
0.6666666865348816,
0.9406006932258606
]
] |
{
"a": 4.8456244468688965,
"b": 4.8456244468688965,
"c": 23.79140853881836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
B13P2
|
hard_negative
| false
| null | 0
| 0.958048
| 0.653572
| true
|
[
"metallic"
] | null |
mp-1387852
|
[
"S",
"Co"
] |
[
27,
27,
27,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.27373966574668884
],
[
0.3333333432674408,
0.6666666865348816,
0.05959366634488106
],
[
0,
0,
0.6070730090141296
],
[
0,
0,
0.39292699098587036
],
[
0.6666666865348816,
0.3333333432674408,
0.940406322479248
],
[
0.6666666865348816,
0.3333333432674408,
0.7262603044509888
]
] |
{
"a": 3.209726095199585,
"b": 3.209726095199585,
"c": 21.300376892089844,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CoS2
|
hard_negative
| false
| null | 0
| 0.118515
| -0.336298
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1390618
|
[
"O",
"Sn"
] |
[
50,
50,
50,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.2371699959039688
],
[
0.6666666865348816,
0.3333333432674408,
0.09616333246231079
],
[
0.6666666865348816,
0.3333333432674408,
0.5705033540725708
],
[
0.3333333432674408,
0.6666666865348816,
0.4294966757297516
],
[
0.3333333432674408,
0.6666666865348816,
0.9038366675376892
],
[
0,
0,
0.7628300189971924
]
] |
{
"a": 3.2341861724853516,
"b": 3.2341861724853516,
"c": 14.401778221130371,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SnO2
|
general_inorganic
| false
| null | 1.9299
| 0.153276
| -1.954206
| false
|
[
"oxide"
] | null |
mp-1393120
|
[
"S",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36
| 2
|
[
[
0,
0,
0
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.5082216858863831,
0.01644333265721798,
0.24782533943653107
],
[
0.5082216858863831,
0.49177834391593933,
0.24782533943653107
],
[
0.6666666865348816,
0.3333333432674408,
0.08958833664655685
],
[
0.9835566878318787,
0.49177834391593933,
0.24782533943653107
],
[
0.6831099987030029,
0.8415549993515015,
0.08550799638032913
],
[
0,
0,
0.24374499917030334
],
[
0.15844500064849854,
0.8415549993515015,
0.08550799638032913
],
[
0.15844500064849854,
0.31689000129699707,
0.08550799638032913
],
[
0.17488832771778107,
0.34977665543556213,
0.5811586380004883
],
[
0.17488832771778107,
0.8251116871833801,
0.5811586380004883
],
[
0.3333333432674408,
0.6666666865348816,
0.42292165756225586
],
[
0.6502233147621155,
0.8251116871833801,
0.5811586380004883
],
[
0.34977665543556213,
0.17488832771778107,
0.41884133219718933
],
[
0.6666666865348816,
0.3333333432674408,
0.5770783424377441
],
[
0.8251116871833801,
0.17488832771778107,
0.41884133219718933
],
[
0.8251116871833801,
0.6502233147621155,
0.41884133219718933
],
[
0.8415549993515015,
0.6831099987030029,
0.9144920110702515
],
[
0.8415549993515015,
0.15844500064849854,
0.9144920110702515
],
[
0,
0,
0.7562549710273743
],
[
0.31689000129699707,
0.15844500064849854,
0.9144920110702515
],
[
0.01644333265721798,
0.5082216858863831,
0.7521746754646301
],
[
0.3333333432674408,
0.6666666865348816,
0.9104116559028625
],
[
0.49177834391593933,
0.5082216858863831,
0.7521746754646301
],
[
0.49177834391593933,
0.9835566878318787,
0.7521746754646301
]
] |
{
"a": 6.514026165008545,
"b": 6.514026165008545,
"c": 16.5270938873291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
FeS2
|
hard_negative
| false
| null | 0
| 0.25064
| -0.596837
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1413688
|
[
"S",
"Cr"
] |
[
24,
24,
24,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.06395366787910461
],
[
0.3333333432674408,
0.6666666865348816,
0.2693796753883362
],
[
0,
0,
0.3972870111465454
],
[
0,
0,
0.6027129888534546
],
[
0.6666666865348816,
0.3333333432674408,
0.7306203246116638
],
[
0.6666666865348816,
0.3333333432674408,
0.9360463619232178
]
] |
{
"a": 3.064429998397827,
"b": 3.064429998397827,
"c": 23.0748233795166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CrS2
|
hard_negative
| false
| null | 0
| 0.053097
| -0.816091
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1419175
|
[
"O",
"Sb"
] |
[
51,
51,
51,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.09809833019971848
],
[
0,
0,
0.23523500561714172
],
[
0.3333333432674408,
0.6666666865348816,
0.43143168091773987
],
[
0.6666666865348816,
0.3333333432674408,
0.5685683488845825
],
[
0,
0,
0.7647650241851807
],
[
0.3333333432674408,
0.6666666865348816,
0.9019016623497009
]
] |
{
"a": 3.416487693786621,
"b": 3.416487693786621,
"c": 13.878485679626465,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SbO2
|
hard_negative
| false
| null | 0
| 0.388283
| -1.450724
| true
|
[
"oxide",
"metallic"
] | null |
mp-1420871
|
[
"O",
"V"
] |
[
23,
23,
23,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.045881666243076324
],
[
0.3333333432674408,
0.6666666865348816,
0.2874516546726227
],
[
0,
0,
0.3792150020599365
],
[
0,
0,
0.6207849979400635
],
[
0.6666666865348816,
0.3333333432674408,
0.7125483155250549
],
[
0.6666666865348816,
0.3333333432674408,
0.9541183114051819
]
] |
{
"a": 2.992725372314453,
"b": 2.992725372314453,
"c": 20.78362464904785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
VO2
|
hard_negative
| false
| null | 0
| 0.307594
| -2.214874
| true
|
[
"oxide",
"metallic"
] | null |
mp-1421109
|
[
"O",
"Cr"
] |
[
24,
24,
24,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.04515666514635086
],
[
0.3333333432674408,
0.6666666865348816,
0.28817665576934814
],
[
0,
0,
0.37849000096321106
],
[
0,
0,
0.6215100288391113
],
[
0.6666666865348816,
0.3333333432674408,
0.7118233442306519
],
[
0.6666666865348816,
0.3333333432674408,
0.9548433423042297
]
] |
{
"a": 2.9748358726501465,
"b": 2.9748358726501465,
"c": 20.610322952270508,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CrO2
|
hard_negative
| false
| null | 0
| 0.22432
| -1.823381
| true
|
[
"oxide",
"metallic"
] | null |
mp-1422029
|
[
"S",
"Mn"
] |
[
25,
25,
25,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.2665957808494568
],
[
0.3333333432674408,
0.6666666865348816,
0.0667375698685646
],
[
0,
0,
0.5999290943145752
],
[
0,
0,
0.4000709056854248
],
[
0.6666666865348816,
0.3333333432674408,
0.9332624077796936
],
[
0.6666666865348816,
0.3333333432674408,
0.7334042191505432
]
] |
{
"a": 3.3621582984924316,
"b": 3.3621582984924316,
"c": 19.58513069152832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MnS2
|
hard_negative
| false
| null | 0
| 0
| -0.799504
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1426
|
[
"Fe",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
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
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.32547667622566223
],
[
0.3333333432674408,
0.6666666865348816,
0.007856667041778564
],
[
0,
0,
0.658810019493103
],
[
0,
0,
0.34119001030921936
],
[
0.6666666865348816,
0.3333333432674408,
0.9921433329582214
],
[
0.6666666865348816,
0.3333333432674408,
0.6745233535766602
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.9579736590385437,
0.6246403455734253,
0.3333333432674408
],
[
0.7086930274963379,
0,
0
],
[
0,
0.7086930274963379,
0
],
[
0.2913070023059845,
0,
0
],
[
0,
0.2913070023059845,
0
],
[
0.3753596544265747,
0.0420263335108757,
0.3333333432674408
],
[
0.16580933332443237,
0.8341906666755676,
0.176980659365654
],
[
0.16580933332443237,
0.33161866664886475,
0.176980659365654
],
[
0.6683813333511353,
0.8341906666755676,
0.176980659365654
],
[
0.5008573532104492,
0.49914267659187317,
0.1563526690006256
],
[
0.5008573532104492,
0.0017146667232736945,
0.1563526690006256
],
[
0.9982853531837463,
0.49914267659187317,
0.1563526690006256
],
[
0.3333333432674408,
0.6666666865348816,
0.5701546669006348
],
[
0.3333333432674408,
0.6666666865348816,
0.7631786465644836
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.6246403455734253,
0.9579736590385437,
0.6666666865348816
],
[
0.3753596544265747,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.0420263335108757,
0.3333333432674408
],
[
0.9579736590385437,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.6246403455734253,
0.3333333432674408
],
[
0.0420263335108757,
0.3753596544265747,
0.6666666865348816
],
[
0.832476019859314,
0.16752399504184723,
0.5103139877319336
],
[
0.832476019859314,
0.6649519801139832,
0.5103139877319336
],
[
0.33504799008369446,
0.16752399504184723,
0.5103139877319336
],
[
0.16752399504184723,
0.832476019859314,
0.4896860122680664
],
[
0.16752399504184723,
0.33504799008369446,
0.4896860122680664
],
[
0.6649519801139832,
0.832476019859314,
0.4896860122680664
],
[
0,
0,
0.9034879803657532
],
[
0,
0,
0.09651199728250504
],
[
0.5,
0.5,
0.5
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.2913070023059845,
0.2913070023059845,
0
],
[
0.0420263335108757,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.3753596544265747,
0.6666666865348816
],
[
0.6246403455734253,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.9579736590385437,
0.6666666865348816
],
[
0.7086930274963379,
0.7086930274963379,
0
],
[
0.49914267659187317,
0.5008573532104492,
0.8436473608016968
],
[
0.49914267659187317,
0.9982853531837463,
0.8436473608016968
],
[
0.0017146667232736945,
0.5008573532104492,
0.8436473608016968
],
[
0.8341906666755676,
0.16580933332443237,
0.8230193257331848
],
[
0.8341906666755676,
0.6683813333511353,
0.8230193257331848
],
[
0.33161866664886475,
0.16580933332443237,
0.8230193257331848
],
[
0.6666666865348816,
0.3333333432674408,
0.23682133853435516
],
[
0.6666666865348816,
0.3333333432674408,
0.42984533309936523
]
] |
{
"a": 8.528145790100098,
"b": 8.528145790100098,
"c": 12.444899559020996,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Sm2Fe17
|
hard_negative
| false
| null | 0
| 0.022861
| 0.022861
| true
|
[
"metallic"
] | null |
mp-1426806
|
[
"O",
"Ti"
] |
[
22,
22,
22,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.28713366389274597
],
[
0.3333333432674408,
0.6666666865348816,
0.04619966819882393
],
[
0,
0,
0.6204670071601868
],
[
0,
0,
0.37953299283981323
],
[
0.6666666865348816,
0.3333333432674408,
0.9538003206253052
],
[
0.6666666865348816,
0.3333333432674408,
0.7128663063049316
]
] |
{
"a": 2.994662284851074,
"b": 2.994662284851074,
"c": 20.94463348388672,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TiO2
|
general_inorganic
| false
| null | 2.6004
| 0.158219
| -3.349836
| false
|
[
"oxide"
] | null |
mp-1430160
|
[
"S",
"Fe"
] |
[
26,
26,
26,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.061645667999982834
],
[
0.3333333432674408,
0.6666666865348816,
0.27168765664100647
],
[
0,
0,
0.39497900009155273
],
[
0,
0,
0.6050209999084473
],
[
0.6666666865348816,
0.3333333432674408,
0.7283123135566711
],
[
0.6666666865348816,
0.3333333432674408,
0.9383543133735657
]
] |
{
"a": 3.2008957862854004,
"b": 3.2008957862854004,
"c": 21.6585693359375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
FeS2
|
hard_negative
| false
| null | 0
| 0.204681
| -0.642796
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1431292
|
[
"O",
"Fe"
] |
[
26,
26,
26,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.045773666352033615
],
[
0.3333333432674408,
0.6666666865348816,
0.2875596582889557
],
[
0,
0,
0.3791069984436035
],
[
0,
0,
0.6208930015563965
],
[
0.6666666865348816,
0.3333333432674408,
0.7124403119087219
],
[
0.6666666865348816,
0.3333333432674408,
0.9542263150215149
]
] |
{
"a": 2.9094533920288086,
"b": 2.9094533920288086,
"c": 20.873788833618164,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
FeO2
|
hard_negative
| false
| null | 0
| 0.309234
| -1.113342
| true
|
[
"oxide",
"metallic"
] | null |
mp-1442954
|
[
"S",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 36
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0.5,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
1,
1,
0.5
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.5,
0,
0
],
[
0.659471333026886,
0.8297356963157654,
0.08376466482877731
],
[
0.170264333486557,
0.8297356963157654,
0.08376466482877731
],
[
0.170264333486557,
0.340528666973114,
0.08376466482877731
],
[
0.3333333432674408,
0.6666666865348816,
0.9174436926841736
],
[
0.4964023232460022,
0.5035976767539978,
0.24956867098808289
],
[
0.007195333484560251,
0.5035976767539978,
0.24956867098808289
],
[
0.3333333432674408,
0.6666666865348816,
0.4158896803855896
],
[
0.4964023232460022,
0.9928046464920044,
0.24956867098808289
],
[
0.3261379897594452,
0.1630689948797226,
0.4170979857444763
],
[
0.8369309902191162,
0.1630689948797226,
0.4170979857444763
],
[
0.8369309902191162,
0.6738619804382324,
0.4170979857444763
],
[
0,
0,
0.250777006149292
],
[
0.1630689948797226,
0.8369309902191162,
0.5829020142555237
],
[
0.6738619804382324,
0.8369309902191162,
0.5829020142555237
],
[
0,
0,
0.749222993850708
],
[
0.1630689948797226,
0.3261379897594452,
0.5829020142555237
],
[
0.9928046464920044,
0.4964023232460022,
0.7504313588142395
],
[
0.5035976767539978,
0.4964023232460022,
0.7504313588142395
],
[
0.5035976767539978,
0.007195333484560251,
0.7504313588142395
],
[
0.6666666865348816,
0.3333333432674408,
0.5841103196144104
],
[
0.8297356963157654,
0.170264333486557,
0.9162353277206421
],
[
0.340528666973114,
0.170264333486557,
0.9162353277206421
],
[
0.6666666865348816,
0.3333333432674408,
0.0825563296675682
],
[
0.8297356963157654,
0.659471333026886,
0.9162353277206421
]
] |
{
"a": 6.830465793609619,
"b": 6.830465793609619,
"c": 15.739526748657227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CrS2
|
hard_negative
| false
| null | 0
| 0.029461
| -0.839727
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1460
|
[
"Ga",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
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
] | 48
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8620482683181763
],
[
0,
0,
0.8046184182167053
],
[
0,
0,
0.19538159668445587
],
[
0.6666666865348816,
0.3333333432674408,
0.13795174658298492
],
[
0.6666666865348816,
0.3333333432674408,
0.5287148952484131
],
[
0.3333333432674408,
0.6666666865348816,
0.4712850749492645
],
[
0.6666666865348816,
0.3333333432674408,
0.7888081073760986
],
[
0.6666666865348816,
0.3333333432674408,
0.877858579158783
],
[
0.20050834119319916,
0.7994916439056396,
0.9813193678855896
],
[
0.20050834119319916,
0.4010166823863983,
0.9813193678855896
],
[
0.5989832878112793,
0.7994916439056396,
0.9813193678855896
],
[
0.7343500256538391,
0.8671749830245972,
0.6853472590446472
],
[
0.13282498717308044,
0.8671749830245972,
0.6853472590446472
],
[
0.13282498717308044,
0.2656499743461609,
0.6853472590446472
],
[
0.47250160574913025,
0.5274983644485474,
0.7434993386268616
],
[
0.47250160574913025,
0.9450032114982605,
0.7434993386268616
],
[
0.054996781051158905,
0.5274983644485474,
0.7434993386268616
],
[
0.2783365547657013,
0.13916827738285065,
0.92316734790802
],
[
0.8608317375183105,
0.13916827738285065,
0.92316734790802
],
[
0.8608317375183105,
0.7216634750366211,
0.92316734790802
],
[
0.3333333432674408,
0.6666666865348816,
0.12214144319295883
],
[
0.3333333432674408,
0.6666666865348816,
0.21119189262390137
],
[
0.8671749830245972,
0.13282498717308044,
0.3146527409553528
],
[
0.8671749830245972,
0.7343500256538391,
0.3146527409553528
],
[
0.2656499743461609,
0.13282498717308044,
0.3146527409553528
],
[
0.4010166823863983,
0.20050834119319916,
0.018680604174733162
],
[
0.7994916439056396,
0.20050834119319916,
0.018680604174733162
],
[
0.7994916439056396,
0.5989832878112793,
0.018680604174733162
],
[
0.13916827738285065,
0.8608317375183105,
0.07683267444372177
],
[
0.13916827738285065,
0.2783365547657013,
0.07683267444372177
],
[
0.7216634750366211,
0.8608317375183105,
0.07683267444372177
],
[
0.9450032114982605,
0.47250160574913025,
0.2565006613731384
],
[
0.5274983644485474,
0.47250160574913025,
0.2565006613731384
],
[
0.5274983644485474,
0.054996781051158905,
0.2565006613731384
],
[
0,
0,
0.4554747939109802
],
[
0,
0,
0.5445252060890198
],
[
0.5338416695594788,
0.46615833044052124,
0.6479860544204712
],
[
0.5338416695594788,
0.06768335402011871,
0.6479860544204712
],
[
0.9323166608810425,
0.46615833044052124,
0.6479860544204712
],
[
0.06768335402011871,
0.5338416695594788,
0.3520139455795288
],
[
0.46615833044052124,
0.5338416695594788,
0.3520139455795288
],
[
0.46615833044052124,
0.9323166608810425,
0.3520139455795288
],
[
0.805834949016571,
0.19416505098342896,
0.4101659953594208
],
[
0.805834949016571,
0.6116698980331421,
0.4101659953594208
],
[
0.3883301019668579,
0.19416505098342896,
0.4101659953594208
],
[
0.6116698980331421,
0.805834949016571,
0.5898339748382568
],
[
0.19416505098342896,
0.805834949016571,
0.5898339748382568
],
[
0.19416505098342896,
0.3883301019668579,
0.5898339748382568
]
] |
{
"a": 6.626354694366455,
"b": 6.626354694366455,
"c": 28.41765594482422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
RbGa7
|
hard_negative
| false
| null | 0
| 0
| -0.103526
| true
|
[
"metallic"
] | null |
mp-1473
|
[
"Fe",
"W"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | 39
| 2
|
[
[
0,
0,
0
],
[
0.8338536620140076,
0.6677073240280151,
0.25692832469940186
],
[
0.8338536620140076,
0.16614633798599243,
0.25692832469940186
],
[
0.33229267597198486,
0.16614633798599243,
0.25692832469940186
],
[
0.33437401056289673,
0.16718700528144836,
0.07640500366687775
],
[
0.832813024520874,
0.6656259894371033,
0.07640500366687775
],
[
0.832813024520874,
0.16718700528144836,
0.07640500366687775
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.5005203485488892,
0.0010406667133793235,
0.5902616381645203
],
[
0.5005203485488892,
0.4994796812534332,
0.5902616381645203
],
[
0.9989593625068665,
0.4994796812534332,
0.5902616381645203
],
[
0.0010406667133793235,
0.5005203485488892,
0.40973833203315735
],
[
0.4994796812534332,
0.9989593625068665,
0.40973833203315735
],
[
0.4994796812534332,
0.5005203485488892,
0.40973833203315735
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.16718700528144836,
0.33437401056289673,
0.9235950112342834
],
[
0.16718700528144836,
0.832813024520874,
0.9235950112342834
],
[
0.6656259894371033,
0.832813024520874,
0.9235950112342834
],
[
0.6677073240280151,
0.8338536620140076,
0.7430716753005981
],
[
0.16614633798599243,
0.33229267597198486,
0.7430716753005981
],
[
0.16614633798599243,
0.8338536620140076,
0.7430716753005981
],
[
0,
0,
0.16609999537467957
],
[
0.6666666865348816,
0.3333333432674408,
0.16723333299160004
],
[
0.3333333432674408,
0.6666666865348816,
0.014103666879236698
],
[
0.3333333432674408,
0.6666666865348816,
0.3192296624183655
],
[
0.3333333432674408,
0.6666666865348816,
0.11703666299581528
],
[
0.3333333432674408,
0.6666666865348816,
0.21629667282104492
],
[
0.6666666865348816,
0.3333333432674408,
0.49943333864212036
],
[
0.3333333432674408,
0.6666666865348816,
0.5005666613578796
],
[
0,
0,
0.3474369943141937
],
[
0,
0,
0.6525629758834839
],
[
0,
0,
0.45037001371383667
],
[
0,
0,
0.5496299862861633
],
[
0.3333333432674408,
0.6666666865348816,
0.8327666521072388
],
[
0,
0,
0.833899974822998
],
[
0.6666666865348816,
0.3333333432674408,
0.6807703375816345
],
[
0.6666666865348816,
0.3333333432674408,
0.9858963489532471
],
[
0.6666666865348816,
0.3333333432674408,
0.7837033271789551
],
[
0.6666666865348816,
0.3333333432674408,
0.8829633593559265
]
] |
{
"a": 4.771615982055664,
"b": 4.771615982055664,
"c": 25.927358627319336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Fe7W6
|
hard_negative
| false
| null | 0
| 0.002665
| -0.01613
| true
|
[
"metallic"
] | null |
mp-1510
|
[
"Fe",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
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
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3247566521167755
],
[
0.3333333432674408,
0.6666666865348816,
0.008576666936278343
],
[
0,
0,
0.6580899953842163
],
[
0,
0,
0.3419100046157837
],
[
0.6666666865348816,
0.3333333432674408,
0.9914233088493347
],
[
0.6666666865348816,
0.3333333432674408,
0.6752433180809021
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.9561116695404053,
0.6227783560752869,
0.3333333432674408
],
[
0.7105550169944763,
0,
0
],
[
0,
0.7105550169944763,
0
],
[
0.28944501280784607,
0,
0
],
[
0,
0.28944501280784607,
0
],
[
0.3772216737270355,
0.043888334184885025,
0.3333333432674408
],
[
0.16509166359901428,
0.8349083065986633,
0.17627233266830444
],
[
0.16509166359901428,
0.33018332719802856,
0.17627233266830444
],
[
0.6698166728019714,
0.8349083065986633,
0.17627233266830444
],
[
0.5015749931335449,
0.4984250068664551,
0.15706099569797516
],
[
0.5015749931335449,
0.0031500000040978193,
0.15706099569797516
],
[
0.9968500137329102,
0.4984250068664551,
0.15706099569797516
],
[
0.3333333432674408,
0.6666666865348816,
0.5696626901626587
],
[
0.3333333432674408,
0.6666666865348816,
0.7636706829071045
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.6227783560752869,
0.9561116695404053,
0.6666666865348816
],
[
0.3772216737270355,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.043888334184885025,
0.3333333432674408
],
[
0.9561116695404053,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.6227783560752869,
0.3333333432674408
],
[
0.043888334184885025,
0.3772216737270355,
0.6666666865348816
],
[
0.8317583203315735,
0.16824166476726532,
0.5096056461334229
],
[
0.8317583203315735,
0.663516640663147,
0.5096056461334229
],
[
0.33648332953453064,
0.16824166476726532,
0.5096056461334229
],
[
0.16824166476726532,
0.8317583203315735,
0.49039432406425476
],
[
0.16824166476726532,
0.33648332953453064,
0.49039432406425476
],
[
0.663516640663147,
0.8317583203315735,
0.49039432406425476
],
[
0,
0,
0.9029960036277771
],
[
0,
0,
0.0970039963722229
],
[
0.5,
0.5,
0.5
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.28944501280784607,
0.28944501280784607,
0
],
[
0.043888334184885025,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.3772216737270355,
0.6666666865348816
],
[
0.6227783560752869,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.9561116695404053,
0.6666666865348816
],
[
0.7105550169944763,
0.7105550169944763,
0
],
[
0.4984250068664551,
0.5015749931335449,
0.842939019203186
],
[
0.4984250068664551,
0.9968500137329102,
0.842939019203186
],
[
0.0031500000040978193,
0.5015749931335449,
0.842939019203186
],
[
0.8349083065986633,
0.16509166359901428,
0.8237276673316956
],
[
0.8349083065986633,
0.6698166728019714,
0.8237276673316956
],
[
0.33018332719802856,
0.16509166359901428,
0.8237276673316956
],
[
0.6666666865348816,
0.3333333432674408,
0.2363293319940567
],
[
0.6666666865348816,
0.3333333432674408,
0.4303373396396637
]
] |
{
"a": 8.582929611206055,
"b": 8.582929611206055,
"c": 12.470438957214355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Nd2Fe17
|
hard_negative
| false
| null | 0
| 0.32301
| 0.32301
| true
|
[
"metallic"
] | null |
mp-1540935
|
[
"Ge",
"I"
] |
[
32,
32,
32,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
1,
1,
0
],
[
0,
0,
0.25257977843284607
],
[
0.6666666865348816,
0.3333333432674408,
0.08075354993343353
],
[
0.6666666865348816,
0.3333333432674408,
0.5859131217002869
],
[
0.3333333432674408,
0.6666666865348816,
0.41408687829971313
],
[
0.3333333432674408,
0.6666666865348816,
0.9192464351654053
],
[
0,
0,
0.7474201917648315
]
] |
{
"a": 4.261410236358643,
"b": 4.261410236358643,
"c": 21.59030532836914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
GeI2
|
general_inorganic
| false
| null | 2.0087
| 0.000769
| -0.594224
| false
|
[
"halide"
] | null |
mp-1591
|
[
"C",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.20321139693260193
],
[
0,
0,
0.13012194633483887
],
[
0.6666666865348816,
0.3333333432674408,
0.03982013463973999
],
[
0,
0,
0.2935132086277008
],
[
0.3333333432674408,
0.6666666865348816,
0.5365447402000427
],
[
0.6666666865348816,
0.3333333432674408,
0.4634552597999573
],
[
0.3333333432674408,
0.6666666865348816,
0.3731534779071808
],
[
0.6666666865348816,
0.3333333432674408,
0.6268465518951416
],
[
0,
0,
0.8698780536651611
],
[
0.3333333432674408,
0.6666666865348816,
0.7967886328697205
],
[
0,
0,
0.7064868211746216
],
[
0.3333333432674408,
0.6666666865348816,
0.96017986536026
],
[
0.6666666865348816,
0.3333333432674408,
0.11660858988761902
],
[
0,
0,
0.21672473847866058
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.4499419331550598
],
[
0.6666666865348816,
0.3333333432674408,
0.5500580668449402
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.7832752466201782
],
[
0.3333333432674408,
0.6666666865348816,
0.8833913803100586
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.333031415939331,
"b": 3.333031415939331,
"c": 24.915626525878906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Al4C3
|
general_inorganic
| false
| null | 1.3154
| 0
| -0.238256
| false
| null | null |
mp-1640
|
[
"C",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
6,
6,
6
] | 9
| 2
|
[
[
0,
0,
0.7397471070289612
],
[
0.3333333432674408,
0.6666666865348816,
0.9269195795059204
],
[
0.6666666865348816,
0.3333333432674408,
0.07308042049407959
],
[
0,
0,
0.2602529227733612
],
[
0.3333333432674408,
0.6666666865348816,
0.4064137637615204
],
[
0.6666666865348816,
0.3333333432674408,
0.593586266040802
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.5695343017578125,
"b": 3.5695343017578125,
"c": 18.19713020324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ho2C
|
hard_negative
| false
| null | 0
| 0
| -0.288693
| true
|
[
"metallic"
] | null |
mp-16506
|
[
"Li",
"Al"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
13,
13,
13,
13,
13,
13
] | 15
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9311230778694153
],
[
0.6666666865348816,
0.3333333432674408,
0.7355436086654663
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2644564211368561
],
[
0.3333333432674408,
0.6666666865348816,
0.06887691468000412
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5977897644042969
],
[
0,
0,
0.4022102355957031
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8630185127258301
],
[
0,
0,
0.8036481738090515
],
[
0,
0,
0.1963518261909485
],
[
0.6666666865348816,
0.3333333432674408,
0.13698150217533112
],
[
0.6666666865348816,
0.3333333432674408,
0.5296851396560669
],
[
0.3333333432674408,
0.6666666865348816,
0.4703148305416107
]
] |
{
"a": 4.433894157409668,
"b": 4.433894157409668,
"c": 14.119094848632812,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li3Al2
|
hard_negative
| true
| 9
| 0
| 0
| -0.205847
| true
|
[
"li",
"metallic"
] | null |
mp-16932
|
[
"Co",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 57
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9891462326049805
],
[
0.6666666865348816,
0.3333333432674408,
0.6775204539299011
],
[
0.3333333432674408,
0.6666666865348816,
0.32247957587242126
],
[
0.3333333432674408,
0.6666666865348816,
0.010853766463696957
],
[
0,
0,
0.6558129191398621
],
[
0,
0,
0.3441871106624603
],
[
0.49759501218795776,
0.9951900243759155,
0.8467743992805481
],
[
0.49759501218795776,
0.5024049878120422,
0.8467743992805481
],
[
0.6666666865348816,
0.3333333432674408,
0.428745836019516
],
[
0.6666666865348816,
0.3333333432674408,
0.2379208207130432
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.5,
0.5,
0.5
],
[
0.2805840075016022,
0,
0
],
[
0.3333333432674408,
0.9472506642341614,
0.6666666865348816
],
[
0.7194160223007202,
0.7194160223007202,
0
],
[
0.7194160223007202,
0,
0
],
[
0.3333333432674408,
0.3860826790332794,
0.6666666865348816
],
[
0.2805840075016022,
0.2805840075016022,
0
],
[
0.8357383012771606,
0.16426166892051697,
0.8198922872543335
],
[
0.8357383012771606,
0.6714766621589661,
0.8198922872543335
],
[
0.32852333784103394,
0.16426166892051697,
0.8198922872543335
],
[
0.00480999331921339,
0.5024049878120422,
0.8467743992805481
],
[
0.16426166892051697,
0.32852333784103394,
0.1801077276468277
],
[
0.16426166892051697,
0.8357383012771606,
0.1801077276468277
],
[
0.3333333432674408,
0.6666666865348816,
0.7620791792869568
],
[
0.3333333432674408,
0.6666666865348816,
0.5712541341781616
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.9472506642341614,
0.3333333432674408,
0.3333333432674408
],
[
1,
0.2805840075016022,
1
],
[
0.3860826790332794,
0.052749332040548325,
0.3333333432674408
],
[
0.3860826790332794,
0.3333333432674408,
0.3333333432674408
],
[
1,
0.7194160223007202,
0
],
[
0.9472506642341614,
0.613917350769043,
0.3333333432674408
],
[
0.5024049878120422,
0.49759501218795776,
0.1532256007194519
],
[
0.5024049878120422,
0.00480999331921339,
0.1532256007194519
],
[
0.9951900243759155,
0.49759501218795776,
0.1532256007194519
],
[
0.6714766621589661,
0.8357383012771606,
0.1801077276468277
],
[
0.8309283256530762,
0.6618566513061523,
0.5134410858154297
],
[
0.8309283256530762,
0.16907165944576263,
0.5134410858154297
],
[
0,
0,
0.09541251510381699
],
[
0,
0,
0.9045875072479248
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0,
0.5,
0.5
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.613917350769043,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.613917350769043,
0.3333333432674408
],
[
0.052749332040548325,
0.3860826790332794,
0.6666666865348816
],
[
0.052749332040548325,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.052749332040548325,
0.3333333432674408
],
[
0.613917350769043,
0.9472506642341614,
0.6666666865348816
],
[
0.16907165944576263,
0.8309283256530762,
0.4865589439868927
],
[
0.16907165944576263,
0.33814331889152527,
0.4865589439868927
],
[
0.6618566513061523,
0.8309283256530762,
0.4865589439868927
],
[
0.33814331889152527,
0.16907165944576263,
0.5134410858154297
]
] |
{
"a": 8.33403491973877,
"b": 8.33403491973877,
"c": 12.146608352661133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Th2Co17
|
hard_negative
| false
| null | 0
| 0.01787
| -0.061866
| true
|
[
"metallic"
] | null |
mp-17639
|
[
"Zn",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3309045732021332
],
[
0.3333333432674408,
0.6666666865348816,
0.0024287565611302853
],
[
0,
0,
0.664237916469574
],
[
0,
0,
0.335762083530426
],
[
0.6666666865348816,
0.3333333432674408,
0.9975712299346924
],
[
0.6666666865348816,
0.3333333432674408,
0.6690953969955444
],
[
0.17046931385993958,
0.34093862771987915,
0.17988216876983643
],
[
0.17046931385993958,
0.829530656337738,
0.17988216876983643
],
[
0.3333333432674408,
0.6666666865348816,
0.7660504579544067
],
[
0.3333333432674408,
0.6666666865348816,
0.5672828555107117
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.37095391750335693,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7042872309684753,
0
],
[
0.29571273922920227,
0.29571273922920227,
0
],
[
0.9623793959617615,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.29571273922920227,
0
],
[
0.7042872309684753,
0.7042872309684753,
0
],
[
0.49619734287261963,
0.5038026571273804,
0.15345115959644318
],
[
0.49619734287261963,
0.9923946857452393,
0.15345115959644318
],
[
0.007605299819260836,
0.5038026571273804,
0.15345115959644318
],
[
0.6590613722801208,
0.829530656337738,
0.17988216876983643
],
[
0.8371359705924988,
0.6742719411849976,
0.5132154822349548
],
[
0.8371359705924988,
0.16286401450634003,
0.5132154822349548
],
[
0,
0,
0.09938382357358932
],
[
0,
0,
0.9006161689758301
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.037620581686496735,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.037620581686496735,
0.3333333432674408
],
[
0.9623793959617615,
0.6290460824966431,
0.3333333432674408
],
[
0.6290460824966431,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6290460824966431,
0.3333333432674408
],
[
0.37095391750335693,
0.037620581686496735,
0.3333333432674408
],
[
0.16286401450634003,
0.8371359705924988,
0.4867844879627228
],
[
0.16286401450634003,
0.32572802901268005,
0.4867844879627228
],
[
0.6742719411849976,
0.8371359705924988,
0.4867844879627228
],
[
0.32572802901268005,
0.16286401450634003,
0.5132154822349548
],
[
0.5038026571273804,
0.007605299819260836,
0.846548855304718
],
[
0.5038026571273804,
0.49619734287261963,
0.846548855304718
],
[
0.6666666865348816,
0.3333333432674408,
0.43271714448928833
],
[
0.6666666865348816,
0.3333333432674408,
0.23394951224327087
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7042872309684753,
0,
0
],
[
0.3333333432674408,
0.37095391750335693,
0.6666666865348816
],
[
0.6290460824966431,
0.9623793959617615,
0.6666666865348816
],
[
0.29571273922920227,
0,
0
],
[
0.3333333432674408,
0.9623793959617615,
0.6666666865348816
],
[
0.037620581686496735,
0.37095391750335693,
0.6666666865348816
],
[
0.829530656337738,
0.17046931385993958,
0.8201178312301636
],
[
0.829530656337738,
0.6590613722801208,
0.8201178312301636
],
[
0.34093862771987915,
0.17046931385993958,
0.8201178312301636
],
[
0.9923946857452393,
0.49619734287261963,
0.846548855304718
]
] |
{
"a": 8.870591163635254,
"b": 8.870591163635254,
"c": 12.94627571105957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Y2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.274374
| true
|
[
"metallic"
] | null |
mp-17909
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
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
] | 108
| 2
|
[
[
0.8952750563621521,
0.5621284246444702,
0.43763092160224915
],
[
0.6668533682823181,
0.10472492128610611,
0.43763092160224915
],
[
0.4378715753555298,
0.3331466615200043,
0.43763092160224915
],
[
0.5621284246444702,
0.8952750563621521,
0.5623691082000732
],
[
0.3331466615200043,
0.4378715753555298,
0.5623691082000732
],
[
0.10472492128610611,
0.6668533682823181,
0.5623691082000732
],
[
0.10472492128610611,
0.4378715753555298,
0.5623691082000732
],
[
0.3331466615200043,
0.8952750563621521,
0.5623691082000732
],
[
0.5621284246444702,
0.6668533682823181,
0.5623691082000732
],
[
0.4378715753555298,
0.10472492128610611,
0.43763092160224915
],
[
0.6668533682823181,
0.5621284246444702,
0.43763092160224915
],
[
0.8952750563621521,
0.3331466615200043,
0.43763092160224915
],
[
0.5619417428970337,
0.8954617381095886,
0.7709642648696899
],
[
0.3335200250148773,
0.4380582571029663,
0.7709642648696899
],
[
0.10453823953866959,
0.6664800047874451,
0.7709642648696899
],
[
0.2287950962781906,
0.2286084145307541,
0.8957024216651917
],
[
0.9998133182525635,
0.7712048888206482,
0.8957024216651917
],
[
0.7713915705680847,
0.00018668333359528333,
0.8957024216651917
],
[
0.7713915705680847,
0.7712048888206482,
0.8957024216651917
],
[
0.9998133182525635,
0.2286084145307541,
0.8957024216651917
],
[
0.2287950962781906,
0.00018668333359528333,
0.8957024216651917
],
[
0.10453823953866959,
0.4380582571029663,
0.7709642648696899
],
[
0.3335200250148773,
0.8954617381095886,
0.7709642648696899
],
[
0.5619417428970337,
0.6664800047874451,
0.7709642648696899
],
[
0.2286084145307541,
0.2287950962781906,
0.10429757833480835
],
[
0.00018668333359528333,
0.7713915705680847,
0.10429757833480835
],
[
0.7712048888206482,
0.9998133182525635,
0.10429757833480835
],
[
0.8954617381095886,
0.5619417428970337,
0.22903575003147125
],
[
0.6664800047874451,
0.10453823953866959,
0.22903575003147125
],
[
0.4380582571029663,
0.3335200250148773,
0.22903575003147125
],
[
0.4380582571029663,
0.10453823953866959,
0.22903575003147125
],
[
0.6664800047874451,
0.5619417428970337,
0.22903575003147125
],
[
0.8954617381095886,
0.3335200250148773,
0.22903575003147125
],
[
0.7712048888206482,
0.7713915705680847,
0.10429757833480835
],
[
0.00018668333359528333,
0.2287950962781906,
0.10429757833480835
],
[
0.2286084145307541,
0.9998133182525635,
0.10429757833480835
],
[
0.9292711615562439,
0.5959378480911255,
0.3333333432674408
],
[
0.6666666865348816,
0.0707288458943367,
0.3333333432674408
],
[
0.4040621817111969,
0.3333333432674408,
0.3333333432674408
],
[
0.4040621817111969,
0.0707288458943367,
0.3333333432674408
],
[
0.6666666865348816,
0.5959378480911255,
0.3333333432674408
],
[
0.9292711615562439,
0.3333333432674408,
0.3333333432674408
],
[
0.8017500638961792,
0.9008750319480896,
0.8789072632789612
],
[
0.0991249829530716,
0.1982499659061432,
0.8789072632789612
],
[
0.0991249829530716,
0.9008750319480896,
0.8789072632789612
],
[
0.9008750319480896,
0.8017500638961792,
0.12109270691871643
],
[
0.9008750319480896,
0.0991249829530716,
0.12109270691871643
],
[
0.1982499659061432,
0.0991249829530716,
0.12109270691871643
],
[
0.7867449522018433,
0.21325507760047913,
0.4636599123477936
],
[
0.7867449522018433,
0.5734898447990417,
0.4636599123477936
],
[
0.42651015520095825,
0.21325507760047913,
0.4636599123477936
],
[
0.5734898447990417,
0.7867449522018433,
0.536340057849884
],
[
0.21325507760047913,
0.7867449522018433,
0.536340057849884
],
[
0.21325507760047913,
0.42651015520095825,
0.536340057849884
],
[
0,
0.3525608777999878,
0.5
],
[
0.6474391222000122,
0.6474391222000122,
0.5
],
[
0.3525608777999878,
0,
0.5
],
[
0,
0.6474391222000122,
0.5
],
[
0.3525608777999878,
0.3525608777999878,
0.5
],
[
0.6474391222000122,
0,
0.5
],
[
0.5959378480911255,
0.9292711615562439,
0.6666666865348816
],
[
0.3333333432674408,
0.4040621817111969,
0.6666666865348816
],
[
0.0707288458943367,
0.6666666865348816,
0.6666666865348816
],
[
0.0707288458943367,
0.4040621817111969,
0.6666666865348816
],
[
0.3333333432674408,
0.9292711615562439,
0.6666666865348816
],
[
0.5959378480911255,
0.6666666865348816,
0.6666666865348816
],
[
0.4684167206287384,
0.2342083603143692,
0.21224062144756317
],
[
0.765791654586792,
0.531583309173584,
0.21224062144756317
],
[
0.765791654586792,
0.2342083603143692,
0.21224062144756317
],
[
0.5675416588783264,
0.1350833773612976,
0.4544260501861572
],
[
0.5675416588783264,
0.4324583113193512,
0.4544260501861572
],
[
0.8649166226387024,
0.4324583113193512,
0.4544260501861572
],
[
0.4534115791320801,
0.5465884208679199,
0.7969932556152344
],
[
0.4534115791320801,
0.9068231582641602,
0.7969932556152344
],
[
0.09317681193351746,
0.5465884208679199,
0.7969932556152344
],
[
0.24015651643276215,
0.12007825821638107,
0.8696734309196472
],
[
0.8799217343330383,
0.12007825821638107,
0.8696734309196472
],
[
0.8799217343330383,
0.7598434686660767,
0.8696734309196472
],
[
0.6666666865348816,
0.685894250869751,
0.8333333134651184
],
[
0.3141057789325714,
0.9807724356651306,
0.8333333134651184
],
[
0.019227556884288788,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.9807724356651306,
0.8333333134651184
],
[
0.019227556884288788,
0.685894250869751,
0.8333333134651184
],
[
0.3141057789325714,
0.3333333432674408,
0.8333333134651184
],
[
0.2626045048236847,
0.2626045048236847,
0
],
[
0,
0.7373955249786377,
0
],
[
0.7373955249786377,
0,
0
],
[
0.7373955249786377,
0.7373955249786377,
0
],
[
0,
0.2626045048236847,
0
],
[
0.2626045048236847,
0,
0
],
[
0.1350833773612976,
0.5675416588783264,
0.5455739498138428
],
[
0.4324583113193512,
0.8649166226387024,
0.5455739498138428
],
[
0.4324583113193512,
0.5675416588783264,
0.5455739498138428
],
[
0.2342083603143692,
0.4684167206287384,
0.7877593636512756
],
[
0.2342083603143692,
0.765791654586792,
0.7877593636512756
],
[
0.531583309173584,
0.765791654586792,
0.7877593636512756
],
[
0.12007825821638107,
0.8799217343330383,
0.13032658398151398
],
[
0.12007825821638107,
0.24015651643276215,
0.13032658398151398
],
[
0.7598434686660767,
0.8799217343330383,
0.13032658398151398
],
[
0.9068231582641602,
0.4534115791320801,
0.20300675928592682
],
[
0.5465884208679199,
0.4534115791320801,
0.20300675928592682
],
[
0.5465884208679199,
0.09317681193351746,
0.20300675928592682
],
[
0.3333333432674408,
0.019227556884288788,
0.1666666716337204
],
[
0.9807724356651306,
0.3141057789325714,
0.1666666716337204
],
[
0.685894250869751,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.3141057789325714,
0.1666666716337204
],
[
0.685894250869751,
0.019227556884288788,
0.1666666716337204
],
[
0.9807724356651306,
0.6666666865348816,
0.1666666716337204
]
] |
{
"a": 13.59699821472168,
"b": 13.59699821472168,
"c": 14.835968017578125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SiO2
|
general_inorganic
| false
| null | 5.8413
| 0.021387
| -3.251444
| false
|
[
"oxide",
"silicate"
] | null |
mp-1802
|
[
"S",
"Nb"
] |
[
41,
41,
41,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.2524959444999695
],
[
0.6666666865348816,
0.3333333432674408,
0.08083739131689072
],
[
0.6666666865348816,
0.3333333432674408,
0.5858292579650879
],
[
0.3333333432674408,
0.6666666865348816,
0.4141707122325897
],
[
0.3333333432674408,
0.6666666865348816,
0.9191626310348511
],
[
0,
0,
0.7475040555000305
]
] |
{
"a": 3.3978922367095947,
"b": 3.3978922367095947,
"c": 18.95380973815918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NbS2
|
hard_negative
| false
| null | 0
| 0.04433
| -1.304211
| true
|
[
"sulfide",
"metallic"
] | null |
mp-18063
|
[
"Sr",
"Sn"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 48
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.19439846277236938
],
[
0,
0,
0.13893486559391022
],
[
0.6666666865348816,
0.3333333432674408,
0.035497914999723434
],
[
0,
0,
0.29783540964126587
],
[
0.3333333432674408,
0.6666666865348816,
0.5277317762374878
],
[
0.6666666865348816,
0.3333333432674408,
0.4722681939601898
],
[
0.3333333432674408,
0.6666666865348816,
0.36883124709129333
],
[
0.6666666865348816,
0.3333333432674408,
0.631168782711029
],
[
0,
0,
0.861065149307251
],
[
0.3333333432674408,
0.6666666865348816,
0.8056015372276306
],
[
0,
0,
0.7021645903587341
],
[
0.3333333432674408,
0.6666666865348816,
0.9645020961761475
],
[
0.5122525095939636,
0.024504980072379112,
0.2857486307621002
],
[
0.5122525095939636,
0.48774752020835876,
0.2857486307621002
],
[
0.18794144690036774,
0.3758828938007355,
0.21486245095729828
],
[
0.18794144690036774,
0.8120585680007935,
0.21486245095729828
],
[
0.6241171360015869,
0.8120585680007935,
0.21486245095729828
],
[
0.04254956170916557,
0.5212748050689697,
0.11847087740898132
],
[
0.47872522473335266,
0.9574504494667053,
0.11847087740898132
],
[
0.47872522473335266,
0.5212748050689697,
0.11847087740898132
],
[
0.9754950404167175,
0.48774752020835876,
0.2857486307621002
],
[
0.6911716461181641,
0.845585823059082,
0.04758470505475998
],
[
0.15441417694091797,
0.845585823059082,
0.04758470505475998
],
[
0.15441417694091797,
0.30882835388183594,
0.04758470505475998
],
[
0.17891915142536163,
0.35783830285072327,
0.619081974029541
],
[
0.17891915142536163,
0.8210808634757996,
0.619081974029541
],
[
0.8546081185340881,
0.7092162370681763,
0.5481957793235779
],
[
0.8546081185340881,
0.14539188146591187,
0.5481957793235779
],
[
0.29078376293182373,
0.14539188146591187,
0.5481957793235779
],
[
0.7092162370681763,
0.8546081185340881,
0.4518042206764221
],
[
0.14539188146591187,
0.29078376293182373,
0.4518042206764221
],
[
0.14539188146591187,
0.8546081185340881,
0.4518042206764221
],
[
0.6421616673469543,
0.8210808634757996,
0.619081974029541
],
[
0.35783830285072327,
0.17891915142536163,
0.380918025970459
],
[
0.8210808634757996,
0.17891915142536163,
0.380918025970459
],
[
0.8210808634757996,
0.6421616673469543,
0.380918025970459
],
[
0.845585823059082,
0.6911716461181641,
0.9524152874946594
],
[
0.845585823059082,
0.15441417694091797,
0.9524152874946594
],
[
0.5212748050689697,
0.04254956170916557,
0.8815290927886963
],
[
0.5212748050689697,
0.47872522473335266,
0.8815290927886963
],
[
0.9574504494667053,
0.47872522473335266,
0.8815290927886963
],
[
0.3758828938007355,
0.18794144690036774,
0.7851375341415405
],
[
0.8120585680007935,
0.6241171360015869,
0.7851375341415405
],
[
0.8120585680007935,
0.18794144690036774,
0.7851375341415405
],
[
0.30882835388183594,
0.15441417694091797,
0.9524152874946594
],
[
0.024504980072379112,
0.5122525095939636,
0.7142513990402222
],
[
0.48774752020835876,
0.5122525095939636,
0.7142513990402222
],
[
0.48774752020835876,
0.9754950404167175,
0.7142513990402222
]
] |
{
"a": 6.922704219818115,
"b": 6.922704219818115,
"c": 34.554866790771484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
SrSn3
|
hard_negative
| false
| null | 0
| 0.027413
| -0.383782
| true
|
[
"metallic"
] | null |
mp-1813
|
[
"Mg",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3283528685569763
],
[
0.3333333432674408,
0.6666666865348816,
0.004980466794222593
],
[
0,
0,
0.6616861820220947
],
[
0,
0,
0.3383137881755829
],
[
0.6666666865348816,
0.3333333432674408,
0.9950195550918579
],
[
0.6666666865348816,
0.3333333432674408,
0.6716471314430237
],
[
0.16646163165569305,
0.3329232633113861,
0.1797734797000885
],
[
0.16646163165569305,
0.8335383534431458,
0.1797734797000885
],
[
0.3333333432674408,
0.6666666865348816,
0.7638733983039856
],
[
0.3333333432674408,
0.6666666865348816,
0.5694599151611328
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.9592514038085938,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.29258471727371216,
0
],
[
0.7074152827262878,
0.7074152827262878,
0
],
[
0.37408193945884705,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7074152827262878,
0
],
[
0.29258471727371216,
0.29258471727371216,
0
],
[
0.5002050399780273,
0.49979496002197266,
0.1535598486661911
],
[
0.5002050399780273,
0.00041006665560416877,
0.1535598486661911
],
[
0.9995899200439453,
0.49979496002197266,
0.1535598486661911
],
[
0.6670767068862915,
0.8335383534431458,
0.1797734797000885
],
[
0.8331282734870911,
0.6662566065788269,
0.5131068229675293
],
[
0.8331282734870911,
0.16687169671058655,
0.5131068229675293
],
[
0,
0,
0.09720674157142639
],
[
0,
0,
0.902793288230896
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.6259180307388306,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6259180307388306,
0.3333333432674408
],
[
0.37408193945884705,
0.04074861481785774,
0.3333333432674408
],
[
0.04074861481785774,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.04074861481785774,
0.3333333432674408
],
[
0.9592514038085938,
0.6259180307388306,
0.3333333432674408
],
[
0.16687169671058655,
0.8331282734870911,
0.4868931770324707
],
[
0.16687169671058655,
0.3337433934211731,
0.4868931770324707
],
[
0.6662566065788269,
0.8331282734870911,
0.4868931770324707
],
[
0.3337433934211731,
0.16687169671058655,
0.5131068229675293
],
[
0.49979496002197266,
0.9995899200439453,
0.8464401364326477
],
[
0.49979496002197266,
0.5002050399780273,
0.8464401364326477
],
[
0.6666666865348816,
0.3333333432674408,
0.4305400848388672
],
[
0.6666666865348816,
0.3333333432674408,
0.2361265867948532
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.29258471727371216,
0,
0
],
[
0.3333333432674408,
0.9592514038085938,
0.6666666865348816
],
[
0.04074861481785774,
0.37408193945884705,
0.6666666865348816
],
[
0.7074152827262878,
0,
0
],
[
0.3333333432674408,
0.37408193945884705,
0.6666666865348816
],
[
0.6259180307388306,
0.9592514038085938,
0.6666666865348816
],
[
0.8335383534431458,
0.16646163165569305,
0.8202264904975891
],
[
0.8335383534431458,
0.6670767068862915,
0.8202264904975891
],
[
0.3329232633113861,
0.16646163165569305,
0.8202264904975891
],
[
0.00041006665560416877,
0.5002050399780273,
0.8464401364326477
]
] |
{
"a": 10.614028930664062,
"b": 10.614028930664062,
"c": 15.474334716796875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ba2Mg17
|
hard_negative
| false
| null | 0
| 0
| -0.0296
| true
|
[
"metallic"
] | null |
mp-1892
|
[
"N",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
7,
7,
7
] | 9
| 2
|
[
[
0,
0,
0.7319250106811523
],
[
0.3333333432674408,
0.6666666865348816,
0.9347416162490845
],
[
0.6666666865348816,
0.3333333432674408,
0.06525837630033493
],
[
0,
0,
0.26807495951652527
],
[
0.3333333432674408,
0.6666666865348816,
0.39859169721603394
],
[
0.6666666865348816,
0.3333333432674408,
0.6014083027839661
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 4.045620441436768,
"b": 4.045620441436768,
"c": 23.024925231933594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ba2N
|
hard_negative
| false
| null | 0
| 0
| -0.52487
| true
|
[
"metallic"
] | null |
mp-1947917
|
[
"Mg",
"In"
] |
[
12,
12,
12,
49,
49,
49
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.3602113723754883,
"b": 3.3602113723754883,
"c": 14.246541976928711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgIn
|
hard_negative
| false
| null | 0
| 0.031847
| -0.044166
| true
|
[
"metallic"
] | null |
mp-20050
|
[
"P",
"In"
] |
[
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 24
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9372664093971252
],
[
0.3333333432674408,
0.6666666865348816,
0.39606690406799316
],
[
0,
0,
0.2705997824668884
],
[
0,
0,
0.7294002175331116
],
[
0.6666666865348816,
0.3333333432674408,
0.6039330959320068
],
[
0.6666666865348816,
0.3333333432674408,
0.06273356080055237
],
[
0.518009603023529,
0.48199042677879333,
0.28090065717697144
],
[
0.518009603023529,
0.03601916506886482,
0.28090065717697144
],
[
0.9639808535575867,
0.48199042677879333,
0.28090065717697144
],
[
0.7026858329772949,
0.8513429164886475,
0.052432674914598465
],
[
0.14865708351135254,
0.8513429164886475,
0.052432674914598465
],
[
0.14865708351135254,
0.2973141670227051,
0.052432674914598465
],
[
0.18467624485492706,
0.8153237700462341,
0.6142339706420898
],
[
0.18467624485492706,
0.3693524897098541,
0.6142339706420898
],
[
0.6306474804878235,
0.8153237700462341,
0.6142339706420898
],
[
0.3693524897098541,
0.18467624485492706,
0.38576599955558777
],
[
0.8153237700462341,
0.18467624485492706,
0.38576599955558777
],
[
0.8153237700462341,
0.6306474804878235,
0.38576599955558777
],
[
0.8513429164886475,
0.14865708351135254,
0.947567343711853
],
[
0.8513429164886475,
0.7026858329772949,
0.947567343711853
],
[
0.2973141670227051,
0.14865708351135254,
0.947567343711853
],
[
0.03601916506886482,
0.518009603023529,
0.7190993428230286
],
[
0.48199042677879333,
0.518009603023529,
0.7190993428230286
],
[
0.48199042677879333,
0.9639808535575867,
0.7190993428230286
]
] |
{
"a": 7.480668544769287,
"b": 7.480668544769287,
"c": 10.113057136535645,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
InP3
|
hard_negative
| false
| null | 0
| 0.05524
| -0.123897
| true
|
[
"metallic"
] | null |
mp-20132
|
[
"In",
"Hg"
] |
[
49,
49,
49,
80,
80,
80
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.6515870094299316,
"b": 3.6515870094299316,
"c": 13.327791213989258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
InHg
|
hard_negative
| false
| null | 0
| 0
| -0.010396
| true
|
[
"metallic"
] | null |
mp-2027032
|
[
"Mn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.2923058569431305
],
[
0,
0,
0.3743607997894287
],
[
0,
0,
0.6256392002105713
],
[
0.6666666865348816,
0.3333333432674408,
0.7076941132545471
],
[
0.6666666865348816,
0.3333333432674408,
0.9589725136756897
],
[
0.3333333432674408,
0.6666666865348816,
0.04102746769785881
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.5,
0.5,
0.5
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
1,
1,
0
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
]
] |
{
"a": 5.2937822341918945,
"b": 5.2937822341918945,
"c": 12.283120155334473,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ZrMn2
|
hard_negative
| false
| null | 0
| 0
| -0.232978
| true
|
[
"metallic"
] | null |
mp-2042
|
[
"Ni",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.1945296823978424
],
[
0,
0,
0.1388036459684372
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5278630256652832
],
[
0.6666666865348816,
0.3333333432674408,
0.4721369743347168
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.8611963391304016
],
[
0.3333333432674408,
0.6666666865348816,
0.8054702877998352
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6682377457618713,
0.8341189026832581,
0.25162628293037415
],
[
0.16588112711906433,
0.8341189026832581,
0.25162628293037415
],
[
0.16588112711906433,
0.33176225423812866,
0.25162628293037415
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.33328211307525635
],
[
0.6666666865348816,
0.3333333432674408,
0.00005121000140206888
],
[
0.5007855296134949,
0.49921444058418274,
0.08170704543590546
],
[
0.9984288811683655,
0.49921444058418274,
0.08170704543590546
],
[
0.5007855296134949,
0.0015710933366790414,
0.08170704543590546
],
[
0.33490443229675293,
0.16745221614837646,
0.5849596261978149
],
[
0.8325477838516235,
0.16745221614837646,
0.5849596261978149
],
[
0.8325477838516235,
0.6650955677032471,
0.5849596261978149
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6666154861450195
],
[
0.3333333432674408,
0.6666666865348816,
0.33338454365730286
],
[
0.16745221614837646,
0.8325477838516235,
0.41504037380218506
],
[
0.6650955677032471,
0.8325477838516235,
0.41504037380218506
],
[
0.16745221614837646,
0.33490443229675293,
0.41504037380218506
],
[
0.0015710933366790414,
0.5007855296134949,
0.9182929396629333
],
[
0.49921444058418274,
0.5007855296134949,
0.9182929396629333
],
[
0.49921444058418274,
0.9984288811683655,
0.9182929396629333
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.9999487996101379
],
[
0,
0,
0.6667178869247437
],
[
0.8341189026832581,
0.16588112711906433,
0.7483736872673035
],
[
0.33176225423812866,
0.16588112711906433,
0.7483736872673035
],
[
0.8341189026832581,
0.6682377457618713,
0.7483736872673035
]
] |
{
"a": 4.903051853179932,
"b": 4.903051853179932,
"c": 23.988012313842773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
HoNi3
|
hard_negative
| false
| null | 0
| 0
| -0.421684
| true
|
[
"metallic"
] | null |
mp-20830
|
[
"Se",
"In"
] |
[
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15
| 2
|
[
[
0,
0,
0.2075130045413971
],
[
0.6666666865348816,
0.3333333432674408,
0.1258203387260437
],
[
0.6666666865348816,
0.3333333432674408,
0.5408463478088379
],
[
0.3333333432674408,
0.6666666865348816,
0.4591536521911621
],
[
0.3333333432674408,
0.6666666865348816,
0.8741796612739563
],
[
0,
0,
0.7924870252609253
],
[
0.3333333432674408,
0.6666666865348816,
0.06530166417360306
],
[
0.3333333432674408,
0.6666666865348816,
0.26803165674209595
],
[
0,
0,
0
],
[
0,
0,
0.39863499999046326
],
[
0,
0,
0.6013649702072144
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.731968343257904
],
[
0.6666666865348816,
0.3333333432674408,
0.9346983432769775
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 4.135186195373535,
"b": 4.135186195373535,
"c": 25.850608825683594,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
In2Se3
|
hard_negative
| false
| null | 0
| 0.530391
| -0.156297
| true
|
[
"metallic"
] | null |
mp-21293
|
[
"Li",
"In"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
49,
49,
49,
49,
49,
49
] | 15
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9290185570716858
],
[
0.6666666865348816,
0.3333333432674408,
0.7376481294631958
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.2623519003391266
],
[
0.3333333432674408,
0.6666666865348816,
0.07098143547773361
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5956852436065674
],
[
0,
0,
0.4043147563934326
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.8735604882240295
],
[
0,
0,
0.793106198310852
],
[
0,
0,
0.20689380168914795
],
[
0.6666666865348816,
0.3333333432674408,
0.12643952667713165
],
[
0.6666666865348816,
0.3333333432674408,
0.5402271151542664
],
[
0.3333333432674408,
0.6666666865348816,
0.45977285504341125
]
] |
{
"a": 4.72879695892334,
"b": 4.72879695892334,
"c": 14.601239204406738,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li3In2
|
hard_negative
| true
| 9
| 0
| 0
| -0.388714
| true
|
[
"li",
"metallic"
] | null |
mp-21446
|
[
"Ba",
"Pb"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 36
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.11657984554767609
],
[
0,
0,
0.21675348281860352
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.4499131739139557
],
[
0.6666666865348816,
0.3333333432674408,
0.5500867962837219
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.7832465171813965
],
[
0.3333333432674408,
0.6666666865348816,
0.8834201693534851
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6175882816314697,
0.8087941408157349,
0.10939305275678635
],
[
0.19120585918426514,
0.8087941408157349,
0.10939305275678635
],
[
0.19120585918426514,
0.3824117183685303,
0.10939305275678635
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.04907838627696037,
0.5245391726493835,
0.22394028306007385
],
[
0.47546079754829407,
0.9509215950965881,
0.22394028306007385
],
[
0.47546079754829407,
0.5245391726493835,
0.22394028306007385
],
[
0.28425493836402893,
0.14212746918201447,
0.44272637367248535
],
[
0.8578725457191467,
0.14212746918201447,
0.44272637367248535
],
[
0.8578725457191467,
0.7157450318336487,
0.44272637367248535
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.7157450318336487,
0.8578725457191467,
0.5572736263275146
],
[
0.14212746918201447,
0.28425493836402893,
0.5572736263275146
],
[
0.14212746918201447,
0.8578725457191467,
0.5572736263275146
],
[
0.9509215950965881,
0.47546079754829407,
0.7760596871376038
],
[
0.5245391726493835,
0.47546079754829407,
0.7760596871376038
],
[
0.5245391726493835,
0.04907838627696037,
0.7760596871376038
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0.3824117183685303,
0.19120585918426514,
0.8906069397926331
],
[
0.8087941408157349,
0.6175882816314697,
0.8906069397926331
],
[
0.8087941408157349,
0.19120585918426514,
0.8906069397926331
]
] |
{
"a": 7.421552658081055,
"b": 7.421552658081055,
"c": 26.113086700439453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
BaPb3
|
hard_negative
| false
| null | 0
| 0
| -0.372575
| true
|
[
"metallic"
] | null |
mp-22003
|
[
"N",
"Na"
] |
[
11,
11,
11,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 12
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.09210247546434402
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.24123086035251617
],
[
0,
0,
0.4254358112812042
],
[
1,
1,
0.5
],
[
0,
0,
0.5745642185211182
],
[
0.6666666865348816,
0.3333333432674408,
0.758769154548645
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.9078975319862366
]
] |
{
"a": 3.5988199710845947,
"b": 3.5988199710845947,
"c": 15.231897354125977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NaN3
|
general_inorganic
| false
| null | 4.0268
| 0.001714
| -0.165248
| false
| null | null |
mp-22327
|
[
"Ga",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
94,
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
] | 48
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.0453064925968647
],
[
0,
0,
0.2880268394947052
],
[
0.6666666865348816,
0.3333333432674408,
0.2041599005460739
],
[
0,
0,
0.1291734278202057
],
[
0.3333333432674408,
0.6666666865348816,
0.378639817237854
],
[
0.6666666865348816,
0.3333333432674408,
0.621360182762146
],
[
0.3333333432674408,
0.6666666865348816,
0.5374932289123535
],
[
0.6666666865348816,
0.3333333432674408,
0.4625067710876465
],
[
0,
0,
0.7119731307029724
],
[
0.3333333432674408,
0.6666666865348816,
0.9546934962272644
],
[
0,
0,
0.8708265423774719
],
[
0.3333333432674408,
0.6666666865348816,
0.7958400845527649
],
[
0.16466128826141357,
0.32932257652282715,
0.041816987097263336
],
[
0.6706774234771729,
0.8353387117385864,
0.041816987097263336
],
[
0.16466128826141357,
0.8353387117385864,
0.041816987097263336
],
[
0.502005398273468,
0.49799463152885437,
0.29151633381843567
],
[
0.042862847447395325,
0.5214314460754395,
0.12473459541797638
],
[
0.47856858372688293,
0.9571371674537659,
0.12473459541797638
],
[
0.47856858372688293,
0.5214314460754395,
0.12473459541797638
],
[
0.18809808790683746,
0.8119019269943237,
0.20859873294830322
],
[
0.6238037943840027,
0.8119019269943237,
0.20859873294830322
],
[
0.18809808790683746,
0.3761961758136749,
0.20859873294830322
],
[
0.9959892630577087,
0.49799463152885437,
0.29151633381843567
],
[
0.502005398273468,
0.004010746721178293,
0.29151633381843567
],
[
0.8313279747962952,
0.6626559495925903,
0.37515032291412354
],
[
0.33734408020973206,
0.16867204010486603,
0.37515032291412354
],
[
0.8313279747962952,
0.16867204010486603,
0.37515032291412354
],
[
0.16867204010486603,
0.8313279747962952,
0.6248496770858765
],
[
0.7095295190811157,
0.8547647595405579,
0.458067923784256
],
[
0.14523524045944214,
0.2904704809188843,
0.458067923784256
],
[
0.14523524045944214,
0.8547647595405579,
0.458067923784256
],
[
0.8547647595405579,
0.14523524045944214,
0.5419320464134216
],
[
0.2904704809188843,
0.14523524045944214,
0.5419320464134216
],
[
0.8547647595405579,
0.7095295190811157,
0.5419320464134216
],
[
0.6626559495925903,
0.8313279747962952,
0.6248496770858765
],
[
0.16867204010486603,
0.33734408020973206,
0.6248496770858765
],
[
0.49799463152885437,
0.9959892630577087,
0.7084836363792419
],
[
0.004010746721178293,
0.502005398273468,
0.7084836363792419
],
[
0.49799463152885437,
0.502005398273468,
0.7084836363792419
],
[
0.8353387117385864,
0.16466128826141357,
0.9581829905509949
],
[
0.3761961758136749,
0.18809808790683746,
0.7914012670516968
],
[
0.8119019269943237,
0.6238037943840027,
0.7914012670516968
],
[
0.8119019269943237,
0.18809808790683746,
0.7914012670516968
],
[
0.5214314460754395,
0.47856858372688293,
0.8752654194831848
],
[
0.9571371674537659,
0.47856858372688293,
0.8752654194831848
],
[
0.5214314460754395,
0.042862847447395325,
0.8752654194831848
],
[
0.32932257652282715,
0.16466128826141357,
0.9581829905509949
],
[
0.8353387117385864,
0.6706774234771729,
0.9581829905509949
]
] |
{
"a": 6.184007167816162,
"b": 6.184007167816162,
"c": 28.08850860595703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
PuGa3
|
hard_negative
| false
| null | 0
| 0.021946
| -0.476862
| true
|
[
"metallic"
] | null |
mp-22452
|
[
"Co",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
94,
94,
94,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.14639799296855927
],
[
0.6666666865348816,
0.3333333432674408,
0.18693533539772034
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.47973132133483887
],
[
0.3333333432674408,
0.6666666865348816,
0.5202686786651611
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.813064694404602
],
[
0,
0,
0.8536019921302795
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.3331960141658783
],
[
0.6666666865348816,
0.3333333432674408,
0.00013733333616983145
],
[
0.49889400601387024,
0.9977880120277405,
0.08268299698829651
],
[
0.49889400601387024,
0.5011060237884521,
0.08268299698829651
],
[
0.0022120000794529915,
0.5011060237884521,
0.08268299698829651
],
[
0.6644546389579773,
0.832227349281311,
0.2506503462791443
],
[
0.16777266561985016,
0.3355453312397003,
0.2506503462791443
],
[
0.16777266561985016,
0.832227349281311,
0.2506503462791443
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6665293574333191
],
[
0.3333333432674408,
0.6666666865348816,
0.3334706723690033
],
[
0.16556066274642944,
0.3311213254928589,
0.4160163402557373
],
[
0.16556066274642944,
0.8344393372535706,
0.4160163402557373
],
[
0.6688786745071411,
0.8344393372535706,
0.4160163402557373
],
[
0.3311213254928589,
0.16556066274642944,
0.5839836597442627
],
[
0.8344393372535706,
0.6688786745071411,
0.5839836597442627
],
[
0.8344393372535706,
0.16556066274642944,
0.5839836597442627
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.9998626708984375
],
[
0,
0,
0.6668040156364441
],
[
0.832227349281311,
0.6644546389579773,
0.7493496537208557
],
[
0.832227349281311,
0.16777266561985016,
0.7493496537208557
],
[
0.3355453312397003,
0.16777266561985016,
0.7493496537208557
],
[
0.9977880120277405,
0.49889400601387024,
0.9173169732093811
],
[
0.5011060237884521,
0.0022120000794529915,
0.9173169732093811
],
[
0.5011060237884521,
0.49889400601387024,
0.9173169732093811
]
] |
{
"a": 4.75430154800415,
"b": 4.75430154800415,
"c": 24.33013343811035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
PuCo3
|
hard_negative
| false
| null | 0
| 0.336828
| 0.262047
| true
|
[
"metallic"
] | null |
mp-22881
|
[
"Cl",
"Cd"
] |
[
48,
48,
48,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.0787067636847496
],
[
0,
0,
0.2546265721321106
],
[
0.3333333432674408,
0.6666666865348816,
0.4120400846004486
],
[
0.6666666865348816,
0.3333333432674408,
0.587959885597229
],
[
0,
0,
0.7453734278678894
],
[
0.3333333432674408,
0.6666666865348816,
0.9212932586669922
]
] |
{
"a": 3.857208013534546,
"b": 3.857208013534546,
"c": 18.317235946655273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CdCl2
|
general_inorganic
| false
| null | 3.5244
| 0
| -1.274516
| false
|
[
"halide"
] | null |
mp-23174
|
[
"Cl",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
75,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 72
| 2
|
[
[
0.7452808618545532,
0.49056172370910645,
0.6101974248886108
],
[
0.7452808618545532,
0.2547191381454468,
0.6101974248886108
],
[
0.5094382762908936,
0.2547191381454468,
0.6101974248886108
],
[
0.8238950371742249,
0.4119475185871124,
0.05646921694278717
],
[
0.5880524516105652,
0.17610494792461395,
0.05646921694278717
],
[
0.5880524516105652,
0.4119475185871124,
0.05646921694278717
],
[
0.4119475185871124,
0.8238950371742249,
0.943530797958374
],
[
0.4119475185871124,
0.5880524516105652,
0.943530797958374
],
[
0.17610494792461395,
0.5880524516105652,
0.943530797958374
],
[
0.49056172370910645,
0.7452808618545532,
0.3898025453090668
],
[
0.2547191381454468,
0.5094382762908936,
0.3898025453090668
],
[
0.2547191381454468,
0.7452808618545532,
0.3898025453090668
],
[
0.07861419022083282,
0.15722838044166565,
0.27686411142349243
],
[
0.07861419022083282,
0.9213858246803284,
0.27686411142349243
],
[
0.842771589756012,
0.9213858246803284,
0.27686411142349243
],
[
0.15722838044166565,
0.07861419022083282,
0.7231358885765076
],
[
0.9213858246803284,
0.842771589756012,
0.7231358885765076
],
[
0.9213858246803284,
0.07861419022083282,
0.7231358885765076
],
[
0.5103591680526733,
0.020718393847346306,
0.6117731928825378
],
[
0.5103591680526733,
0.4896408021450043,
0.6117731928825378
],
[
0.9792816042900085,
0.4896408021450043,
0.6117731928825378
],
[
0.35405173897743225,
0.17702586948871613,
0.054893504828214645
],
[
0.8229741454124451,
0.6459482908248901,
0.054893504828214645
],
[
0.8229741454124451,
0.17702586948871613,
0.054893504828214645
],
[
0.560628354549408,
0.43937164545059204,
0.9485490918159485
],
[
0.560628354549408,
0.12125671654939651,
0.9485490918159485
],
[
0.8787432909011841,
0.43937164545059204,
0.9485490918159485
],
[
0.4545900523662567,
0.22729502618312836,
0.7181175947189331
],
[
0.7727049589157104,
0.22729502618312836,
0.7181175947189331
],
[
0.7727049589157104,
0.5454099774360657,
0.7181175947189331
],
[
0.894515872001648,
0.10548411309719086,
0.8250930905342102
],
[
0.894515872001648,
0.7890318036079407,
0.8250930905342102
],
[
0.2109682261943817,
0.10548411309719086,
0.8250930905342102
],
[
0.12236510962247849,
0.5611825585365295,
0.8415735960006714
],
[
0.43881744146347046,
0.5611825585365295,
0.8415735960006714
],
[
0.43881744146347046,
0.8776348829269409,
0.8415735960006714
],
[
0.17702586948871613,
0.35405173897743225,
0.9451065063476562
],
[
0.17702586948871613,
0.8229741454124451,
0.9451065063476562
],
[
0.6459482908248901,
0.8229741454124451,
0.9451065063476562
],
[
0.020718393847346306,
0.5103591680526733,
0.38822683691978455
],
[
0.4896408021450043,
0.9792816042900085,
0.38822683691978455
],
[
0.4896408021450043,
0.5103591680526733,
0.38822683691978455
],
[
0.22729502618312836,
0.7727049589157104,
0.2818824350833893
],
[
0.22729502618312836,
0.4545900523662567,
0.2818824350833893
],
[
0.5454099774360657,
0.7727049589157104,
0.2818824350833893
],
[
0.12125671654939651,
0.560628354549408,
0.051450908184051514
],
[
0.43937164545059204,
0.560628354549408,
0.051450908184051514
],
[
0.43937164545059204,
0.8787432909011841,
0.051450908184051514
],
[
0.5611825585365295,
0.43881744146347046,
0.1584264189004898
],
[
0.5611825585365295,
0.12236510962247849,
0.1584264189004898
],
[
0.8776348829269409,
0.43881744146347046,
0.1584264189004898
],
[
0.7890318036079407,
0.894515872001648,
0.1749069094657898
],
[
0.10548411309719086,
0.894515872001648,
0.1749069094657898
],
[
0.10548411309719086,
0.2109682261943817,
0.1749069094657898
],
[
0.8436925411224365,
0.687385082244873,
0.27843981981277466
],
[
0.8436925411224365,
0.15630747377872467,
0.27843981981277466
],
[
0.31261494755744934,
0.15630747377872467,
0.27843981981277466
],
[
0.687385082244873,
0.8436925411224365,
0.7215601801872253
],
[
0.15630747377872467,
0.31261494755744934,
0.7215601801872253
],
[
0.15630747377872467,
0.8436925411224365,
0.7215601801872253
],
[
0.8939616680145264,
0.10603830963373184,
0.6152157783508301
],
[
0.8939616680145264,
0.7879233956336975,
0.6152157783508301
],
[
0.21207661926746368,
0.10603830963373184,
0.6152157783508301
],
[
0.7879233956336975,
0.8939616680145264,
0.3847842514514923
],
[
0.10603830963373184,
0.8939616680145264,
0.3847842514514923
],
[
0.10603830963373184,
0.21207661926746368,
0.3847842514514923
],
[
0.22784923017024994,
0.7721507549285889,
0.4917597472667694
],
[
0.22784923017024994,
0.4556984603404999,
0.4917597472667694
],
[
0.5443015694618225,
0.7721507549285889,
0.4917597472667694
],
[
0.4556984603404999,
0.22784923017024994,
0.5082402229309082
],
[
0.7721507549285889,
0.22784923017024994,
0.5082402229309082
],
[
0.7721507549285889,
0.5443015694618225,
0.5082402229309082
]
] |
{
"a": 10.291973114013672,
"b": 10.291973114013672,
"c": 21.622121810913086,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ReCl3
|
general_inorganic
| false
| null | 0.9668
| 0
| -0.77142
| false
|
[
"halide"
] | null |
mp-23210
|
[
"Mg",
"Cl"
] |
[
12,
12,
12,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.2580665349960327
],
[
0.6666666865348816,
0.3333333432674408,
0.07526679337024689
],
[
0.6666666865348816,
0.3333333432674408,
0.5913998484611511
],
[
0.3333333432674408,
0.6666666865348816,
0.4086001217365265
],
[
0.3333333432674408,
0.6666666865348816,
0.9247332215309143
],
[
0,
0,
0.7419334650039673
]
] |
{
"a": 3.638134241104126,
"b": 3.638134241104126,
"c": 18.186559677124023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MgCl2
|
general_inorganic
| false
| null | 5.6168
| 0
| -2.25545
| false
|
[
"halide"
] | null |
mp-23229
|
[
"Cl",
"Fe"
] |
[
26,
26,
26,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.07547620683908463
],
[
0,
0,
0.25785714387893677
],
[
0.3333333432674408,
0.6666666865348816,
0.4088095426559448
],
[
0.6666666865348816,
0.3333333432674408,
0.5911904573440552
],
[
0,
0,
0.7421428561210632
],
[
0.3333333432674408,
0.6666666865348816,
0.9245237708091736
]
] |
{
"a": 3.526339054107666,
"b": 3.526339054107666,
"c": 18.274656295776367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
FeCl2
|
hard_negative
| false
| null | 0.0357
| 0.021833
| -1.125789
| false
|
[
"halide"
] | null |
mp-23240
|
[
"Cl",
"Co"
] |
[
27,
27,
27,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.07415122538805008
],
[
0,
0,
0.2591820955276489
],
[
0.3333333432674408,
0.6666666865348816,
0.4074845612049103
],
[
0.6666666865348816,
0.3333333432674408,
0.5925154685974121
],
[
0,
0,
0.7408179044723511
],
[
0.3333333432674408,
0.6666666865348816,
0.9258487820625305
]
] |
{
"a": 3.547905921936035,
"b": 3.547905921936035,
"c": 17.775285720825195,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CoCl2
|
hard_negative
| false
| null | 0.0843
| 0
| -0.942769
| false
|
[
"halide"
] | null |
mp-23290
|
[
"Cl",
"Pt"
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 54
| 2
|
[
[
0.08449281752109528,
0.16898563504219055,
0.8475061655044556
],
[
0.08449281752109528,
0.9155071973800659,
0.8475061655044556
],
[
0.8310143947601318,
0.9155071973800659,
0.8475061655044556
],
[
0.16898563504219055,
0.08449281752109528,
0.15249381959438324
],
[
0.9155071973800659,
0.8310143947601318,
0.15249381959438324
],
[
0.9155071973800659,
0.08449281752109528,
0.15249381959438324
],
[
0.7511594891548157,
0.5023189783096313,
0.18083952367305756
],
[
0.7511594891548157,
0.24884051084518433,
0.18083952367305756
],
[
0.49768102169036865,
0.24884051084518433,
0.18083952367305756
],
[
0.8356522917747498,
0.4178261458873749,
0.48582714796066284
],
[
0.5821738243103027,
0.16434769332408905,
0.48582714796066284
],
[
0.5821738243103027,
0.4178261458873749,
0.48582714796066284
],
[
0.4178261458873749,
0.8356522917747498,
0.5141728520393372
],
[
0.4178261458873749,
0.5821738243103027,
0.5141728520393372
],
[
0.16434769332408905,
0.5821738243103027,
0.5141728520393372
],
[
0.5023189783096313,
0.7511594891548157,
0.8191604614257812
],
[
0.24884051084518433,
0.49768102169036865,
0.8191604614257812
],
[
0.24884051084518433,
0.7511594891548157,
0.8191604614257812
],
[
0.5799687504768372,
0.9133020639419556,
0.6666666865348816
],
[
0.3333333432674408,
0.42003127932548523,
0.6666666865348816
],
[
0.08669793605804443,
0.6666666865348816,
0.6666666865348816
],
[
0.08669793605804443,
0.42003127932548523,
0.6666666865348816
],
[
0.3333333432674408,
0.9133020639419556,
0.6666666865348816
],
[
0.5799687504768372,
0.6666666865348816,
0.6666666865348816
],
[
0.08248285949230194,
0.9175171256065369,
0.2964652180671692
],
[
0.08248285949230194,
0.16496571898460388,
0.2964652180671692
],
[
0.8350343108177185,
0.9175171256065369,
0.2964652180671692
],
[
0.16496571898460388,
0.08248285949230194,
0.7035347819328308
],
[
0.9175171256065369,
0.08248285949230194,
0.7035347819328308
],
[
0.9175171256065369,
0.8350343108177185,
0.7035347819328308
],
[
0.24663540720939636,
0.24663540720939636,
0
],
[
0,
0.753364622592926,
0
],
[
0.753364622592926,
0,
0
],
[
0.753364622592926,
0.753364622592926,
0
],
[
0,
0.24663540720939636,
0
],
[
0.24663540720939636,
0,
0
],
[
0.7491495013237,
0.25085046887397766,
0.6297985315322876
],
[
0.7491495013237,
0.4982990324497223,
0.6297985315322876
],
[
0.5017009377479553,
0.25085046887397766,
0.6297985315322876
],
[
0.8316323757171631,
0.41581618785858154,
0.036868128925561905
],
[
0.5841838121414185,
0.41581618785858154,
0.036868128925561905
],
[
0.5841838121414185,
0.16836762428283691,
0.036868128925561905
],
[
0.9133020639419556,
0.5799687504768372,
0.3333333432674408
],
[
0.6666666865348816,
0.08669793605804443,
0.3333333432674408
],
[
0.42003127932548523,
0.3333333432674408,
0.3333333432674408
],
[
0.42003127932548523,
0.08669793605804443,
0.3333333432674408
],
[
0.6666666865348816,
0.5799687504768372,
0.3333333432674408
],
[
0.9133020639419556,
0.3333333432674408,
0.3333333432674408
],
[
0.41581618785858154,
0.5841838121414185,
0.963131844997406
],
[
0.41581618785858154,
0.8316323757171631,
0.963131844997406
],
[
0.16836762428283691,
0.5841838121414185,
0.963131844997406
],
[
0.4982990324497223,
0.7491495013237,
0.3702014684677124
],
[
0.25085046887397766,
0.7491495013237,
0.3702014684677124
],
[
0.25085046887397766,
0.5017009377479553,
0.3702014684677124
]
] |
{
"a": 13.238953590393066,
"b": 13.238953590393066,
"c": 9.082725524902344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
PtCl2
|
general_inorganic
| false
| null | 1.7917
| 0
| -0.475064
| false
|
[
"halide"
] | null |
mp-23306
|
[
"Cu",
"I"
] |
[
29,
29,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53
] | 12
| 2
|
[
[
0,
0,
0.12298499792814255
],
[
0.6666666865348816,
0.3333333432674408,
0.21034833788871765
],
[
0.6666666865348816,
0.3333333432674408,
0.45631831884384155
],
[
0.3333333432674408,
0.6666666865348816,
0.5436816811561584
],
[
0.3333333432674408,
0.6666666865348816,
0.7896516919136047
],
[
0,
0,
0.8770149946212769
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 4.414831638336182,
"b": 4.414831638336182,
"c": 20.513307571411133,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CuI
|
hard_negative
| false
| null | 0
| 0.256366
| -0.087051
| true
|
[
"halide",
"metallic"
] | null |
mp-2331
|
[
"B",
"Mo"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
42,
42,
42,
42,
42,
42
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.15166430175304413
],
[
0,
0,
0.18166902661323547
],
[
0,
0,
0.33210283517837524
],
[
0.6666666865348816,
0.3333333432674408,
0.0012304832926020026
],
[
0.3333333432674408,
0.6666666865348816,
0.48499763011932373
],
[
0.6666666865348816,
0.3333333432674408,
0.5150023698806763
],
[
0.6666666865348816,
0.3333333432674408,
0.6654362082481384
],
[
0.3333333432674408,
0.6666666865348816,
0.33456382155418396
],
[
0,
0,
0.8183309435844421
],
[
0.3333333432674408,
0.6666666865348816,
0.8483356833457947
],
[
0.3333333432674408,
0.6666666865348816,
0.9987695217132568
],
[
0,
0,
0.6678971648216248
],
[
0.6666666865348816,
0.3333333432674408,
0.2576804757118225
],
[
0,
0,
0.07565286010503769
],
[
0.3333333432674408,
0.6666666865348816,
0.5910137891769409
],
[
0.6666666865348816,
0.3333333432674408,
0.4089861810207367
],
[
0,
0,
0.9243471622467041
],
[
0.3333333432674408,
0.6666666865348816,
0.7423195242881775
]
] |
{
"a": 3.0148024559020996,
"b": 3.0148024559020996,
"c": 20.8775577545166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
B2Mo
|
hard_negative
| false
| null | 0
| 0
| -0.448641
| true
|
[
"metallic"
] | null |
mp-2425174
|
[
"Ru",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 18
| 2
|
[
[
0,
0,
0.13156282901763916
],
[
0.6666666865348816,
0.3333333432674408,
0.20177049934864044
],
[
0.6666666865348816,
0.3333333432674408,
0.46489617228507996
],
[
0.3333333432674408,
0.6666666865348816,
0.5351038575172424
],
[
0.3333333432674408,
0.6666666865348816,
0.7982295155525208
],
[
0,
0,
0.8684371709823608
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
1,
1,
0.5
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0,
0.5,
0
],
[
0.5,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.5,
0.5,
0
]
] |
{
"a": 5.185512542724609,
"b": 5.185512542724609,
"c": 13.02835750579834,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
PuRu2
|
hard_negative
| false
| null | 0
| 0.497212
| 0.497212
| true
|
[
"metallic"
] | null |
mp-2451
|
[
"Al",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 36
| 2
|
[
[
0,
0,
0.7827721834182739
],
[
0.3333333432674408,
0.6666666865348816,
0.8838945031166077
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.11610551178455353
],
[
0,
0,
0.21722781658172607
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.44943884015083313
],
[
0.6666666865348816,
0.3333333432674408,
0.5505611300468445
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.8112091422080994,
0.6224182844161987,
0.8897154927253723
],
[
0.8112091422080994,
0.18879084289073944,
0.8897154927253723
],
[
0.3775816857814789,
0.18879084289073944,
0.8897154927253723
],
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.522124171257019,
0.47787582874298096,
0.7769511938095093
],
[
0.522124171257019,
0.04424835368990898,
0.7769511938095093
],
[
0.9557516574859619,
0.47787582874298096,
0.7769511938095093
],
[
0.47787582874298096,
0.9557516574859619,
0.22304882109165192
],
[
0.47787582874298096,
0.522124171257019,
0.22304882109165192
],
[
0.04424835368990898,
0.522124171257019,
0.22304882109165192
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.18879084289073944,
0.8112091422080994,
0.11028451472520828
],
[
0.18879084289073944,
0.3775816857814789,
0.11028451472520828
],
[
0.6224182844161987,
0.8112091422080994,
0.11028451472520828
],
[
0.14454248547554016,
0.2890849709510803,
0.5563821792602539
],
[
0.14454248547554016,
0.8554574847221375,
0.5563821792602539
],
[
0.7109150290489197,
0.8554574847221375,
0.5563821792602539
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0.8554574847221375,
0.14454248547554016,
0.4436178505420685
],
[
0.8554574847221375,
0.7109150290489197,
0.4436178505420685
],
[
0.2890849709510803,
0.14454248547554016,
0.4436178505420685
]
] |
{
"a": 6.202235698699951,
"b": 6.202235698699951,
"c": 20.963468551635742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
YAl3
|
hard_negative
| false
| null | 0
| 0.011893
| -0.462627
| true
|
[
"metallic"
] | null |
mp-25210
|
[
"O",
"Ni"
] |
[
28,
28,
28,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.06537432968616486
],
[
0,
0,
0.26795899868011475
],
[
0.3333333432674408,
0.6666666865348816,
0.39870765805244446
],
[
0.6666666865348816,
0.3333333432674408,
0.6012923121452332
],
[
0,
0,
0.7320410013198853
],
[
0.3333333432674408,
0.6666666865348816,
0.9346256852149963
]
] |
{
"a": 2.799757957458496,
"b": 2.799757957458496,
"c": 14.38338565826416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NiO2
|
general_inorganic
| false
| null | 1.6001
| 0.129827
| -0.684312
| false
|
[
"oxide"
] | null |
mp-25274
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 33
| 2
|
[
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.5,
0,
0.5
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.9607646465301514,
0.4803823232650757,
0.23431433737277985
],
[
0.14704899489879608,
0.29409798979759216,
0.09901899844408035
],
[
0.5196176767349243,
0.03923533484339714,
0.23431433737277985
],
[
0.7059019804000854,
0.8529509902000427,
0.09901899844408035
],
[
0.14704899489879608,
0.8529509902000427,
0.09901899844408035
],
[
0.5196176767349243,
0.4803823232650757,
0.23431433737277985
],
[
0.3333333432674408,
0.6666666865348816,
0.9087956547737122
],
[
0.3333333432674408,
0.6666666865348816,
0.42453765869140625
],
[
0.627431333065033,
0.8137156963348389,
0.5676476955413818
],
[
0.8137156963348389,
0.627431333065033,
0.43235233426094055
],
[
0.18628433346748352,
0.37256866693496704,
0.5676476955413818
],
[
0.37256866693496704,
0.18628433346748352,
0.43235233426094055
],
[
0.8137156963348389,
0.18628433346748352,
0.43235233426094055
],
[
0.18628433346748352,
0.8137156963348389,
0.5676476955413818
],
[
0,
0,
0.24212899804115295
],
[
0,
0,
0.7578709721565247
],
[
0.29409798979759216,
0.14704899489879608,
0.9009810090065002
],
[
0.4803823232650757,
0.9607646465301514,
0.7656856775283813
],
[
0.8529509902000427,
0.7059019804000854,
0.9009810090065002
],
[
0.03923533484339714,
0.5196176767349243,
0.7656856775283813
],
[
0.4803823232650757,
0.5196176767349243,
0.7656856775283813
],
[
0.8529509902000427,
0.14704899489879608,
0.9009810090065002
],
[
0.6666666865348816,
0.3333333432674408,
0.5754623413085938
],
[
0.6666666865348816,
0.3333333432674408,
0.09120433032512665
]
] |
{
"a": 6.164278030395508,
"b": 6.164278030395508,
"c": 14.54617977142334,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Mo3O8
|
hard_negative
| false
| null | 0
| 0.324486
| -1.627552
| true
|
[
"oxide",
"metallic"
] | null |
mp-25349
|
[
"O",
"Mo"
] |
[
42,
42,
42,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.24203599989414215
],
[
0.6666666865348816,
0.3333333432674408,
0.09129733592271805
],
[
0.6666666865348816,
0.3333333432674408,
0.5753693580627441
],
[
0.3333333432674408,
0.6666666865348816,
0.42463067173957825
],
[
0.3333333432674408,
0.6666666865348816,
0.9087026715278625
],
[
0,
0,
0.757964015007019
]
] |
{
"a": 2.9582183361053467,
"b": 2.9582183361053467,
"c": 15.516823768615723,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MoO2
|
hard_negative
| false
| null | 0
| 0.417724
| -1.603831
| true
|
[
"oxide",
"metallic"
] | null |
mp-25375
|
[
"O",
"W"
] |
[
74,
74,
74,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.23626700043678284
],
[
0.6666666865348816,
0.3333333432674408,
0.09706633538007736
],
[
0.6666666865348816,
0.3333333432674408,
0.5696003437042236
],
[
0.3333333432674408,
0.6666666865348816,
0.43039965629577637
],
[
0.3333333432674408,
0.6666666865348816,
0.902933657169342
],
[
0,
0,
0.7637330293655396
]
] |
{
"a": 3.240586042404175,
"b": 3.240586042404175,
"c": 14.084936141967773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
WO2
|
general_inorganic
| false
| null | 1.9916
| 0.269232
| -1.767434
| false
|
[
"oxide"
] | null |
mp-25378
|
[
"O",
"Cu"
] |
[
29,
29,
29,
8,
8,
8,
8,
8,
8
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.06820133328437805
],
[
0,
0,
0.26513200998306274
],
[
0.3333333432674408,
0.6666666865348816,
0.40153467655181885
],
[
0.6666666865348816,
0.3333333432674408,
0.5984653234481812
],
[
0,
0,
0.7348679900169373
],
[
0.3333333432674408,
0.6666666865348816,
0.9317986369132996
]
] |
{
"a": 2.9446680545806885,
"b": 2.9446680545806885,
"c": 13.685035705566406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CuO2
|
hard_negative
| false
| null | 0
| 0.18012
| -0.529778
| true
|
[
"oxide",
"metallic"
] | null |
mp-2544
|
[
"Be",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
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,
4,
4,
4,
4,
4
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8290203809738159
],
[
0.3333333432674408,
0.6666666865348816,
0.5043129920959473
],
[
0,
0,
0.16235369443893433
],
[
0,
0,
0.8376463055610657
],
[
0.6666666865348816,
0.3333333432674408,
0.4956870377063751
],
[
0.6666666865348816,
0.3333333432674408,
0.17097963392734528
],
[
0.3333333432674408,
0.6666666865348816,
0.06980407983064651
],
[
0.3333333432674408,
0.6666666865348816,
0.2635292708873749
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.6200079917907715,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.9533413052558899,
0.1666666716337204
],
[
0.046658702194690704,
0.3799920380115509,
0.1666666716337204
],
[
0.046658702194690704,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.3799920380115509,
0.1666666716337204
],
[
0.6200079917907715,
0.9533413052558899,
0.1666666716337204
],
[
0.16555851697921753,
0.8344414830207825,
0.9912221431732178
],
[
0.16555851697921753,
0.33111703395843506,
0.9912221431732178
],
[
0.6688829660415649,
0.8344414830207825,
0.9912221431732178
],
[
0.9977836608886719,
0.49889183044433594,
0.342111200094223
],
[
0.5011081695556641,
0.49889183044433594,
0.342111200094223
],
[
0.5011081695556641,
0.0022163132671266794,
0.342111200094223
],
[
0,
0,
0.4031374156475067
],
[
0,
0,
0.5968626141548157
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.2866746187210083,
0,
0.5
],
[
0,
0.2866746187210083,
0.5
],
[
0.7133253812789917,
0.7133253812789917,
0.5
],
[
0.7133253812789917,
0,
0.5
],
[
0,
0.7133253812789917,
0.5
],
[
0.2866746187210083,
0.2866746187210083,
0.5
],
[
0.8322252035140991,
0.16777482628822327,
0.32455548644065857
],
[
0.8322252035140991,
0.6644503474235535,
0.32455548644065857
],
[
0.33554965257644653,
0.16777482628822327,
0.32455548644065857
],
[
0.6644503474235535,
0.8322252035140991,
0.6754445433616638
],
[
0.16777482628822327,
0.8322252035140991,
0.6754445433616638
],
[
0.16777482628822327,
0.33554965257644653,
0.6754445433616638
],
[
0.6666666865348816,
0.3333333432674408,
0.7364707589149475
],
[
0.6666666865348816,
0.3333333432674408,
0.9301959276199341
],
[
0.5,
0,
0
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0.9533413052558899,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.6200079917907715,
0.8333333134651184
],
[
0.3799920380115509,
0.046658702194690704,
0.8333333134651184
],
[
0.3799920380115509,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.046658702194690704,
0.8333333134651184
],
[
0.9533413052558899,
0.6200079917907715,
0.8333333134651184
],
[
0.49889183044433594,
0.5011081695556641,
0.6578888297080994
],
[
0.49889183044433594,
0.9977836608886719,
0.6578888297080994
],
[
0.0022163132671266794,
0.5011081695556641,
0.6578888297080994
],
[
0.33111703395843506,
0.16555851697921753,
0.00877785962074995
],
[
0.8344414830207825,
0.16555851697921753,
0.00877785962074995
],
[
0.8344414830207825,
0.6688829660415649,
0.00877785962074995
]
] |
{
"a": 7.522115707397461,
"b": 7.522115707397461,
"c": 10.987469673156738,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Zr2Be17
|
hard_negative
| false
| null | 0
| 0
| -0.237251
| true
|
[
"metallic"
] | null |
mp-2584
|
[
"Fe",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
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
] | 36
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.19131901860237122
],
[
0,
0,
0.14201432466506958
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.524652361869812
],
[
0.6666666865348816,
0.3333333432674408,
0.4753476679325104
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.8579856753349304
],
[
0.3333333432674408,
0.6666666865348816,
0.8086810111999512
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.0005650133243761957
],
[
0,
0,
0.3327683210372925
],
[
0.16813825070858002,
0.33627650141716003,
0.25295427441596985
],
[
0.6637235283851624,
0.8318617343902588,
0.25295427441596985
],
[
0.16813825070858002,
0.8318617343902588,
0.25295427441596985
],
[
0.4985284209251404,
0.5014715790748596,
0.08037906885147095
],
[
0.4985284209251404,
0.9970568418502808,
0.08037906885147095
],
[
0.0029431600123643875,
0.5014715790748596,
0.08037906885147095
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.3338983356952667
],
[
0.6666666865348816,
0.3333333432674408,
0.6661016345024109
],
[
0.834804892539978,
0.6696098446846008,
0.5862876176834106
],
[
0.33039018511772156,
0.16519509255886078,
0.5862876176834106
],
[
0.834804892539978,
0.16519509255886078,
0.5862876176834106
],
[
0.16519509255886078,
0.834804892539978,
0.41371241211891174
],
[
0.16519509255886078,
0.33039018511772156,
0.41371241211891174
],
[
0.6696098446846008,
0.834804892539978,
0.41371241211891174
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.6672316789627075
],
[
0.3333333432674408,
0.6666666865348816,
0.9994350075721741
],
[
0.5014715790748596,
0.0029431600123643875,
0.919620931148529
],
[
0.9970568418502808,
0.4985284209251404,
0.919620931148529
],
[
0.5014715790748596,
0.4985284209251404,
0.919620931148529
],
[
0.8318617343902588,
0.16813825070858002,
0.7470457553863525
],
[
0.8318617343902588,
0.6637235283851624,
0.7470457553863525
],
[
0.33627650141716003,
0.16813825070858002,
0.7470457553863525
]
] |
{
"a": 5.173840045928955,
"b": 5.173840045928955,
"c": 24.353065490722656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TbFe3
|
hard_negative
| false
| null | 0
| 0
| -0.053523
| true
|
[
"metallic"
] | null |
mp-2588
|
[
"Co",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
0,
0,
0.13969500362873077
],
[
0.6666666865348816,
0.3333333432674408,
0.19363833963871002
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4730283319950104
],
[
0.3333333432674408,
0.6666666865348816,
0.5269716382026672
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.8063616752624512
],
[
0,
0,
0.8603050112724304
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.9977326393127441,
0.49886631965637207,
0.08102833479642868
],
[
0.5011336803436279,
0.002267333446070552,
0.08102833479642868
],
[
0.5011336803436279,
0.49886631965637207,
0.08102833479642868
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.3319416642189026
],
[
0.3333333432674408,
0.6666666865348816,
0.0013916667085140944
],
[
0.16553300619125366,
0.3310660123825073,
0.2523050010204315
],
[
0.6689339876174927,
0.8344669938087463,
0.2523050010204315
],
[
0.16553300619125366,
0.8344669938087463,
0.2523050010204315
],
[
0.6643993258476257,
0.8321996927261353,
0.4143616557121277
],
[
0.16780033707618713,
0.33560067415237427,
0.4143616557121277
],
[
0.16780033707618713,
0.8321996927261353,
0.4143616557121277
],
[
1,
1,
0.5
],
[
0,
0,
0.665274977684021
],
[
0,
0,
0.3347249925136566
],
[
0.8321996927261353,
0.6643993258476257,
0.5856383442878723
],
[
0.33560067415237427,
0.16780033707618713,
0.5856383442878723
],
[
0.8321996927261353,
0.16780033707618713,
0.5856383442878723
],
[
0.3310660123825073,
0.16553300619125366,
0.7476950287818909
],
[
0.8344669938087463,
0.6689339876174927,
0.7476950287818909
],
[
0.8344669938087463,
0.16553300619125366,
0.7476950287818909
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.9986083507537842
],
[
0.6666666865348816,
0.3333333432674408,
0.6680583357810974
],
[
0.49886631965637207,
0.9977326393127441,
0.9189716577529907
],
[
0.002267333446070552,
0.5011336803436279,
0.9189716577529907
],
[
0.49886631965637207,
0.5011336803436279,
0.9189716577529907
]
] |
{
"a": 4.994140148162842,
"b": 4.994140148162842,
"c": 24.37828826904297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
YCo3
|
hard_negative
| false
| null | 0
| 0.050554
| -0.066665
| true
|
[
"metallic"
] | null |
mp-2647067
|
[
"H",
"La"
] |
[
57,
57,
57,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 63
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.5044583082199097
],
[
0.6666666865348816,
0.3333333432674408,
0.16220833361148834
],
[
0.5043983459472656,
0.4956016540527344,
0.761467695236206
],
[
0.8289350271224976,
0.17106500267982483,
0.9051989912986755
],
[
0.5043983459472656,
0.008796666748821735,
0.761467695236206
],
[
0.8289350271224976,
0.6578699946403503,
0.9051989912986755
],
[
0.9912033081054688,
0.4956016540527344,
0.761467695236206
],
[
0.34213000535964966,
0.17106500267982483,
0.9051989912986755
],
[
0.4591936767101288,
0.9183873534202576,
0.8036643266677856
],
[
0.874139666557312,
0.748279333114624,
0.863002359867096
],
[
0.08161266893148422,
0.5408063530921936,
0.8036643266677856
],
[
0.251720666885376,
0.125860333442688,
0.863002359867096
],
[
0.4591936767101288,
0.5408063530921936,
0.8036643266677856
],
[
0.874139666557312,
0.125860333442688,
0.863002359867096
],
[
0.78151535987854,
0.6666666865348816,
0.6666666865348816
],
[
0.8851513266563416,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.44818198680877686,
0
],
[
0,
0.5518180131912231,
0
],
[
0.5518180131912231,
0.5518180131912231,
0
],
[
0.44818198680877686,
0.44818198680877686,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.8377916812896729
],
[
0.3333333432674408,
0.6666666865348816,
0.49554166197776794
],
[
0.17106500267982483,
0.8289350271224976,
0.09480100125074387
],
[
0.4956016540527344,
0.5043983459472656,
0.23853233456611633
],
[
0.17106500267982483,
0.34213000535964966,
0.09480100125074387
],
[
0.4956016540527344,
0.9912033081054688,
0.23853233456611633
],
[
0.6578699946403503,
0.8289350271224976,
0.09480100125074387
],
[
0.008796666748821735,
0.5043983459472656,
0.23853233456611633
],
[
0.125860333442688,
0.251720666885376,
0.13699766993522644
],
[
0.5408063530921936,
0.08161266893148422,
0.19633567333221436
],
[
0.748279333114624,
0.874139666557312,
0.13699766993522644
],
[
0.9183873534202576,
0.4591936767101288,
0.19633567333221436
],
[
0.125860333442688,
0.874139666557312,
0.13699766993522644
],
[
0.5408063530921936,
0.4591936767101288,
0.19633567333221436
],
[
0.44818198680877686,
0,
0
],
[
0.5518180131912231,
0,
0
],
[
0.6666666865348816,
0.78151535987854,
0.3333333432674408
],
[
0.6666666865348816,
0.8851513266563416,
0.3333333432674408
],
[
0.21848466992378235,
0.8851513266563416,
0.3333333432674408
],
[
0.11484866589307785,
0.78151535987854,
0.3333333432674408
],
[
0,
0,
0.17112499475479126
],
[
0,
0,
0.8288750052452087
],
[
0.837731659412384,
0.16226834058761597,
0.42813432216644287
],
[
0.16226834058761597,
0.837731659412384,
0.5718656778335571
],
[
0.837731659412384,
0.6754633188247681,
0.42813432216644287
],
[
0.16226834058761597,
0.32453668117523193,
0.5718656778335571
],
[
0.32453668117523193,
0.16226834058761597,
0.42813432216644287
],
[
0.6754633188247681,
0.837731659412384,
0.5718656778335571
],
[
0.7925270199775696,
0.5850539803504944,
0.47033101320266724
],
[
0.2074729949235916,
0.4149459898471832,
0.5296689867973328
],
[
0.4149459898471832,
0.2074729949235916,
0.47033101320266724
],
[
0.5850539803504944,
0.7925270199775696,
0.5296689867973328
],
[
0.7925270199775696,
0.2074729949235916,
0.47033101320266724
],
[
0.2074729949235916,
0.7925270199775696,
0.5296689867973328
],
[
0.11484866589307785,
0.3333333432674408,
0.3333333432674408
],
[
0.21848466992378235,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.11484866589307785,
0.6666666865348816
],
[
0.3333333432674408,
0.21848466992378235,
0.6666666865348816
],
[
0.8851513266563416,
0.21848466992378235,
0.6666666865348816
],
[
0.78151535987854,
0.11484866589307785,
0.6666666865348816
]
] |
{
"a": 7.31082010269165,
"b": 7.31082010269165,
"c": 13.1062593460083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LaH20
|
hard_negative
| false
| null | 0
| 0.253175
| 0.122634
| true
|
[
"metallic"
] | null |
mp-2686
|
[
"N",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
7,
7,
7
] | 9
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.0647415742278099
],
[
0,
0,
0.2685917615890503
],
[
0.3333333432674408,
0.6666666865348816,
0.3980748951435089
],
[
0.6666666865348816,
0.3333333432674408,
0.6019250750541687
],
[
0,
0,
0.7314082384109497
],
[
0.3333333432674408,
0.6666666865348816,
0.9352584481239319
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 3.6031296253204346,
"b": 3.6031296253204346,
"c": 19.279651641845703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ca2N
|
hard_negative
| false
| null | 0
| 0
| -0.897721
| true
|
[
"metallic"
] | null |
mp-2699
|
[
"Si",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 18
| 2
|
[
[
0,
0,
0.9200807213783264
],
[
0.3333333432674408,
0.6666666865348816,
0.7465859055519104
],
[
0.6666666865348816,
0.3333333432674408,
0.2534140646457672
],
[
0,
0,
0.07991926372051239
],
[
0.3333333432674408,
0.6666666865348816,
0.586747407913208
],
[
0.6666666865348816,
0.3333333432674408,
0.413252592086792
],
[
0.6666666865348816,
0.3333333432674408,
0.986801028251648
],
[
0.6666666865348816,
0.3333333432674408,
0.6798655986785889
],
[
0.3333333432674408,
0.6666666865348816,
0.8489828109741211
],
[
0,
0,
0.8176838755607605
],
[
0.3333333432674408,
0.6666666865348816,
0.32013437151908875
],
[
0.3333333432674408,
0.6666666865348816,
0.013198956847190857
],
[
0,
0,
0.1823161542415619
],
[
0.6666666865348816,
0.3333333432674408,
0.1510171890258789
],
[
0,
0,
0.6534677147865295
],
[
0,
0,
0.34653228521347046
],
[
0.6666666865348816,
0.3333333432674408,
0.5156494975090027
],
[
0.3333333432674408,
0.6666666865348816,
0.4843505024909973
]
] |
{
"a": 3.8696088790893555,
"b": 3.8696088790893555,
"c": 30.347774505615234,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CaSi2
|
hard_negative
| false
| null | 0
| 0
| -0.426871
| true
|
[
"metallic"
] | null |
mp-2700
|
[
"Si",
"Ca"
] |
[
20,
20,
20,
14,
14,
14,
14,
14,
14
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.13649378716945648
],
[
0,
0,
0.19683955609798431
],
[
0.3333333432674408,
0.6666666865348816,
0.4698271155357361
],
[
0.6666666865348816,
0.3333333432674408,
0.5301728844642639
],
[
0,
0,
0.8031604290008545
],
[
0.3333333432674408,
0.6666666865348816,
0.8635061979293823
]
] |
{
"a": 3.838261365890503,
"b": 3.838261365890503,
"c": 15.835539817810059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CaSi2
|
hard_negative
| false
| null | 0
| 0.003067
| -0.423804
| true
|
[
"metallic"
] | null |
mp-27396
|
[
"Cl",
"Ni"
] |
[
28,
28,
28,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.25986552238464355
],
[
0.6666666865348816,
0.3333333432674408,
0.07346780598163605
],
[
0.6666666865348816,
0.3333333432674408,
0.593198835849762
],
[
0.3333333432674408,
0.6666666865348816,
0.40680113434791565
],
[
0.3333333432674408,
0.6666666865348816,
0.9265322089195251
],
[
0,
0,
0.7401344776153564
]
] |
{
"a": 3.4714441299438477,
"b": 3.4714441299438477,
"c": 17.872846603393555,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NiCl2
|
hard_negative
| false
| null | 0
| 0
| -0.983499
| true
|
[
"halide",
"metallic"
] | null |
mp-27410
|
[
"P",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.043467093259096146
],
[
0,
0,
0.28986623883247375
],
[
0.6666666865348816,
0.3333333432674408,
0.19993892312049866
],
[
0,
0,
0.13339440524578094
],
[
0.3333333432674408,
0.6666666865348816,
0.37680041790008545
],
[
0.6666666865348816,
0.3333333432674408,
0.6231995820999146
],
[
0.3333333432674408,
0.6666666865348816,
0.5332722663879395
],
[
0.6666666865348816,
0.3333333432674408,
0.46672773361206055
],
[
0,
0,
0.7101337313652039
],
[
0.3333333432674408,
0.6666666865348816,
0.956532895565033
],
[
0,
0,
0.8666055798530579
],
[
0.3333333432674408,
0.6666666865348816,
0.800061047077179
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.23740820586681366
],
[
0.3333333432674408,
0.6666666865348816,
0.09592512995004654
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5707415342330933
],
[
0,
0,
0.42925846576690674
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.9040748476982117
],
[
0.6666666865348816,
0.3333333432674408,
0.7625917792320251
]
] |
{
"a": 3.983712911605835,
"b": 3.983712911605835,
"c": 35.6788215637207,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Sn4P3
|
hard_negative
| false
| null | 0
| 0.012069
| 0.008158
| true
|
[
"metallic"
] | null |
mp-27440
|
[
"Cl",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9567543864250183
],
[
0.6666666865348816,
0.3333333432674408,
0.7099123001098633
],
[
0.3333333432674408,
0.6666666865348816,
0.2900877296924591
],
[
0.3333333432674408,
0.6666666865348816,
0.04324561730027199
],
[
0,
0,
0.6234210729598999
],
[
0,
0,
0.3765789568424225
],
[
0,
0,
0.8928877115249634
],
[
0.3333333432674408,
0.6666666865348816,
0.7737789154052734
],
[
0.6666666865348816,
0.3333333432674408,
0.22622105479240417
],
[
1,
0,
0.10711227357387543
],
[
0.3333333432674408,
0.6666666865348816,
0.559554398059845
],
[
0.6666666865348816,
0.3333333432674408,
0.44044560194015503
]
] |
{
"a": 3.444960117340088,
"b": 3.444960117340088,
"c": 27.172405242919922,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ZrCl
|
hard_negative
| false
| null | 0
| 0
| -1.476961
| true
|
[
"halide",
"metallic"
] | null |
mp-27484
|
[
"O",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
81,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.0447140634059906
],
[
0,
0,
0.2886192798614502
],
[
0,
0,
0.12151282280683517
],
[
0.6666666865348816,
0.3333333432674408,
0.21182051301002502
],
[
0.3333333432674408,
0.6666666865348816,
0.3780474066734314
],
[
0.6666666865348816,
0.3333333432674408,
0.6219525933265686
],
[
0.6666666865348816,
0.3333333432674408,
0.4548461437225342
],
[
0.3333333432674408,
0.6666666865348816,
0.5451538562774658
],
[
0,
0,
0.7113807201385498
],
[
0.3333333432674408,
0.6666666865348816,
0.9552859663963318
],
[
0.3333333432674408,
0.6666666865348816,
0.7881794571876526
],
[
0,
0,
0.8784871697425842
],
[
0.3333333432674408,
0.6666666865348816,
0.0831579938530922
],
[
0.3333333432674408,
0.6666666865348816,
0.2501753270626068
],
[
0,
0,
0.4164913296699524
],
[
0,
0,
0.5835086703300476
],
[
0.6666666865348816,
0.3333333432674408,
0.7498246431350708
],
[
0.6666666865348816,
0.3333333432674408,
0.916841983795166
]
] |
{
"a": 3.541266918182373,
"b": 3.541266918182373,
"c": 39.37473678588867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Tl2O
|
general_inorganic
| false
| null | 0.5717
| 0
| -0.814092
| false
|
[
"oxide"
] | null |
mp-27505
|
[
"Fe",
"Sn"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | 30
| 2
|
[
[
0.49286165833473206,
0.5071383118629456,
0.11361392587423325
],
[
0.49286165833473206,
0.9857233166694641,
0.11361392587423325
],
[
0.014276663772761822,
0.5071383118629456,
0.11361392587423325
],
[
0.6523900032043457,
0.8261950016021729,
0.21971940994262695
],
[
0.17380499839782715,
0.8261950016021729,
0.21971940994262695
],
[
0.17380499839782715,
0.3476099967956543,
0.21971940994262695
],
[
0.15952832996845245,
0.8404716849327087,
0.44694724678993225
],
[
0.15952832996845245,
0.3190566599369049,
0.44694724678993225
],
[
0.6809433102607727,
0.8404716849327087,
0.44694724678993225
],
[
0.3190566599369049,
0.15952832996845245,
0.5530527234077454
],
[
0.8404716849327087,
0.15952832996845245,
0.5530527234077454
],
[
0.8404716849327087,
0.6809433102607727,
0.5530527234077454
],
[
0.8261950016021729,
0.17380499839782715,
0.780280590057373
],
[
0.8261950016021729,
0.6523900032043457,
0.780280590057373
],
[
0.3476099967956543,
0.17380499839782715,
0.780280590057373
],
[
0.9857233166694641,
0.49286165833473206,
0.8863860964775085
],
[
0.5071383118629456,
0.49286165833473206,
0.8863860964775085
],
[
0.5071383118629456,
0.014276663772761822,
0.8863860964775085
],
[
0,
0,
0.1046462208032608
],
[
0.6666666865348816,
0.3333333432674408,
0.2286871075630188
],
[
0,
0,
0.330296128988266
],
[
0.6666666865348816,
0.3333333432674408,
0.003037206595763564
],
[
0.6666666865348816,
0.3333333432674408,
0.4379795491695404
],
[
0.3333333432674408,
0.6666666865348816,
0.5620204210281372
],
[
0.6666666865348816,
0.3333333432674408,
0.6636294722557068
],
[
0.3333333432674408,
0.6666666865348816,
0.3363705277442932
],
[
0.3333333432674408,
0.6666666865348816,
0.7713128924369812
],
[
0,
0,
0.8953537940979004
],
[
0.3333333432674408,
0.6666666865348816,
0.9969627857208252
],
[
0,
0,
0.6697039008140564
]
] |
{
"a": 5.327251434326172,
"b": 5.327251434326172,
"c": 20.00287628173828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Fe3Sn2
|
hard_negative
| false
| null | 0
| 0.000448
| -0.001732
| true
|
[
"metallic"
] | null |
mp-27507
|
[
"Cl",
"Sc"
] |
[
21,
21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.12414233386516571
],
[
0,
0,
0.2091909945011139
],
[
0.3333333432674408,
0.6666666865348816,
0.4574756622314453
],
[
0.6666666865348816,
0.3333333432674408,
0.5425243377685547
],
[
0,
0,
0.7908089756965637
],
[
0.3333333432674408,
0.6666666865348816,
0.8758576512336731
],
[
0.3333333432674408,
0.6666666865348816,
0.26419568061828613
],
[
0.3333333432674408,
0.6666666865348816,
0.06913767009973526
],
[
0,
0,
0.5975289940834045
],
[
0,
0,
0.40247100591659546
],
[
0.6666666865348816,
0.3333333432674408,
0.930862307548523
],
[
0.6666666865348816,
0.3333333432674408,
0.7358043193817139
]
] |
{
"a": 3.4948320388793945,
"b": 3.4948320388793945,
"c": 29.735519409179688,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ScCl
|
hard_negative
| false
| null | 0
| 0.021389
| -1.587241
| true
|
[
"halide",
"metallic"
] | null |
mp-27587
|
[
"Li",
"Pb"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
82,
82,
82,
82,
82,
82,
82,
82,
82
] | 33
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.2460649609565735
],
[
0,
0,
0.08726837486028671
],
[
0.6666666865348816,
0.3333333432674408,
0.15591877698898315
],
[
0.3333333432674408,
0.6666666865348816,
0.02986937016248703
],
[
0.3333333432674408,
0.6666666865348816,
0.30346396565437317
],
[
0,
0,
0.27379339933395386
],
[
0.6666666865348816,
0.3333333432674408,
0.05953994393348694
],
[
0,
0,
0.17741456627845764
],
[
0.3333333432674408,
0.6666666865348816,
0.5793982744216919
],
[
0.6666666865348816,
0.3333333432674408,
0.4206016957759857
],
[
0.3333333432674408,
0.6666666865348816,
0.48925212025642395
],
[
0,
0,
0.36320269107818604
],
[
0,
0,
0.636797308921814
],
[
0.6666666865348816,
0.3333333432674408,
0.6071267127990723
],
[
0.3333333432674408,
0.6666666865348816,
0.39287328720092773
],
[
0.6666666865348816,
0.3333333432674408,
0.5107479095458984
],
[
0,
0,
0.9127316474914551
],
[
0.3333333432674408,
0.6666666865348816,
0.7539350390434265
],
[
0,
0,
0.8225854635238647
],
[
0.6666666865348816,
0.3333333432674408,
0.6965360641479492
],
[
0.6666666865348816,
0.3333333432674408,
0.9701306223869324
],
[
0.3333333432674408,
0.6666666865348816,
0.9404600858688354
],
[
0,
1,
0.7262066006660461
],
[
0.3333333432674408,
0.6666666865348816,
0.8440812230110168
],
[
0.3333333432674408,
0.6666666865348816,
0.21482998132705688
],
[
0.3333333432674408,
0.6666666865348816,
0.11850335448980331
],
[
0,
0,
0
],
[
0,
0,
0.5481632947921753
],
[
0,
0,
0.4518366754055023
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.8814966678619385
],
[
0.6666666865348816,
0.3333333432674408,
0.7851700186729431
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
]
] |
{
"a": 4.731977939605713,
"b": 4.731977939605713,
"c": 31.933942794799805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li8Pb3
|
hard_negative
| true
| 24
| 0
| 0
| -0.327893
| true
|
[
"li",
"metallic"
] | null |
mp-27607
|
[
"Se",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 21
| 2
|
[
[
0,
0,
0.2886737883090973
],
[
0.6666666865348816,
0.3333333432674408,
0.044659554958343506
],
[
0,
0,
0.1459563672542572
],
[
0.6666666865348816,
0.3333333432674408,
0.1873769760131836
],
[
0.6666666865348816,
0.3333333432674408,
0.6220071315765381
],
[
0.3333333432674408,
0.6666666865348816,
0.3779928982257843
],
[
0.6666666865348816,
0.3333333432674408,
0.4792896807193756
],
[
0.3333333432674408,
0.6666666865348816,
0.520710289478302
],
[
0.3333333432674408,
0.6666666865348816,
0.9553404450416565
],
[
0,
0,
0.7113262414932251
],
[
0.3333333432674408,
0.6666666865348816,
0.8126230239868164
],
[
0,
0,
0.8540436625480652
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.08071218430995941
],
[
0.3333333432674408,
0.6666666865348816,
0.2526211440563202
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.414045512676239
],
[
0,
0,
0.585954487323761
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.7473788261413574
],
[
0.6666666865348816,
0.3333333432674408,
0.9192878007888794
]
] |
{
"a": 4.285221099853516,
"b": 4.285221099853516,
"c": 41.65045928955078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Bi4Se3
|
hard_negative
| false
| null | 0
| 0.006719
| -0.303336
| true
|
[
"metallic"
] | null |
mp-27638
|
[
"Ni",
"I"
] |
[
28,
28,
28,
53,
53,
53,
53,
53,
53
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.2604615390300751
],
[
0.6666666865348816,
0.3333333432674408,
0.07287178188562393
],
[
0.6666666865348816,
0.3333333432674408,
0.5937948822975159
],
[
0.3333333432674408,
0.6666666865348816,
0.40620511770248413
],
[
0.3333333432674408,
0.6666666865348816,
0.9271281957626343
],
[
0,
0,
0.7395384311676025
]
] |
{
"a": 3.954986810684204,
"b": 3.954986810684204,
"c": 21.024240493774414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
NiI2
|
hard_negative
| false
| null | 0
| 0
| -0.380275
| true
|
[
"halide",
"metallic"
] | null |
mp-2764
|
[
"Ni",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 36
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.19544337689876556
],
[
0,
0,
0.13788996636867523
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.5287767052650452
],
[
0.6666666865348816,
0.3333333432674408,
0.47122329473495483
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.8621100187301636
],
[
0.3333333432674408,
0.6666666865348816,
0.8045566082000732
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.1677909791469574,
0.8322089910507202,
0.2528998851776123
],
[
0.1677909791469574,
0.3355819582939148,
0.2528998851776123
],
[
0.6644180417060852,
0.8322089910507202,
0.2528998851776123
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0,
0,
0.332119345664978
],
[
0.6666666865348816,
0.3333333432674408,
0.001213996671140194
],
[
0.4988756775856018,
0.9977513551712036,
0.0804334431886673
],
[
0.4988756775856018,
0.5011243224143982,
0.0804334431886673
],
[
0.0022486266680061817,
0.5011243224143982,
0.0804334431886673
],
[
0.8344576358795166,
0.1655423492193222,
0.5862331986427307
],
[
0.8344576358795166,
0.6689152717590332,
0.5862331986427307
],
[
0.3310846984386444,
0.1655423492193222,
0.5862331986427307
],
[
1,
1,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.6654526591300964
],
[
0.3333333432674408,
0.6666666865348816,
0.33454734086990356
],
[
0.1655423492193222,
0.3310846984386444,
0.4137667715549469
],
[
0.1655423492193222,
0.8344576358795166,
0.4137667715549469
],
[
0.6689152717590332,
0.8344576358795166,
0.4137667715549469
],
[
0.5011243224143982,
0.4988756775856018,
0.9195665717124939
],
[
0.5011243224143982,
0.0022486266680061817,
0.9195665717124939
],
[
0.9977513551712036,
0.4988756775856018,
0.9195665717124939
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.9987860321998596
],
[
0,
1,
0.667880654335022
],
[
0.8322089910507202,
0.6644180417060852,
0.7471001148223877
],
[
0.8322089910507202,
0.1677909791469574,
0.7471001148223877
],
[
0.3355819582939148,
0.1677909791469574,
0.7471001148223877
]
] |
{
"a": 5.003434181213379,
"b": 5.003434181213379,
"c": 24.86884880065918,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LaNi3
|
hard_negative
| false
| null | 0
| 0.001762
| -0.323666
| true
|
[
"metallic"
] | null |
mp-27679
|
[
"Br",
"La"
] |
[
57,
57,
57,
57,
57,
57,
35,
35,
35,
35,
35,
35
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.21344032883644104
],
[
0,
0,
0.11989299952983856
],
[
0.3333333432674408,
0.6666666865348816,
0.5467736721038818
],
[
0.6666666865348816,
0.3333333432674408,
0.45322632789611816
],
[
0,
0,
0.8801069855690002
],
[
0.3333333432674408,
0.6666666865348816,
0.7865596413612366
],
[
0.3333333432674408,
0.6666666865348816,
0.2740926742553711
],
[
0.3333333432674408,
0.6666666865348816,
0.059240665286779404
],
[
0,
0,
0.6074259877204895
],
[
0,
0,
0.3925740122795105
],
[
0.6666666865348816,
0.3333333432674408,
0.9407593607902527
],
[
0.6666666865348816,
0.3333333432674408,
0.7259073257446289
]
] |
{
"a": 4.132090091705322,
"b": 4.132090091705322,
"c": 31.90367889404297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LaBr
|
hard_negative
| false
| null | 0
| 0.097368
| -1.534323
| true
|
[
"halide",
"metallic"
] | null |
mp-27705
|
[
"Li",
"Si"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
14,
14,
14,
14,
14,
14
] | 18
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.025668006390333176
],
[
0.3333333432674408,
0.6666666865348816,
0.30766531825065613
],
[
0.6666666865348816,
0.3333333432674408,
0.12828578054904938
],
[
0,
0,
0.20504754781723022
],
[
0,
0,
0.3590013384819031
],
[
0,
0,
0.6409986615180969
],
[
0.3333333432674408,
0.6666666865348816,
0.461619108915329
],
[
0.6666666865348816,
0.3333333432674408,
0.5383808612823486
],
[
0.6666666865348816,
0.3333333432674408,
0.6923346519470215
],
[
0.6666666865348816,
0.3333333432674408,
0.9743319749832153
],
[
0,
0,
0.7949524521827698
],
[
0.3333333432674408,
0.6666666865348816,
0.8717142343521118
],
[
0,
0,
0.06146664172410965
],
[
0.6666666865348816,
0.3333333432674408,
0.27186667919158936
],
[
0.6666666865348816,
0.3333333432674408,
0.39479997754096985
],
[
0.3333333432674408,
0.6666666865348816,
0.6052000522613525
],
[
0.3333333432674408,
0.6666666865348816,
0.7281333208084106
],
[
0,
0,
0.938533365726471
]
] |
{
"a": 4.3419389724731445,
"b": 4.3419389724731445,
"c": 18.397287368774414,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li2Si
|
hard_negative
| true
| 12
| 0
| 0.042997
| -0.189427
| true
|
[
"li",
"metallic"
] | null |
mp-27771
|
[
"Br",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 66
| 2
|
[
[
0.06498099118471146,
0.5324904918670654,
0.08225149661302567
],
[
0.46750950813293457,
0.9350190162658691,
0.08225149661302567
],
[
0.46750950813293457,
0.5324904918670654,
0.08225149661302567
],
[
0.19915716350078583,
0.800842821598053,
0.25108182430267334
],
[
0.6016857028007507,
0.800842821598053,
0.25108182430267334
],
[
0.19915716350078583,
0.39831432700157166,
0.25108182430267334
],
[
0.7316476702690125,
0.8658238053321838,
0.41558483242988586
],
[
0.13417616486549377,
0.26835232973098755,
0.41558483242988586
],
[
0.13417616486549377,
0.8658238053321838,
0.41558483242988586
],
[
0.8658238053321838,
0.13417616486549377,
0.5844151973724365
],
[
0.26835232973098755,
0.13417616486549377,
0.5844151973724365
],
[
0.8658238053321838,
0.7316476702690125,
0.5844151973724365
],
[
0.39831432700157166,
0.19915716350078583,
0.7489181756973267
],
[
0.800842821598053,
0.6016857028007507,
0.7489181756973267
],
[
0.800842821598053,
0.19915716350078583,
0.7489181756973267
],
[
0.5324904918670654,
0.46750950813293457,
0.9177485108375549
],
[
0.9350190162658691,
0.46750950813293457,
0.9177485108375549
],
[
0.5324904918670654,
0.06498099118471146,
0.9177485108375549
],
[
0.3333333432674408,
0.6666666865348816,
0.033630017191171646
],
[
0.3333333432674408,
0.6666666865348816,
0.29970332980155945
],
[
0,
0,
0.21661922335624695
],
[
0.6666666865348816,
0.3333333432674408,
0.11671410501003265
],
[
0.3283730745315552,
0.1641865372657776,
0.047358959913253784
],
[
0.8358134627342224,
0.6716269254684448,
0.047358959913253784
],
[
0.4992319643497467,
0.9984639286994934,
0.20811213552951813
],
[
0.0015360533725470304,
0.5007680058479309,
0.20811213552951813
],
[
0.4992319643497467,
0.5007680058479309,
0.20811213552951813
],
[
0.1674346923828125,
0.8325653076171875,
0.12522119283676147
],
[
0.1674346923828125,
0.334869384765625,
0.12522119283676147
],
[
0.665130615234375,
0.8325653076171875,
0.12522119283676147
],
[
0.8308532238006592,
0.6617063879966736,
0.285974383354187
],
[
0.33829358220100403,
0.16914679110050201,
0.285974383354187
],
[
0.8308532238006592,
0.16914679110050201,
0.285974383354187
],
[
0.8358134627342224,
0.1641865372657776,
0.047358959913253784
],
[
0,
0,
0.36696335673332214
],
[
0,
0,
0.6330366730690002
],
[
0.6666666865348816,
0.3333333432674408,
0.5499525666236877
],
[
0.3333333432674408,
0.6666666865348816,
0.45004743337631226
],
[
0.9950397610664368,
0.4975198805332184,
0.3806923031806946
],
[
0.502480149269104,
0.004960253369063139,
0.3806923031806946
],
[
0.1658986359834671,
0.3317972719669342,
0.5414454936981201
],
[
0.6682026982307434,
0.8341013789176941,
0.5414454936981201
],
[
0.1658986359834671,
0.8341013789176941,
0.5414454936981201
],
[
0.8341013789176941,
0.1658986359834671,
0.45855453610420227
],
[
0.8341013789176941,
0.6682026982307434,
0.45855453610420227
],
[
0.3317972719669342,
0.1658986359834671,
0.45855453610420227
],
[
0.4975198805332184,
0.9950397610664368,
0.6193076968193054
],
[
0.004960253369063139,
0.502480149269104,
0.6193076968193054
],
[
0.4975198805332184,
0.502480149269104,
0.6193076968193054
],
[
0.502480149269104,
0.4975198805332184,
0.3806923031806946
],
[
0.6666666865348816,
0.3333333432674408,
0.7002967000007629
],
[
0.6666666865348816,
0.3333333432674408,
0.9663699865341187
],
[
0.3333333432674408,
0.6666666865348816,
0.8832858800888062
],
[
0,
0,
0.7833807468414307
],
[
0.6617063879966736,
0.8308532238006592,
0.714025616645813
],
[
0.16914679110050201,
0.33829358220100403,
0.714025616645813
],
[
0.8325653076171875,
0.665130615234375,
0.8747788071632385
],
[
0.334869384765625,
0.1674346923828125,
0.8747788071632385
],
[
0.8325653076171875,
0.1674346923828125,
0.8747788071632385
],
[
0.5007680058479309,
0.4992319643497467,
0.7918878793716431
],
[
0.5007680058479309,
0.0015360533725470304,
0.7918878793716431
],
[
0.9984639286994934,
0.4992319643497467,
0.7918878793716431
],
[
0.1641865372657776,
0.3283730745315552,
0.9526410102844238
],
[
0.6716269254684448,
0.8358134627342224,
0.9526410102844238
],
[
0.1641865372657776,
0.8358134627342224,
0.9526410102844238
],
[
0.16914679110050201,
0.8308532238006592,
0.714025616645813
]
] |
{
"a": 7.150642395019531,
"b": 7.150642395019531,
"c": 41.09285354614258,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Nb3Br8
|
hard_negative
| false
| null | 0.0307
| 0
| -1.317601
| false
|
[
"halide"
] | null |
mp-27772
|
[
"Nb",
"I"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | 66
| 2
|
[
[
0.20382773876190186,
0.7961722612380981,
0.25066080689430237
],
[
0.46283891797065735,
0.5371610522270203,
0.08267251402139664
],
[
0.5923445224761963,
0.7961722612380981,
0.25066080689430237
],
[
0.46283891797065735,
0.9256778359413147,
0.08267251402139664
],
[
0.0743221566081047,
0.5371610522270203,
0.08267251402139664
],
[
0.20382773876190186,
0.4076554775238037,
0.25066080689430237
],
[
0.8704944252967834,
0.12950558960437775,
0.5839941501617432
],
[
0.12950558960437775,
0.8704944252967834,
0.41600584983825684
],
[
0.2590111792087555,
0.12950558960437775,
0.5839941501617432
],
[
0.12950558960437775,
0.2590111792087555,
0.41600584983825684
],
[
0.7409887909889221,
0.8704944252967834,
0.41600584983825684
],
[
0.8704944252967834,
0.7409887909889221,
0.5839941501617432
],
[
0.5371610522270203,
0.46283891797065735,
0.9173274636268616
],
[
0.7961722612380981,
0.20382773876190186,
0.7493391633033752
],
[
0.9256778359413147,
0.46283891797065735,
0.9173274636268616
],
[
0.7961722612380981,
0.5923445224761963,
0.7493391633033752
],
[
0.4076554775238037,
0.20382773876190186,
0.7493391633033752
],
[
0.5371610522270203,
0.0743221566081047,
0.9173274636268616
],
[
0.1676829308271408,
0.832317054271698,
0.12654615938663483
],
[
0.8360180258750916,
0.6720360517501831,
0.04706511273980141
],
[
0.83064866065979,
0.16935135424137115,
0.2862682342529297
],
[
0.3387027084827423,
0.16935135424137115,
0.2862682342529297
],
[
0.3333333432674408,
0.6666666865348816,
0.30048832297325134
],
[
0.4989837408065796,
0.5010162591934204,
0.20678716897964478
],
[
0.4989837408065796,
0.9979674816131592,
0.20678716897964478
],
[
0.3333333432674408,
0.6666666865348816,
0.03284500539302826
],
[
0.8360180258750916,
0.16398198902606964,
0.04706511273980141
],
[
0.3279639780521393,
0.16398198902606964,
0.04706511273980141
],
[
0.002032520016655326,
0.5010162591934204,
0.20678716897964478
],
[
0.83064866065979,
0.6612973213195801,
0.2862682342529297
],
[
0.6646341681480408,
0.832317054271698,
0.12654615938663483
],
[
0.1676829308271408,
0.3353658616542816,
0.12654615938663483
],
[
0,
0,
0.21642495691776276
],
[
0.6666666865348816,
0.3333333432674408,
0.11690837144851685
],
[
0.8343495726585388,
0.1656504124403,
0.45987948775291443
],
[
0.5026847124099731,
0.005369366612285376,
0.3803984522819519
],
[
0.49731531739234924,
0.5026847124099731,
0.6196015477180481
],
[
0.005369366612285376,
0.5026847124099731,
0.6196015477180481
],
[
0,
0,
0.6338216662406921
],
[
0.1656504124403,
0.8343495726585388,
0.5401204824447632
],
[
0.1656504124403,
0.3313008248806,
0.5401204824447632
],
[
0,
0,
0.36617833375930786
],
[
0.5026847124099731,
0.49731531739234924,
0.3803984522819519
],
[
0.9946306347846985,
0.49731531739234924,
0.3803984522819519
],
[
0.6686992049217224,
0.8343495726585388,
0.5401204824447632
],
[
0.49731531739234924,
0.9946306347846985,
0.6196015477180481
],
[
0.3313008248806,
0.1656504124403,
0.45987948775291443
],
[
0.8343495726585388,
0.6686992049217224,
0.45987948775291443
],
[
0.6666666865348816,
0.3333333432674408,
0.5497583150863647
],
[
0.3333333432674408,
0.6666666865348816,
0.45024171471595764
],
[
0.5010162591934204,
0.4989837408065796,
0.7932128310203552
],
[
0.16935135424137115,
0.3387027084827423,
0.7137317657470703
],
[
0.16398198902606964,
0.8360180258750916,
0.9529348611831665
],
[
0.6720360517501831,
0.8360180258750916,
0.9529348611831665
],
[
0.6666666865348816,
0.3333333432674408,
0.9671549797058105
],
[
0.832317054271698,
0.1676829308271408,
0.8734538555145264
],
[
0.832317054271698,
0.6646341681480408,
0.8734538555145264
],
[
0.6666666865348816,
0.3333333432674408,
0.6995116472244263
],
[
0.16935135424137115,
0.83064866065979,
0.7137317657470703
],
[
0.6612973213195801,
0.83064866065979,
0.7137317657470703
],
[
0.3353658616542816,
0.1676829308271408,
0.8734538555145264
],
[
0.16398198902606964,
0.3279639780521393,
0.9529348611831665
],
[
0.9979674816131592,
0.4989837408065796,
0.7932128310203552
],
[
0.5010162591934204,
0.002032520016655326,
0.7932128310203552
],
[
0.3333333432674408,
0.6666666865348816,
0.8830916285514832
],
[
0,
0,
0.7835750579833984
]
] |
{
"a": 7.698825836181641,
"b": 7.698825836181641,
"c": 43.23820495605469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Nb3I8
|
hard_negative
| false
| null | 0.0677
| 0
| -0.797844
| false
|
[
"halide"
] | null |
mp-27814
|
[
"C",
"S"
] |
[
6,
6,
6,
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
] | 45
| 2
|
[
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.79490065574646,
0.5898013114929199,
0.42861780524253845
],
[
0.4101986885070801,
0.20509934425354004,
0.42861780524253845
],
[
0.5898013114929199,
0.79490065574646,
0.5713822245597839
],
[
0.20509934425354004,
0.79490065574646,
0.5713822245597839
],
[
0.20509934425354004,
0.4101986885070801,
0.5713822245597839
],
[
0.6362814903259277,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.9696148037910461,
0.6666666865348816
],
[
0.03038519248366356,
0.36371853947639465,
0.6666666865348816
],
[
0.03038519248366356,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.36371853947639465,
0.6666666865348816
],
[
0.6362814903259277,
0.9696148037910461,
0.6666666865348816
],
[
0,
0,
0.3694164752960205
],
[
0,
0,
0.6305835247039795
],
[
0.79490065574646,
0.20509934425354004,
0.42861780524253845
],
[
0.46156731247901917,
0.9231346249580383,
0.7619511485099792
],
[
0.07686535269021988,
0.5384326577186584,
0.7619511485099792
],
[
0.2564679682254791,
0.12823398411273956,
0.9047155380249023
],
[
0.8717660307884216,
0.12823398411273956,
0.9047155380249023
],
[
0.8717660307884216,
0.7435320019721985,
0.9047155380249023
],
[
0.30294814705848694,
0,
0
],
[
0,
0.30294814705848694,
0
],
[
0.6970518827438354,
0.6970518827438354,
0
],
[
0.6970518827438354,
0,
0
],
[
0,
0.6970518827438354,
0
],
[
0.30294814705848694,
0.30294814705848694,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.7027497887611389
],
[
0.6666666865348816,
0.3333333432674408,
0.9639168381690979
],
[
0.46156731247901917,
0.5384326577186584,
0.7619511485099792
],
[
0.12823398411273956,
0.2564679682254791,
0.09528446942567825
],
[
0.7435320019721985,
0.8717660307884216,
0.09528446942567825
],
[
0.9231346249580383,
0.46156731247901917,
0.23804886639118195
],
[
0.5384326577186584,
0.46156731247901917,
0.23804886639118195
],
[
0.5384326577186584,
0.07686535269021988,
0.23804886639118195
],
[
0.9696148037910461,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.6362814903259277,
0.3333333432674408
],
[
0.36371853947639465,
0.03038519248366356,
0.3333333432674408
],
[
0.36371853947639465,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.03038519248366356,
0.3333333432674408
],
[
0.9696148037910461,
0.6362814903259277,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.03608313575387001
],
[
0.3333333432674408,
0.6666666865348816,
0.2972502112388611
],
[
0.12823398411273956,
0.8717660307884216,
0.09528446942567825
]
] |
{
"a": 10.943706512451172,
"b": 10.943706512451172,
"c": 11.858926773071289,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CS14
|
general_inorganic
| false
| null | 2.5569
| 0.056117
| 0.056117
| false
|
[
"sulfide"
] | null |
mp-27923
|
[
"Cl",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0,
0,
0.2153649926185608
],
[
0.6666666865348816,
0.3333333432674408,
0.11796833574771881
],
[
0.6666666865348816,
0.3333333432674408,
0.5486983060836792
],
[
0.3333333432674408,
0.6666666865348816,
0.4513016641139984
],
[
0.3333333432674408,
0.6666666865348816,
0.8820316791534424
],
[
0,
0,
0.7846350073814392
],
[
0.3333333432674408,
0.6666666865348816,
0.05770166590809822
],
[
0.3333333432674408,
0.6666666865348816,
0.2756316661834717
],
[
0,
0,
0.3910349905490875
],
[
0,
0,
0.6089649796485901
],
[
0.6666666865348816,
0.3333333432674408,
0.7243683338165283
],
[
0.6666666865348816,
0.3333333432674408,
0.9422983527183533
]
] |
{
"a": 3.770020008087158,
"b": 3.770020008087158,
"c": 28.87018394470215,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TbCl
|
hard_negative
| false
| null | 0
| 0.07182
| -1.674011
| true
|
[
"halide",
"metallic"
] | null |
mp-27924
|
[
"Br",
"Tb"
] |
[
65,
65,
65,
65,
65,
65,
35,
35,
35,
35,
35,
35
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.21237468719482422
],
[
0,
0,
0.12095864862203598
],
[
0.3333333432674408,
0.6666666865348816,
0.5457080006599426
],
[
0.6666666865348816,
0.3333333432674408,
0.454291969537735
],
[
0,
0,
0.8790413737297058
],
[
0.3333333432674408,
0.6666666865348816,
0.7876253128051758
],
[
0.3333333432674408,
0.6666666865348816,
0.2751489579677582
],
[
0.3333333432674408,
0.6666666865348816,
0.05818438529968262
],
[
0,
0,
0.608482301235199
],
[
0,
0,
0.3915177285671234
],
[
0.6666666865348816,
0.3333333432674408,
0.9418156147003174
],
[
0.6666666865348816,
0.3333333432674408,
0.7248510718345642
]
] |
{
"a": 3.826993465423584,
"b": 3.826993465423584,
"c": 30.22459602355957,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
TbBr
|
hard_negative
| false
| null | 0
| 0.011478
| -1.490636
| true
|
[
"halide",
"metallic"
] | null |
mp-27929
|
[
"Cl",
"La"
] |
[
57,
57,
57,
57,
57,
57,
17,
17,
17,
17,
17,
17
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.12071633338928223
],
[
0,
0,
0.21261699497699738
],
[
0.3333333432674408,
0.6666666865348816,
0.454049676656723
],
[
0.6666666865348816,
0.3333333432674408,
0.5459503531455994
],
[
0,
0,
0.7873830199241638
],
[
0.3333333432674408,
0.6666666865348816,
0.8792836666107178
],
[
0.3333333432674408,
0.6666666865348816,
0.2658766806125641
],
[
0.3333333432674408,
0.6666666865348816,
0.0674566701054573
],
[
0,
0,
0.5992100238800049
],
[
0,
0,
0.4007900059223175
],
[
0.6666666865348816,
0.3333333432674408,
0.9325433373451233
],
[
0.6666666865348816,
0.3333333432674408,
0.7341233491897583
]
] |
{
"a": 4.083045482635498,
"b": 4.083045482635498,
"c": 32.52452087402344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
LaCl
|
hard_negative
| false
| null | 0
| 0.117187
| -1.686672
| true
|
[
"halide",
"metallic"
] | null |
mp-28105
|
[
"S",
"Ni"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
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
] | 105
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.8408306837081909
],
[
0.3333333432674408,
0.6666666865348816,
0.4925026595592499
],
[
0.3333333432674408,
0.34445667266845703,
0.1666666716337204
],
[
0.011123333126306534,
0.6666666865348816,
0.1666666716337204
],
[
0.655543327331543,
0.9888766407966614,
0.1666666716337204
],
[
0.3333333432674408,
0.9888766407966614,
0.1666666716337204
],
[
0.655543327331543,
0.6666666865348816,
0.1666666716337204
],
[
0.011123333126306534,
0.34445667266845703,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.013187666423618793
],
[
0.3333333432674408,
0.6666666865348816,
0.3201456665992737
],
[
0.6753339767456055,
0,
0
],
[
0.9913326501846313,
0.6579993367195129,
0.3333333432674408
],
[
0,
0.6753339767456055,
0
],
[
0.34200066328048706,
0.00866733305156231,
0.3333333432674408
],
[
0,
0.32466599345207214,
0
],
[
0.32466599345207214,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.17416399717330933
],
[
0,
0,
0.8258360028266907
],
[
0,
0.6777899861335754,
0.5
],
[
0.6777899861335754,
0,
0.5
],
[
0.32221001386642456,
0.32221001386642456,
0.5
],
[
0,
0.32221001386642456,
0.5
],
[
0.32221001386642456,
0,
0.5
],
[
0.6777899861335754,
0.6777899861335754,
0.5
],
[
0,
0,
0.3465209901332855
],
[
0,
0,
0.6534789800643921
],
[
0.34200066328048706,
0.3333333432674408,
0.3333333432674408
],
[
0.6579993367195129,
0.9913326501846313,
0.6666666865348816
],
[
0.6666666865348816,
0.00866733305156231,
0.3333333432674408
],
[
0.00866733305156231,
0.34200066328048706,
0.6666666865348816
],
[
0.6666666865348816,
0.6579993367195129,
0.3333333432674408
],
[
0.9913326501846313,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.6666666865348816,
0.3333333432674408,
0.5074973106384277
],
[
0.6666666865348816,
0.3333333432674408,
0.15916933119297028
],
[
0.6666666865348816,
0.011123333126306534,
0.8333333134651184
],
[
0.34445667266845703,
0.3333333432674408,
0.8333333134651184
],
[
0.9888766407966614,
0.655543327331543,
0.8333333134651184
],
[
0.6666666865348816,
0.655543327331543,
0.8333333134651184
],
[
0.9888766407966614,
0.3333333432674408,
0.8333333134651184
],
[
0.34445667266845703,
0.011123333126306534,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.6798543334007263
],
[
0.6666666865348816,
0.3333333432674408,
0.9868123531341553
],
[
0.00866733305156231,
0.6666666865348816,
0.6666666865348816
],
[
0.32466599345207214,
0.32466599345207214,
0
],
[
0.3333333432674408,
0.34200066328048706,
0.6666666865348816
],
[
0.6753339767456055,
0.6753339767456055,
0
],
[
0.3333333432674408,
0.9913326501846313,
0.6666666865348816
],
[
0.6579993367195129,
0.6666666865348816,
0.6666666865348816
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.10864866524934769,
0.21729733049869537,
0.9121683239936829
],
[
0.10864866524934769,
0.8913513422012329,
0.9121683239936829
],
[
0.7827026844024658,
0.8913513422012329,
0.9121683239936829
],
[
0.8839640021324158,
0.4419820010662079,
0.42116498947143555
],
[
0.5580180287361145,
0.4419820010662079,
0.42116498947143555
],
[
0.5580180287361145,
0.11603599786758423,
0.42116498947143555
],
[
0.4446646571159363,
0.5553353428840637,
0.9202993512153625
],
[
0.11067066341638565,
0.5553353428840637,
0.9202993512153625
],
[
0.4446646571159363,
0.8893293142318726,
0.9202993512153625
],
[
0.22200199961662292,
0.7779979705810547,
0.41303399205207825
],
[
0.22200199961662292,
0.44400399923324585,
0.41303399205207825
],
[
0.5559960007667542,
0.7779979705810547,
0.41303399205207825
],
[
0.1066366657614708,
0.5533183217048645,
0.25352832674980164
],
[
0.4466816782951355,
0.893363356590271,
0.25352832674980164
],
[
0.4466816782951355,
0.5533183217048645,
0.25352832674980164
],
[
0.2199849933385849,
0.4399699866771698,
0.07980500161647797
],
[
0.5600299835205078,
0.7800149917602539,
0.07980500161647797
],
[
0.2199849933385849,
0.7800149917602539,
0.07980500161647797
],
[
0.7753153443336487,
0.5506306886672974,
0.24550166726112366
],
[
0.7753153443336487,
0.2246846705675125,
0.24550166726112366
],
[
0.449369341135025,
0.2246846705675125,
0.24550166726112366
],
[
0.5506306886672974,
0.7753153443336487,
0.7544983625411987
],
[
0.2246846705675125,
0.7753153443336487,
0.7544983625411987
],
[
0.2246846705675125,
0.449369341135025,
0.7544983625411987
],
[
0.11133133620023727,
0.8886686563491821,
0.25363266468048096
],
[
0.7773373126983643,
0.8886686563491821,
0.25363266468048096
],
[
0.11133133620023727,
0.22266267240047455,
0.25363266468048096
],
[
0.8886686563491821,
0.11133133620023727,
0.746367335319519
],
[
0.8886686563491821,
0.7773373126983643,
0.746367335319519
],
[
0.22266267240047455,
0.11133133620023727,
0.746367335319519
],
[
0.7733033299446106,
0.8866516947746277,
0.5868616700172424
],
[
0.1133483350276947,
0.2266966700553894,
0.5868616700172424
],
[
0.1133483350276947,
0.8866516947746277,
0.5868616700172424
],
[
0.8866516947746277,
0.7733033299446106,
0.41313832998275757
],
[
0.2266966700553894,
0.1133483350276947,
0.41313832998275757
],
[
0.8866516947746277,
0.1133483350276947,
0.41313832998275757
],
[
0.4419820010662079,
0.8839640021324158,
0.5788350105285645
],
[
0.4419820010662079,
0.5580180287361145,
0.5788350105285645
],
[
0.11603599786758423,
0.5580180287361145,
0.5788350105285645
],
[
0.21729733049869537,
0.10864866524934769,
0.08783166855573654
],
[
0.8913513422012329,
0.10864866524934769,
0.08783166855573654
],
[
0.8913513422012329,
0.7827026844024658,
0.08783166855573654
],
[
0.7779979705810547,
0.22200199961662292,
0.5869659781455994
],
[
0.44400399923324585,
0.22200199961662292,
0.5869659781455994
],
[
0.7779979705810547,
0.5559960007667542,
0.5869659781455994
],
[
0.5553353428840637,
0.4446646571159363,
0.07970066368579865
],
[
0.5553353428840637,
0.11067066341638565,
0.07970066368579865
],
[
0.8893293142318726,
0.4446646571159363,
0.07970066368579865
],
[
0.4399699866771698,
0.2199849933385849,
0.9201949834823608
],
[
0.7800149917602539,
0.5600299835205078,
0.9201949834823608
],
[
0.7800149917602539,
0.2199849933385849,
0.9201949834823608
],
[
0.5533183217048645,
0.1066366657614708,
0.746471643447876
],
[
0.893363356590271,
0.4466816782951355,
0.746471643447876
],
[
0.5533183217048645,
0.4466816782951355,
0.746471643447876
]
] |
{
"a": 10.301532745361328,
"b": 10.301532745361328,
"c": 15.474706649780273,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ni17S18
|
hard_negative
| false
| null | 0
| 0.086869
| -0.544712
| true
|
[
"sulfide",
"metallic"
] | null |
mp-28229
|
[
"Te",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 21
| 2
|
[
[
0,
0,
0.28692060708999634
],
[
0.6666666865348816,
0.3333333432674408,
0.04641273245215416
],
[
0,
0,
0.14778737723827362
],
[
0.6666666865348816,
0.3333333432674408,
0.18554595112800598
],
[
0.6666666865348816,
0.3333333432674408,
0.6202539205551147
],
[
0.3333333432674408,
0.6666666865348816,
0.37974607944488525
],
[
0.6666666865348816,
0.3333333432674408,
0.4811207056045532
],
[
0.3333333432674408,
0.6666666865348816,
0.5188792943954468
],
[
0.3333333432674408,
0.6666666865348816,
0.9535872936248779
],
[
0,
0,
0.7130793929100037
],
[
0.3333333432674408,
0.6666666865348816,
0.8144540190696716
],
[
0,
0,
0.8522126078605652
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.24803248047828674
],
[
0.3333333432674408,
0.6666666865348816,
0.08530085533857346
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0,
0,
0.5813658237457275
],
[
0,
0,
0.41863417625427246
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.3333333432674408,
0.914699137210846
],
[
0.6666666865348816,
0.3333333432674408,
0.7519675493240356
]
] |
{
"a": 4.471015453338623,
"b": 4.471015453338623,
"c": 43.51664733886719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Bi4Te3
|
hard_negative
| false
| null | 0
| 0.001555
| -0.194446
| true
|
[
"metallic"
] | null |
mp-28233
|
[
"Cl",
"Mn"
] |
[
25,
25,
25,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.7427977919578552
],
[
0.3333333432674408,
0.6666666865348816,
0.9238688945770264
],
[
0.6666666865348816,
0.3333333432674408,
0.07613113522529602
],
[
0,
0,
0.2572022080421448
],
[
0.3333333432674408,
0.6666666865348816,
0.4094644784927368
],
[
0.6666666865348816,
0.3333333432674408,
0.5905355215072632
]
] |
{
"a": 3.6896846294403076,
"b": 3.6896846294403076,
"c": 18.22206687927246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
MnCl2
|
general_inorganic
| false
| null | 1.7926
| 0
| -1.583139
| false
|
[
"halide"
] | null |
mp-28395
|
[
"B",
"P"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
15,
15,
15,
15,
15,
15
] | 42
| 2
|
[
[
0.488906592130661,
0.5110933780670166,
0.6951398849487305
],
[
0.488906592130661,
0.977813184261322,
0.6951398849487305
],
[
0.022186800837516785,
0.5110933780670166,
0.6951398849487305
],
[
0.3111465275287628,
0.1555732637643814,
0.9715267419815063
],
[
0.8444267511367798,
0.1555732637643814,
0.9715267419815063
],
[
0.8444267511367798,
0.6888534426689148,
0.9715267419815063
],
[
0.5620859861373901,
0.43791401386260986,
0.45073166489601135
],
[
0.5620859861373901,
0.12417200207710266,
0.45073166489601135
],
[
0.8758280277252197,
0.43791401386260986,
0.45073166489601135
],
[
0.45750534534454346,
0.22875267267227173,
0.21593502163887024
],
[
0.7712473273277283,
0.22875267267227173,
0.21593502163887024
],
[
0.7712473273277283,
0.5424946546554565,
0.21593502163887024
],
[
0.1555732637643814,
0.8444267511367798,
0.028473233804106712
],
[
0.1555732637643814,
0.3111465275287628,
0.028473233804106712
],
[
0.6888534426689148,
0.8444267511367798,
0.028473233804106712
],
[
0.977813184261322,
0.488906592130661,
0.30486008524894714
],
[
0.5110933780670166,
0.488906592130661,
0.30486008524894714
],
[
0.5110933780670166,
0.022186800837516785,
0.30486008524894714
],
[
0.22875267267227173,
0.7712473273277283,
0.7840650081634521
],
[
0.22875267267227173,
0.45750534534454346,
0.7840650081634521
],
[
0.5424946546554565,
0.7712473273277283,
0.7840650081634521
],
[
0.12417200207710266,
0.5620859861373901,
0.549268364906311
],
[
0.43791401386260986,
0.5620859861373901,
0.549268364906311
],
[
0.43791401386260986,
0.8758280277252197,
0.549268364906311
],
[
0.8222399353981018,
0.1777600646018982,
0.36180657148361206
],
[
0.8222399353981018,
0.6444798707962036,
0.36180657148361206
],
[
0.3555201292037964,
0.1777600646018982,
0.36180657148361206
],
[
0.6444798707962036,
0.8222399353981018,
0.6381934285163879
],
[
0.1777600646018982,
0.8222399353981018,
0.6381934285163879
],
[
0.1777600646018982,
0.3555201292037964,
0.6381934285163879
],
[
0.8954193592071533,
0.10458066314458847,
0.11739831417798996
],
[
0.8954193592071533,
0.7908386588096619,
0.11739831417798996
],
[
0.20916132628917694,
0.10458066314458847,
0.11739831417798996
],
[
0.7908386588096619,
0.8954193592071533,
0.8826016783714294
],
[
0.10458066314458847,
0.8954193592071533,
0.8826016783714294
],
[
0.10458066314458847,
0.20916132628917694,
0.8826016783714294
],
[
0.6666666865348816,
0.3333333432674408,
0.7385876774787903
],
[
0.6666666865348816,
0.3333333432674408,
0.9280790090560913
],
[
0.3333333432674408,
0.6666666865348816,
0.0719209834933281
],
[
0.3333333432674408,
0.6666666865348816,
0.2614123523235321
],
[
0,
0,
0.4052543342113495
],
[
0,
0,
0.5947456955909729
]
] |
{
"a": 5.979366779327393,
"b": 5.979366779327393,
"c": 11.827654838562012,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
B6P
|
general_inorganic
| false
| null | 2.4757
| 0
| -0.326224
| false
| null | null |
mp-2876153
|
[
"Mn",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25
] | 18
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9604510068893433
],
[
0.6666666865348816,
0.3333333432674408,
0.7062156200408936
],
[
0.3333333432674408,
0.6666666865348816,
0.29378437995910645
],
[
0.3333333432674408,
0.6666666865348816,
0.03954896703362465
],
[
0,
0,
0.6271176934242249
],
[
0,
0,
0.37288230657577515
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.5,
0.5,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
1,
1,
0
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
]
] |
{
"a": 5.386660575866699,
"b": 5.386660575866699,
"c": 12.037866592407227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
DyMn2
|
hard_negative
| false
| null | 0
| 0.054406
| 0.008618
| true
|
[
"metallic"
] | null |
mp-29617
|
[
"V",
"Sb"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 30
| 2
|
[
[
0.8251178860664368,
0.17488212883472443,
0.777718722820282
],
[
0.8251178860664368,
0.6502357721328735,
0.777718722820282
],
[
0.34976425766944885,
0.17488212883472443,
0.777718722820282
],
[
0.9835690855979919,
0.49178454279899597,
0.8889479041099548
],
[
0.5082154870033264,
0.49178454279899597,
0.8889479041099548
],
[
0.5082154870033264,
0.016430923715233803,
0.8889479041099548
],
[
0.49178454279899597,
0.5082154870033264,
0.11105207353830338
],
[
0.49178454279899597,
0.9835690855979919,
0.11105207353830338
],
[
0.016430923715233803,
0.5082154870033264,
0.11105207353830338
],
[
0.6502357721328735,
0.8251178860664368,
0.22228126227855682
],
[
0.17488212883472443,
0.8251178860664368,
0.22228126227855682
],
[
0.17488212883472443,
0.34976425766944885,
0.22228126227855682
],
[
0.15845119953155518,
0.8415488004684448,
0.4443854093551636
],
[
0.15845119953155518,
0.31690239906311035,
0.4443854093551636
],
[
0.6830976009368896,
0.8415488004684448,
0.4443854093551636
],
[
0.31690239906311035,
0.15845119953155518,
0.5556145906448364
],
[
0.8415488004684448,
0.15845119953155518,
0.5556145906448364
],
[
0.8415488004684448,
0.6830976009368896,
0.5556145906448364
],
[
0.3333333432674408,
0.6666666865348816,
0.7764122486114502
],
[
0,
0,
0.8902544379234314
],
[
0.3333333432674408,
0.6666666865348816,
0.9977827072143555
],
[
0,
0,
0.6688839197158813
],
[
0,
0,
0.1097455620765686
],
[
0.6666666865348816,
0.3333333432674408,
0.223587766289711
],
[
0,
0,
0.33111608028411865
],
[
0.6666666865348816,
0.3333333432674408,
0.002217266708612442
],
[
0.6666666865348816,
0.3333333432674408,
0.4430789053440094
],
[
0.3333333432674408,
0.6666666865348816,
0.556921124458313
],
[
0.6666666865348816,
0.3333333432674408,
0.6644493937492371
],
[
0.3333333432674408,
0.6666666865348816,
0.33555060625076294
]
] |
{
"a": 5.505085468292236,
"b": 5.505085468292236,
"c": 20.327260971069336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
V3Sb2
|
hard_negative
| false
| null | 0
| 0.009333
| -0.201268
| true
|
[
"metallic"
] | null |
mp-30441
|
[
"Be",
"Nb"
] |
[
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,
4,
4,
4,
4,
4,
41,
41,
41,
41,
41,
41
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.06785732507705688
],
[
0.3333333432674408,
0.6666666865348816,
0.2654760181903839
],
[
0.1666666716337204,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
],
[
0.6280133128166199,
0.9613466262817383,
0.1666666716337204
],
[
0.038653384894132614,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.3719867169857025,
0.1666666716337204
],
[
0.038653384894132614,
0.3719867169857025,
0.1666666716337204
],
[
0.6280133128166199,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.9613466262817383,
0.1666666716337204
],
[
0.16401885449886322,
0.8359811305999756,
0.9888590574264526
],
[
0.16401885449886322,
0.32803770899772644,
0.9888590574264526
],
[
0.671962320804596,
0.8359811305999756,
0.9888590574264526
],
[
0.9947043657302856,
0.4973521828651428,
0.34447431564331055
],
[
0.5026478171348572,
0.4973521828651428,
0.34447431564331055
],
[
0.5026478171348572,
0.005295633338391781,
0.34447431564331055
],
[
0,
0,
0.4011906683444977
],
[
0,
0,
0.5988093614578247
],
[
0.8333333134651184,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.8333333134651184,
0.3333333432674408
],
[
0.1666666716337204,
0.8333333134651184,
0.3333333432674408
],
[
0.2946799397468567,
0.2946799397468567,
0.5
],
[
0.7053200602531433,
0,
0.5
],
[
0,
0.7053200602531433,
0.5
],
[
0.7053200602531433,
0.7053200602531433,
0.5
],
[
0.2946799397468567,
0,
0.5
],
[
0,
0.2946799397468567,
0.5
],
[
0.8306854963302612,
0.16931448876857758,
0.32219237089157104
],
[
0.8306854963302612,
0.6613710522651672,
0.32219237089157104
],
[
0.33862897753715515,
0.16931448876857758,
0.32219237089157104
],
[
0.6613710522651672,
0.8306854963302612,
0.677807629108429
],
[
0.16931448876857758,
0.8306854963302612,
0.677807629108429
],
[
0.16931448876857758,
0.33862897753715515,
0.677807629108429
],
[
0.6666666865348816,
0.3333333432674408,
0.7345240116119385
],
[
0.6666666865348816,
0.3333333432674408,
0.9321426749229431
],
[
0.5,
0,
0
],
[
0.3333333432674408,
0.1666666716337204,
0.6666666865348816
],
[
0.8333333134651184,
0.1666666716337204,
0.6666666865348816
],
[
0.9613466262817383,
0.6280133128166199,
0.8333333134651184
],
[
0.3719867169857025,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.038653384894132614,
0.8333333134651184
],
[
0.3719867169857025,
0.038653384894132614,
0.8333333134651184
],
[
0.9613466262817383,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.6280133128166199,
0.8333333134651184
],
[
0.4973521828651428,
0.5026478171348572,
0.6555256843566895
],
[
0.4973521828651428,
0.9947043657302856,
0.6555256843566895
],
[
0.005295633338391781,
0.5026478171348572,
0.6555256843566895
],
[
0.32803770899772644,
0.16401885449886322,
0.011140969581902027
],
[
0.8359811305999756,
0.16401885449886322,
0.011140969581902027
],
[
0.8359811305999756,
0.671962320804596,
0.011140969581902027
],
[
0.3333333432674408,
0.6666666865348816,
0.8270581960678101
],
[
0.3333333432674408,
0.6666666865348816,
0.5062751770019531
],
[
0,
0,
0.16039150953292847
],
[
0,
0,
0.8396084904670715
],
[
0.6666666865348816,
0.3333333432674408,
0.49372485280036926
],
[
0.6666666865348816,
0.3333333432674408,
0.17294181883335114
]
] |
{
"a": 7.380969047546387,
"b": 7.380969047546387,
"c": 10.745085716247559,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Be17Nb2
|
hard_negative
| false
| null | 0
| 0
| -0.1978
| true
|
[
"metallic"
] | null |
mp-30558
|
[
"Co",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 36
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1913948655128479
],
[
0,
0,
0.1419384628534317
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.5247281789779663
],
[
0.6666666865348816,
0.3333333432674408,
0.4752717912197113
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.8580615520477295
],
[
0.3333333432674408,
0.6666666865348816,
0.8086051344871521
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.004939553327858448
],
[
0,
0,
0.3283937871456146
],
[
0.1725391000509262,
0.8274608850479126,
0.2526388168334961
],
[
0.1725391000509262,
0.3450782001018524,
0.2526388168334961
],
[
0.65492182970047,
0.8274608850479126,
0.2526388168334961
],
[
0.4941275715827942,
0.5058724284172058,
0.0806945189833641
],
[
0.4941275715827942,
0.9882551431655884,
0.0806945189833641
],
[
0.011744859628379345,
0.5058724284172058,
0.0806945189833641
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.33827289938926697
],
[
0.6666666865348816,
0.3333333432674408,
0.6617271304130554
],
[
0.8392057418823242,
0.1607942432165146,
0.5859721302986145
],
[
0.8392057418823242,
0.6784115433692932,
0.5859721302986145
],
[
0.3215884864330292,
0.1607942432165146,
0.5859721302986145
],
[
0.1607942432165146,
0.8392057418823242,
0.4140278398990631
],
[
0.1607942432165146,
0.3215884864330292,
0.4140278398990631
],
[
0.6784115433692932,
0.8392057418823242,
0.4140278398990631
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.6716062426567078
],
[
0.3333333432674408,
0.6666666865348816,
0.9950604438781738
],
[
0.5058724284172058,
0.4941275715827942,
0.9193055033683777
],
[
0.5058724284172058,
0.011744859628379345,
0.9193055033683777
],
[
0.9882551431655884,
0.4941275715827942,
0.9193055033683777
],
[
0.8274608850479126,
0.1725391000509262,
0.7473611831665039
],
[
0.8274608850479126,
0.65492182970047,
0.7473611831665039
],
[
0.3450782001018524,
0.1725391000509262,
0.7473611831665039
]
] |
{
"a": 4.993052005767822,
"b": 4.993052005767822,
"c": 23.978750228881836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
HoCo3
|
hard_negative
| false
| null | 0
| 0
| -0.168807
| true
|
[
"metallic"
] | null |
mp-30574
|
[
"Ga",
"Cs"
] |
[
55,
55,
55,
55,
55,
55,
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
] | 48
| 2
|
[
[
0,
0,
0.19367174804210663
],
[
0.6666666865348816,
0.3333333432674408,
0.13966158032417297
],
[
0.6666666865348816,
0.3333333432674408,
0.5270050764083862
],
[
0.3333333432674408,
0.6666666865348816,
0.47299492359161377
],
[
0.3333333432674408,
0.6666666865348816,
0.8603383898735046
],
[
0,
0,
0.8063282370567322
],
[
0.5271879434585571,
0.054375894367694855,
0.2578814923763275
],
[
0.5271879434585571,
0.47281205654144287,
0.2578814923763275
],
[
0.3333333432674408,
0.6666666865348816,
0.1216963529586792
],
[
0.3333333432674408,
0.6666666865348816,
0.2116369754076004
],
[
0.7995688319206238,
0.20043116807937622,
0.018390992656350136
],
[
0.7995688319206238,
0.5991376638412476,
0.018390992656350136
],
[
0.40086233615875244,
0.20043116807937622,
0.018390992656350136
],
[
0.26580435037612915,
0.13290217518806458,
0.314942330121994
],
[
0.8670978546142578,
0.13290217518806458,
0.314942330121994
],
[
0.8670978546142578,
0.7341956496238708,
0.314942330121994
],
[
0.13947871327400208,
0.8605212569236755,
0.07545185089111328
],
[
0.13947871327400208,
0.27895742654800415,
0.07545185089111328
],
[
0.7210425734519958,
0.8605212569236755,
0.07545185089111328
],
[
0.9456241130828857,
0.47281205654144287,
0.2578814923763275
],
[
0.19385461509227753,
0.38770923018455505,
0.5912148356437683
],
[
0.19385461509227753,
0.8061453700065613,
0.5912148356437683
],
[
0,
0,
0.45502969622612
],
[
0,
0,
0.5449703335762024
],
[
0.466235488653183,
0.5337644815444946,
0.3517243266105652
],
[
0.466235488653183,
0.932470977306366,
0.3517243266105652
],
[
0.06752899289131165,
0.5337644815444946,
0.3517243266105652
],
[
0.932470977306366,
0.466235488653183,
0.6482756733894348
],
[
0.5337644815444946,
0.466235488653183,
0.6482756733894348
],
[
0.5337644815444946,
0.06752899289131165,
0.6482756733894348
],
[
0.8061453700065613,
0.19385461509227753,
0.4087851941585541
],
[
0.8061453700065613,
0.6122907996177673,
0.4087851941585541
],
[
0.38770923018455505,
0.19385461509227753,
0.4087851941585541
],
[
0.6122907996177673,
0.8061453700065613,
0.5912148356437683
],
[
0.8605212569236755,
0.7210425734519958,
0.9245481491088867
],
[
0.8605212569236755,
0.13947871327400208,
0.9245481491088867
],
[
0.6666666865348816,
0.3333333432674408,
0.7883630394935608
],
[
0.6666666865348816,
0.3333333432674408,
0.8783036470413208
],
[
0.13290217518806458,
0.8670978546142578,
0.6850576400756836
],
[
0.13290217518806458,
0.26580435037612915,
0.6850576400756836
],
[
0.7341956496238708,
0.8670978546142578,
0.6850576400756836
],
[
0.5991376638412476,
0.7995688319206238,
0.9816089868545532
],
[
0.20043116807937622,
0.7995688319206238,
0.9816089868545532
],
[
0.20043116807937622,
0.40086233615875244,
0.9816089868545532
],
[
0.47281205654144287,
0.5271879434585571,
0.7421185374259949
],
[
0.47281205654144287,
0.9456241130828857,
0.7421185374259949
],
[
0.054375894367694855,
0.5271879434585571,
0.7421185374259949
],
[
0.27895742654800415,
0.13947871327400208,
0.9245481491088867
]
] |
{
"a": 6.640634536743164,
"b": 6.640634536743164,
"c": 28.963930130004883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
CsGa7
|
hard_negative
| false
| null | 0
| 0
| -0.154487
| true
|
[
"metallic"
] | null |
mp-30634
|
[
"Fe",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
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
] | 36
| 2
|
[
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.1911359280347824
],
[
0,
0,
0.1421974003314972
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.524469256401062
],
[
0.6666666865348816,
0.3333333432674408,
0.475530743598938
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0,
0,
0.8578025698661804
],
[
0.3333333432674408,
0.6666666865348816,
0.8088640570640564
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.3333333432674408,
0.0004985500127077103
],
[
0,
0,
0.33283478021621704
],
[
0.6650744080543518,
0.8325371742248535,
0.2527098059654236
],
[
0.1674628108739853,
0.8325371742248535,
0.2527098059654236
],
[
0.1674628108739853,
0.3349256217479706,
0.2527098059654236
],
[
0.4992038607597351,
0.9984077215194702,
0.08062352985143661
],
[
0.001592279993928969,
0.5007961392402649,
0.08062352985143661
],
[
0.4992038607597351,
0.5007961392402649,
0.08062352985143661
],
[
1,
1,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.33383187651634216
],
[
0.6666666865348816,
0.3333333432674408,
0.6661680936813354
],
[
0.331741064786911,
0.1658705323934555,
0.586043119430542
],
[
0.8341294527053833,
0.1658705323934555,
0.586043119430542
],
[
0.8341294527053833,
0.6682589650154114,
0.586043119430542
],
[
0.1658705323934555,
0.331741064786911,
0.4139568507671356
],
[
0.6682589650154114,
0.8341294527053833,
0.4139568507671356
],
[
0.1658705323934555,
0.8341294527053833,
0.4139568507671356
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0,
0,
0.667165219783783
],
[
0.3333333432674408,
0.6666666865348816,
0.9995014667510986
],
[
0.9984077215194702,
0.4992038607597351,
0.9193764925003052
],
[
0.5007961392402649,
0.4992038607597351,
0.9193764925003052
],
[
0.5007961392402649,
0.001592279993928969,
0.9193764925003052
],
[
0.8325371742248535,
0.6650744080543518,
0.7472901940345764
],
[
0.3349256217479706,
0.1674628108739853,
0.7472901940345764
],
[
0.8325371742248535,
0.1674628108739853,
0.7472901940345764
]
] |
{
"a": 5.1518330574035645,
"b": 5.1518330574035645,
"c": 24.246166229248047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
HoFe3
|
hard_negative
| false
| null | 0
| 0
| -0.080458
| true
|
[
"metallic"
] | null |
mp-30638
|
[
"Fe",
"Th"
] |
[
90,
90,
90,
90,
90,
90,
90,
90,
90,
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
] | 36
| 2
|
[
[
0,
0,
0.1411760002374649
],
[
0.6666666865348816,
0.3333333432674408,
0.1921573281288147
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4745093286037445
],
[
0.3333333432674408,
0.6666666865348816,
0.5254906415939331
],
[
0.6666666865348816,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.6666666865348816,
0.8078426718711853
],
[
0,
0,
0.8588240146636963
],
[
0.3333333432674408,
0.6666666865348816,
0.6666666865348816
],
[
0.4990566670894623,
0.5009433627128601,
0.08126333355903625
],
[
0.0018866666359826922,
0.5009433627128601,
0.08126333355903625
],
[
0.4990566670894623,
0.9981133341789246,
0.08126333355903625
],
[
0.16761000454425812,
0.8323900103569031,
0.25207000970840454
],
[
0.6647800207138062,
0.8323900103569031,
0.25207000970840454
],
[
0.16761000454425812,
0.33522000908851624,
0.25207000970840454
],
[
0,
0,
0.33256399631500244
],
[
0.6666666865348816,
0.3333333432674408,
0.0007693333318457007
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.16572333872318268,
0.8342766761779785,
0.41459667682647705
],
[
0.668553352355957,
0.8342766761779785,
0.41459667682647705
],
[
0.16572333872318268,
0.33144667744636536,
0.41459667682647705
],
[
0.8342766761779785,
0.16572333872318268,
0.585403323173523
],
[
0.33144667744636536,
0.16572333872318268,
0.585403323173523
],
[
0.8342766761779785,
0.668553352355957,
0.585403323173523
],
[
0.6666666865348816,
0.3333333432674408,
0.6658973097801208
],
[
0.3333333432674408,
0.6666666865348816,
0.33410266041755676
],
[
1,
1,
0.5
],
[
0.8323900103569031,
0.16761000454425812,
0.7479299902915955
],
[
0.33522000908851624,
0.16761000454425812,
0.7479299902915955
],
[
0.8323900103569031,
0.6647800207138062,
0.7479299902915955
],
[
0.5009433627128601,
0.4990566670894623,
0.9187366962432861
],
[
0.9981133341789246,
0.4990566670894623,
0.9187366962432861
],
[
0.5009433627128601,
0.0018866666359826922,
0.9187366962432861
],
[
0.3333333432674408,
0.6666666865348816,
0.999230682849884
],
[
0,
0,
0.6674360036849976
],
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
]
] |
{
"a": 5.142526149749756,
"b": 5.142526149749756,
"c": 24.980871200561523,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
ThFe3
|
hard_negative
| false
| null | 0
| 0.008373
| -0.057837
| true
|
[
"metallic"
] | null |
mp-30709
|
[
"Zn",
"La"
] |
[
57,
57,
57,
57,
57,
57,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3293024003505707
],
[
0.3333333432674408,
0.6666666865348816,
0.004030926618725061
],
[
0,
0,
0.6626357436180115
],
[
0,
0,
0.3373642563819885
],
[
0.6666666865348816,
0.3333333432674408,
0.9959690570831299
],
[
0.6666666865348816,
0.3333333432674408,
0.6706975698471069
],
[
0.1687791645526886,
0.3375583291053772,
0.1783549189567566
],
[
0.1687791645526886,
0.8312208652496338,
0.1783549189567566
],
[
0.3333333432674408,
0.6666666865348816,
0.7649319171905518
],
[
0.3333333432674408,
0.6666666865348816,
0.5684014558792114
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.3774910867214203,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7108244299888611,
0
],
[
0.2891755700111389,
0.2891755700111389,
0
],
[
0.9558422565460205,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.2891755700111389,
0
],
[
0.7108244299888611,
0.7108244299888611,
0
],
[
0.4978874921798706,
0.5021125078201294,
0.154978409409523
],
[
0.4978874921798706,
0.9957749843597412,
0.154978409409523
],
[
0.004224993288516998,
0.5021125078201294,
0.154978409409523
],
[
0.6624416708946228,
0.8312208652496338,
0.1783549189567566
],
[
0.8354458212852478,
0.6708916425704956,
0.511688232421875
],
[
0.8354458212852478,
0.164554163813591,
0.511688232421875
],
[
0,
0,
0.09826523810625076
],
[
0,
0,
0.9017347693443298
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.04415775462985039,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.04415775462985039,
0.3333333432674408
],
[
0.9558422565460205,
0.6225089430809021,
0.3333333432674408
],
[
0.6225089430809021,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6225089430809021,
0.3333333432674408
],
[
0.3774910867214203,
0.04415775462985039,
0.3333333432674408
],
[
0.164554163813591,
0.8354458212852478,
0.4883117377758026
],
[
0.164554163813591,
0.329108327627182,
0.4883117377758026
],
[
0.6708916425704956,
0.8354458212852478,
0.4883117377758026
],
[
0.329108327627182,
0.164554163813591,
0.511688232421875
],
[
0.5021125078201294,
0.004224993288516998,
0.8450216054916382
],
[
0.5021125078201294,
0.4978874921798706,
0.8450216054916382
],
[
0.6666666865348816,
0.3333333432674408,
0.43159857392311096
],
[
0.6666666865348816,
0.3333333432674408,
0.23506809771060944
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7108244299888611,
0,
0
],
[
0.3333333432674408,
0.3774910867214203,
0.6666666865348816
],
[
0.6225089430809021,
0.9558422565460205,
0.6666666865348816
],
[
0.2891755700111389,
0,
0
],
[
0.3333333432674408,
0.9558422565460205,
0.6666666865348816
],
[
0.04415775462985039,
0.3774910867214203,
0.6666666865348816
],
[
0.8312208652496338,
0.1687791645526886,
0.8216450810432434
],
[
0.8312208652496338,
0.6624416708946228,
0.8216450810432434
],
[
0.3375583291053772,
0.1687791645526886,
0.8216450810432434
],
[
0.9957749843597412,
0.4978874921798706,
0.8450216054916382
]
] |
{
"a": 9.029574394226074,
"b": 9.029574394226074,
"c": 13.161066055297852,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
La2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.291507
| true
|
[
"metallic"
] | null |
mp-30710
|
[
"Zn",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9966846704483032
],
[
0.6666666865348816,
0.3333333432674408,
0.6699820160865784
],
[
0.3333333432674408,
0.6666666865348816,
0.330018013715744
],
[
0.3333333432674408,
0.6666666865348816,
0.0033153267577290535
],
[
0,
0,
0.6633513569831848
],
[
0,
0,
0.3366486728191376
],
[
0.5031440854072571,
0.006288160104304552,
0.8454164266586304
],
[
0.5031440854072571,
0.4968559145927429,
0.8454164266586304
],
[
0.6666666865348816,
0.3333333432674408,
0.4318806827068329
],
[
0.6666666865348816,
0.3333333432674408,
0.2347859889268875
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.042242053896188736,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.70890873670578,
0
],
[
0.29109129309654236,
0.29109129309654236,
0
],
[
0.6244246363639832,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.29109129309654236,
0
],
[
0.70890873670578,
0.70890873670578,
0
],
[
0.8301892280578613,
0.16981074213981628,
0.8212502598762512
],
[
0.8301892280578613,
0.6603785157203674,
0.8212502598762512
],
[
0.33962148427963257,
0.16981074213981628,
0.8212502598762512
],
[
0.9937118291854858,
0.4968559145927429,
0.8454164266586304
],
[
0.16981074213981628,
0.33962148427963257,
0.17874975502490997
],
[
0.16981074213981628,
0.8301892280578613,
0.17874975502490997
],
[
0.3333333432674408,
0.6666666865348816,
0.7652140259742737
],
[
0.3333333432674408,
0.6666666865348816,
0.5681193470954895
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.70890873670578,
0,
0
],
[
0.6666666865348816,
0.042242053896188736,
0.3333333432674408
],
[
0.9577579498291016,
0.6244246363639832,
0.3333333432674408
],
[
0.29109129309654236,
0,
0
],
[
0.6666666865348816,
0.6244246363639832,
0.3333333432674408
],
[
0.37557539343833923,
0.042242053896188736,
0.3333333432674408
],
[
0.4968559145927429,
0.5031440854072571,
0.15458357334136963
],
[
0.4968559145927429,
0.9937118291854858,
0.15458357334136963
],
[
0.006288160104304552,
0.5031440854072571,
0.15458357334136963
],
[
0.6603785157203674,
0.8301892280578613,
0.17874975502490997
],
[
0.8364773988723755,
0.672954797744751,
0.512083113193512
],
[
0.8364773988723755,
0.16352258622646332,
0.512083113193512
],
[
0,
0,
0.09854733943939209
],
[
0,
0,
0.9014526605606079
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.37557539343833923,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.37557539343833923,
0.6666666865348816
],
[
0.6244246363639832,
0.9577579498291016,
0.6666666865348816
],
[
0.9577579498291016,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.9577579498291016,
0.6666666865348816
],
[
0.042242053896188736,
0.37557539343833923,
0.6666666865348816
],
[
0.16352258622646332,
0.8364773988723755,
0.4879169166088104
],
[
0.16352258622646332,
0.32704517245292664,
0.4879169166088104
],
[
0.672954797744751,
0.8364773988723755,
0.4879169166088104
],
[
0.32704517245292664,
0.16352258622646332,
0.512083113193512
]
] |
{
"a": 8.97537899017334,
"b": 8.97537899017334,
"c": 13.093067169189453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Pr2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.266935
| true
|
[
"metallic"
] | null |
mp-30711
|
[
"Zn",
"Nd"
] |
[
60,
60,
60,
60,
60,
60,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9969586133956909
],
[
0.6666666865348816,
0.3333333432674408,
0.6697080135345459
],
[
0.3333333432674408,
0.6666666865348816,
0.3302919566631317
],
[
0.3333333432674408,
0.6666666865348816,
0.003041366580873728
],
[
0,
0,
0.6636252999305725
],
[
0,
0,
0.3363747000694275
],
[
0.5033960938453674,
0.006792246829718351,
0.8459892868995667
],
[
0.5033960938453674,
0.4966038763523102,
0.8459892868995667
],
[
0.6666666865348816,
0.3333333432674408,
0.43212053179740906
],
[
0.6666666865348816,
0.3333333432674408,
0.23454613983631134
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.041320882737636566,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.7079875469207764,
0
],
[
0.29201245307922363,
0.29201245307922363,
0
],
[
0.625345766544342,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.29201245307922363,
0
],
[
0.7079875469207764,
0.7079875469207764,
0
],
[
0.829937219619751,
0.17006279528141022,
0.8206773996353149
],
[
0.829937219619751,
0.659874439239502,
0.8206773996353149
],
[
0.34012559056282043,
0.17006279528141022,
0.8206773996353149
],
[
0.9932077527046204,
0.4966038763523102,
0.8459892868995667
],
[
0.17006279528141022,
0.34012559056282043,
0.17932261526584625
],
[
0.17006279528141022,
0.829937219619751,
0.17932261526584625
],
[
0.3333333432674408,
0.6666666865348816,
0.7654538750648499
],
[
0.3333333432674408,
0.6666666865348816,
0.5678794980049133
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.7079875469207764,
0,
0
],
[
0.6666666865348816,
0.041320882737636566,
0.3333333432674408
],
[
0.9586791396141052,
0.625345766544342,
0.3333333432674408
],
[
0.29201245307922363,
0,
0
],
[
0.6666666865348816,
0.625345766544342,
0.3333333432674408
],
[
0.37465420365333557,
0.041320882737636566,
0.3333333432674408
],
[
0.4966038763523102,
0.5033960938453674,
0.15401072800159454
],
[
0.4966038763523102,
0.9932077527046204,
0.15401072800159454
],
[
0.006792246829718351,
0.5033960938453674,
0.15401072800159454
],
[
0.659874439239502,
0.829937219619751,
0.17932261526584625
],
[
0.8367294669151306,
0.6734589338302612,
0.5126559138298035
],
[
0.8367294669151306,
0.16327054798603058,
0.5126559138298035
],
[
0,
0,
0.09878718852996826
],
[
0,
0,
0.9012128114700317
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.37465420365333557,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.37465420365333557,
0.6666666865348816
],
[
0.625345766544342,
0.9586791396141052,
0.6666666865348816
],
[
0.9586791396141052,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.9586791396141052,
0.6666666865348816
],
[
0.041320882737636566,
0.37465420365333557,
0.6666666865348816
],
[
0.16327054798603058,
0.8367294669151306,
0.48734405636787415
],
[
0.16327054798603058,
0.32654109597206116,
0.48734405636787415
],
[
0.6734589338302612,
0.8367294669151306,
0.48734405636787415
],
[
0.32654109597206116,
0.16327054798603058,
0.5126559138298035
]
] |
{
"a": 8.952771186828613,
"b": 8.952771186828613,
"c": 13.063870429992676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Nd2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.267603
| true
|
[
"metallic"
] | null |
mp-30712
|
[
"Zn",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.33044275641441345
],
[
0.3333333432674408,
0.6666666865348816,
0.002890576608479023
],
[
0,
0,
0.6637760996818542
],
[
0,
0,
0.33622390031814575
],
[
0.6666666865348816,
0.3333333432674408,
0.9971094131469727
],
[
0.6666666865348816,
0.3333333432674408,
0.6695572137832642
],
[
0.1702430695295334,
0.3404861390590668,
0.17991702258586884
],
[
0.1702430695295334,
0.8297569155693054,
0.17991702258586884
],
[
0.3333333432674408,
0.6666666865348816,
0.7658791542053223
],
[
0.3333333432674408,
0.6666666865348816,
0.5674541592597961
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.37331053614616394,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7066438794136047,
0
],
[
0.29335612058639526,
0.29335612058639526,
0
],
[
0.9600228071212769,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.29335612058639526,
0
],
[
0.7066438794136047,
0.7066438794136047,
0
],
[
0.496423602104187,
0.503576397895813,
0.15341630578041077
],
[
0.496423602104187,
0.992847204208374,
0.15341630578041077
],
[
0.007152806501835585,
0.503576397895813,
0.15341630578041077
],
[
0.6595138311386108,
0.8297569155693054,
0.17991702258586884
],
[
0.8369097113609314,
0.6738194823265076,
0.5132503509521484
],
[
0.8369097113609314,
0.16309025883674622,
0.5132503509521484
],
[
0,
0,
0.09921248257160187
],
[
0,
0,
0.9007875323295593
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.03997720405459404,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.03997720405459404,
0.3333333432674408
],
[
0.9600228071212769,
0.6266894340515137,
0.3333333432674408
],
[
0.6266894340515137,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6266894340515137,
0.3333333432674408
],
[
0.37331053614616394,
0.03997720405459404,
0.3333333432674408
],
[
0.16309025883674622,
0.8369097113609314,
0.48674964904785156
],
[
0.16309025883674622,
0.32618051767349243,
0.48674964904785156
],
[
0.6738194823265076,
0.8369097113609314,
0.48674964904785156
],
[
0.32618051767349243,
0.16309025883674622,
0.5132503509521484
],
[
0.503576397895813,
0.007152806501835585,
0.8465837240219116
],
[
0.503576397895813,
0.496423602104187,
0.8465837240219116
],
[
0.6666666865348816,
0.3333333432674408,
0.43254581093788147
],
[
0.6666666865348816,
0.3333333432674408,
0.23412086069583893
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7066438794136047,
0,
0
],
[
0.3333333432674408,
0.37331053614616394,
0.6666666865348816
],
[
0.6266894340515137,
0.9600228071212769,
0.6666666865348816
],
[
0.29335612058639526,
0,
0
],
[
0.3333333432674408,
0.9600228071212769,
0.6666666865348816
],
[
0.03997720405459404,
0.37331053614616394,
0.6666666865348816
],
[
0.8297569155693054,
0.1702430695295334,
0.82008296251297
],
[
0.8297569155693054,
0.6595138311386108,
0.82008296251297
],
[
0.3404861390590668,
0.1702430695295334,
0.82008296251297
],
[
0.992847204208374,
0.496423602104187,
0.8465837240219116
]
] |
{
"a": 8.916792869567871,
"b": 8.916792869567871,
"c": 13.010527610778809,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Sm2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.26278
| true
|
[
"metallic"
] | null |
mp-30713
|
[
"Zn",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.3310662806034088
],
[
0.3333333432674408,
0.6666666865348816,
0.0022670465987175703
],
[
0,
0,
0.6643996238708496
],
[
0,
0,
0.3356003761291504
],
[
0.6666666865348816,
0.3333333432674408,
0.997732937335968
],
[
0.6666666865348816,
0.3333333432674408,
0.6689336895942688
],
[
0.17082524299621582,
0.34165048599243164,
0.18030284345149994
],
[
0.17082524299621582,
0.8291747570037842,
0.18030284345149994
],
[
0.3333333432674408,
0.6666666865348816,
0.7663953304290771
],
[
0.3333333432674408,
0.6666666865348816,
0.566938042640686
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.36989539861679077,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7032287120819092,
0
],
[
0.2967712879180908,
0.2967712879180908,
0
],
[
0.9634379744529724,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.2967712879180908,
0
],
[
0.7032287120819092,
0.7032287120819092,
0
],
[
0.4958414137363434,
0.5041585564613342,
0.15303048491477966
],
[
0.4958414137363434,
0.9916828274726868,
0.15303048491477966
],
[
0.008317166939377785,
0.5041585564613342,
0.15303048491477966
],
[
0.6583495140075684,
0.8291747570037842,
0.18030284345149994
],
[
0.8374919295310974,
0.6749838590621948,
0.5136361718177795
],
[
0.8374919295310974,
0.16250808537006378,
0.5136361718177795
],
[
0,
0,
0.09972863644361496
],
[
0,
0,
0.9002713561058044
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.03656205162405968,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.03656205162405968,
0.3333333432674408
],
[
0.9634379744529724,
0.6301046013832092,
0.3333333432674408
],
[
0.6301046013832092,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6301046013832092,
0.3333333432674408
],
[
0.36989539861679077,
0.03656205162405968,
0.3333333432674408
],
[
0.16250808537006378,
0.8374919295310974,
0.48636382818222046
],
[
0.16250808537006378,
0.32501617074012756,
0.48636382818222046
],
[
0.6749838590621948,
0.8374919295310974,
0.48636382818222046
],
[
0.32501617074012756,
0.16250808537006378,
0.5136361718177795
],
[
0.5041585564613342,
0.008317166939377785,
0.8469695448875427
],
[
0.5041585564613342,
0.4958414137363434,
0.8469695448875427
],
[
0.6666666865348816,
0.3333333432674408,
0.43306198716163635
],
[
0.6666666865348816,
0.3333333432674408,
0.23360469937324524
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7032287120819092,
0,
0
],
[
0.3333333432674408,
0.36989539861679077,
0.6666666865348816
],
[
0.6301046013832092,
0.9634379744529724,
0.6666666865348816
],
[
0.2967712879180908,
0,
0
],
[
0.3333333432674408,
0.9634379744529724,
0.6666666865348816
],
[
0.03656205162405968,
0.36989539861679077,
0.6666666865348816
],
[
0.8291747570037842,
0.17082524299621582,
0.8196971416473389
],
[
0.8291747570037842,
0.6583495140075684,
0.8196971416473389
],
[
0.34165048599243164,
0.17082524299621582,
0.8196971416473389
],
[
0.9916828274726868,
0.4958414137363434,
0.8469695448875427
]
] |
{
"a": 8.84756088256836,
"b": 8.84756088256836,
"c": 12.926664352416992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Ho2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.23626
| true
|
[
"metallic"
] | null |
mp-30714
|
[
"Zn",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9976954460144043
],
[
0.6666666865348816,
0.3333333432674408,
0.6689712405204773
],
[
0.3333333432674408,
0.6666666865348816,
0.3310287594795227
],
[
0.3333333432674408,
0.6666666865348816,
0.0023045765701681376
],
[
0,
0,
0.6643620729446411
],
[
0,
0,
0.3356378972530365
],
[
0.5045140385627747,
0.009028106927871704,
0.8475378751754761
],
[
0.5045140385627747,
0.49548596143722534,
0.8475378751754761
],
[
0.6666666865348816,
0.3333333432674408,
0.4337283968925476
],
[
0.6666666865348816,
0.3333333432674408,
0.2329382598400116
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.03589461371302605,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.7025612592697144,
0
],
[
0.29743871092796326,
0.29743871092796326,
0
],
[
0.630772054195404,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.29743871092796326,
0
],
[
0.7025612592697144,
0.7025612592697144,
0
],
[
0.8288192749023438,
0.17118072509765625,
0.8191288113594055
],
[
0.8288192749023438,
0.6576385498046875,
0.8191288113594055
],
[
0.3423614501953125,
0.17118072509765625,
0.8191288113594055
],
[
0.9909719228744507,
0.49548596143722534,
0.8475378751754761
],
[
0.17118072509765625,
0.3423614501953125,
0.18087118864059448
],
[
0.17118072509765625,
0.8288192749023438,
0.18087118864059448
],
[
0.3333333432674408,
0.6666666865348816,
0.767061710357666
],
[
0.3333333432674408,
0.6666666865348816,
0.5662716031074524
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.7025612592697144,
0,
0
],
[
0.6666666865348816,
0.03589461371302605,
0.3333333432674408
],
[
0.9641053676605225,
0.630772054195404,
0.3333333432674408
],
[
0.29743871092796326,
0,
0
],
[
0.6666666865348816,
0.630772054195404,
0.3333333432674408
],
[
0.36922794580459595,
0.03589461371302605,
0.3333333432674408
],
[
0.49548596143722534,
0.5045140385627747,
0.15246213972568512
],
[
0.49548596143722534,
0.9909719228744507,
0.15246213972568512
],
[
0.009028106927871704,
0.5045140385627747,
0.15246213972568512
],
[
0.6576385498046875,
0.8288192749023438,
0.18087118864059448
],
[
0.8378474116325378,
0.6756947636604309,
0.5142045021057129
],
[
0.8378474116325378,
0.16215261816978455,
0.5142045021057129
],
[
0,
0,
0.100395068526268
],
[
0,
0,
0.8996049165725708
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.36922794580459595,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.36922794580459595,
0.6666666865348816
],
[
0.630772054195404,
0.9641053676605225,
0.6666666865348816
],
[
0.9641053676605225,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.9641053676605225,
0.6666666865348816
],
[
0.03589461371302605,
0.36922794580459595,
0.6666666865348816
],
[
0.16215261816978455,
0.8378474116325378,
0.4857954680919647
],
[
0.16215261816978455,
0.3243052363395691,
0.4857954680919647
],
[
0.6756947636604309,
0.8378474116325378,
0.4857954680919647
],
[
0.3243052363395691,
0.16215261816978455,
0.5142045021057129
]
] |
{
"a": 8.823644638061523,
"b": 8.823644638061523,
"c": 12.912073135375977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Tm2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.252926
| true
|
[
"metallic"
] | null |
mp-30715
|
[
"Zn",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.9981811046600342
],
[
0.6666666865348816,
0.3333333432674408,
0.6684855818748474
],
[
0.3333333432674408,
0.6666666865348816,
0.331514447927475
],
[
0.3333333432674408,
0.6666666865348816,
0.0018188866088166833
],
[
0,
0,
0.6648477911949158
],
[
0,
0,
0.33515220880508423
],
[
0.5046700835227966,
0.009340186603367329,
0.847668468952179
],
[
0.5046700835227966,
0.49532991647720337,
0.847668468952179
],
[
0.6666666865348816,
0.3333333432674408,
0.43408098816871643
],
[
0.6666666865348816,
0.3333333432674408,
0.23258566856384277
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.03476088494062424,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.7014275789260864,
0
],
[
0.29857245087623596,
0.29857245087623596,
0
],
[
0.6319057941436768,
0.6666666865348816,
0.6666666865348816
],
[
0,
0.29857245087623596,
0
],
[
0.7014275789260864,
0.7014275789260864,
0
],
[
0.8286632299423218,
0.17133675515651703,
0.8189981579780579
],
[
0.8286632299423218,
0.6573264598846436,
0.8189981579780579
],
[
0.34267351031303406,
0.17133675515651703,
0.8189981579780579
],
[
0.9906598329544067,
0.49532991647720337,
0.847668468952179
],
[
0.17133675515651703,
0.34267351031303406,
0.18100182712078094
],
[
0.17133675515651703,
0.8286632299423218,
0.18100182712078094
],
[
0.3333333432674408,
0.6666666865348816,
0.7674143314361572
],
[
0.3333333432674408,
0.6666666865348816,
0.5659189820289612
],
[
0.5,
0,
0.5
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.7014275789260864,
0,
0
],
[
0.6666666865348816,
0.03476088494062424,
0.3333333432674408
],
[
0.9652391076087952,
0.6319057941436768,
0.3333333432674408
],
[
0.29857245087623596,
0,
0
],
[
0.6666666865348816,
0.6319057941436768,
0.3333333432674408
],
[
0.36809420585632324,
0.03476088494062424,
0.3333333432674408
],
[
0.49532991647720337,
0.5046700835227966,
0.15233151614665985
],
[
0.49532991647720337,
0.9906598329544067,
0.15233151614665985
],
[
0.009340186603367329,
0.5046700835227966,
0.15233151614665985
],
[
0.6573264598846436,
0.8286632299423218,
0.18100182712078094
],
[
0.838003396987915,
0.6760068535804749,
0.5143351554870605
],
[
0.838003396987915,
0.16199657320976257,
0.5143351554870605
],
[
0,
0,
0.10074765980243683
],
[
0,
0,
0.8992523550987244
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.36809420585632324,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.36809420585632324,
0.6666666865348816
],
[
0.6319057941436768,
0.9652391076087952,
0.6666666865348816
],
[
0.9652391076087952,
0.3333333432674408,
0.3333333432674408
],
[
0.3333333432674408,
0.9652391076087952,
0.6666666865348816
],
[
0.03476088494062424,
0.36809420585632324,
0.6666666865348816
],
[
0.16199657320976257,
0.838003396987915,
0.48566484451293945
],
[
0.16199657320976257,
0.32399314641952515,
0.48566484451293945
],
[
0.6760068535804749,
0.838003396987915,
0.48566484451293945
],
[
0.32399314641952515,
0.16199657320976257,
0.5143351554870605
]
] |
{
"a": 8.806071281433105,
"b": 8.806071281433105,
"c": 12.897134780883789,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Lu2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.235399
| true
|
[
"metallic"
] | null |
mp-30766
|
[
"Li",
"Sn"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
50,
50,
50,
50,
50,
50
] | 21
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.8333333134651184
],
[
0.6666666865348816,
0.3333333432674408,
0.6880884766578674
],
[
0.6666666865348816,
0.3333333432674408,
0.9785782098770142
],
[
0.3333333432674408,
0.6666666865348816,
0.8809091448783875
],
[
0,
0,
0.7857574820518494
],
[
0.3333333432674408,
0.6666666865348816,
0.1666666716337204
],
[
0.3333333432674408,
0.6666666865348816,
0.02142181620001793
],
[
0.3333333432674408,
0.6666666865348816,
0.31191152334213257
],
[
0,
0,
0.21424248814582825
],
[
0.6666666865348816,
0.3333333432674408,
0.11909084022045135
],
[
1,
1,
0.5
],
[
0,
0,
0.354755163192749
],
[
0,
0,
0.645244836807251
],
[
0.6666666865348816,
0.3333333432674408,
0.547575831413269
],
[
0.3333333432674408,
0.6666666865348816,
0.45242416858673096
],
[
0.3333333432674408,
0.6666666865348816,
0.7400548458099365
],
[
0,
0,
0.9266118407249451
],
[
0,
0,
0.07338816672563553
],
[
0.6666666865348816,
0.3333333432674408,
0.2599451541900635
],
[
0.6666666865348816,
0.3333333432674408,
0.4067215025424957
],
[
0.3333333432674408,
0.6666666865348816,
0.5932784676551819
]
] |
{
"a": 4.707107067108154,
"b": 4.707107067108154,
"c": 19.647869110107422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Li5Sn2
|
hard_negative
| true
| 15
| 0
| 0
| -0.399561
| true
|
[
"li",
"metallic"
] | null |
mp-30963
|
[
"Zn",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.33094796538352966
],
[
0.3333333432674408,
0.6666666865348816,
0.0023853667080402374
],
[
0,
0,
0.6642813086509705
],
[
0,
0,
0.33571869134902954
],
[
0.6666666865348816,
0.3333333432674408,
0.9976146221160889
],
[
0.6666666865348816,
0.3333333432674408,
0.669052004814148
],
[
0.17096693813800812,
0.34193387627601624,
0.1802581250667572
],
[
0.17096693813800812,
0.8290330767631531,
0.1802581250667572
],
[
0.3333333432674408,
0.6666666865348816,
0.7665950655937195
],
[
0.3333333432674408,
0.6666666865348816,
0.5667382478713989
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.36934641003608704,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7026797533035278,
0
],
[
0.29732024669647217,
0.29732024669647217,
0
],
[
0.9639869332313538,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.29732024669647217,
0
],
[
0.7026797533035278,
0.7026797533035278,
0
],
[
0.4956997334957123,
0.5043002963066101,
0.1530752032995224
],
[
0.4956997334957123,
0.9913994669914246,
0.1530752032995224
],
[
0.008600546978414059,
0.5043002963066101,
0.1530752032995224
],
[
0.6580660939216614,
0.8290330767631531,
0.1802581250667572
],
[
0.8376336097717285,
0.675267219543457,
0.513591468334198
],
[
0.8376336097717285,
0.16236639022827148,
0.513591468334198
],
[
0,
0,
0.09992840141057968
],
[
0,
0,
0.9000716209411621
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.03601307421922684,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.03601307421922684,
0.3333333432674408
],
[
0.9639869332313538,
0.6306536197662354,
0.3333333432674408
],
[
0.6306536197662354,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6306536197662354,
0.3333333432674408
],
[
0.36934641003608704,
0.03601307421922684,
0.3333333432674408
],
[
0.16236639022827148,
0.8376336097717285,
0.486408531665802
],
[
0.16236639022827148,
0.32473278045654297,
0.486408531665802
],
[
0.675267219543457,
0.8376336097717285,
0.486408531665802
],
[
0.32473278045654297,
0.16236639022827148,
0.513591468334198
],
[
0.5043002963066101,
0.008600546978414059,
0.8469247817993164
],
[
0.5043002963066101,
0.4956997334957123,
0.8469247817993164
],
[
0.6666666865348816,
0.3333333432674408,
0.4332617223262787
],
[
0.6666666865348816,
0.3333333432674408,
0.23340493440628052
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7026797533035278,
0,
0
],
[
0.3333333432674408,
0.36934641003608704,
0.6666666865348816
],
[
0.6306536197662354,
0.9639869332313538,
0.6666666865348816
],
[
0.29732024669647217,
0,
0
],
[
0.3333333432674408,
0.9639869332313538,
0.6666666865348816
],
[
0.03601307421922684,
0.36934641003608704,
0.6666666865348816
],
[
0.8290330767631531,
0.17096693813800812,
0.8197418451309204
],
[
0.8290330767631531,
0.6580660939216614,
0.8197418451309204
],
[
0.34193387627601624,
0.17096693813800812,
0.8197418451309204
],
[
0.9913994669914246,
0.4956997334957123,
0.8469247817993164
]
] |
{
"a": 8.833221435546875,
"b": 8.833221435546875,
"c": 12.918807983398438,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Er2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.259269
| true
|
[
"metallic"
] | null |
mp-30964
|
[
"Zn",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30
] | 57
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.33082959055900574
],
[
0.3333333432674408,
0.6666666865348816,
0.0025037366431206465
],
[
0,
0,
0.6641629338264465
],
[
0,
0,
0.33583706617355347
],
[
0.6666666865348816,
0.3333333432674408,
0.9974962472915649
],
[
0.6666666865348816,
0.3333333432674408,
0.6691703796386719
],
[
0.17071875929832458,
0.34143751859664917,
0.18023774027824402
],
[
0.17071875929832458,
0.8292812705039978,
0.18023774027824402
],
[
0.3333333432674408,
0.6666666865348816,
0.7664927244186401
],
[
0.3333333432674408,
0.6666666865348816,
0.5668405890464783
],
[
0.1666666716337204,
0.3333333432674408,
0.8333333134651184
],
[
0.3333333432674408,
0.1666666716337204,
0.1666666716337204
],
[
0.8333333134651184,
0.1666666716337204,
0.1666666716337204
],
[
0.37067511677742004,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.7040084600448608,
0
],
[
0.29599153995513916,
0.29599153995513916,
0
],
[
0.9626582264900208,
0.3333333432674408,
0.3333333432674408
],
[
0,
0.29599153995513916,
0
],
[
0.7040084600448608,
0.7040084600448608,
0
],
[
0.4959478974342346,
0.5040521025657654,
0.15309560298919678
],
[
0.4959478974342346,
0.9918957948684692,
0.15309560298919678
],
[
0.008104179985821247,
0.5040521025657654,
0.15309560298919678
],
[
0.6585624814033508,
0.8292812705039978,
0.18023774027824402
],
[
0.8373854160308838,
0.6747708320617676,
0.5135710835456848
],
[
0.8373854160308838,
0.1626145839691162,
0.5135710835456848
],
[
0,
0,
0.09982608258724213
],
[
0,
0,
0.9001739025115967
],
[
0.8333333134651184,
0.6666666865348816,
0.1666666716337204
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.03734179213643074,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.03734179213643074,
0.3333333432674408
],
[
0.9626582264900208,
0.6293248534202576,
0.3333333432674408
],
[
0.6293248534202576,
0.6666666865348816,
0.6666666865348816
],
[
0.6666666865348816,
0.6293248534202576,
0.3333333432674408
],
[
0.37067511677742004,
0.03734179213643074,
0.3333333432674408
],
[
0.1626145839691162,
0.8373854160308838,
0.4864289462566376
],
[
0.1626145839691162,
0.3252291679382324,
0.4864289462566376
],
[
0.6747708320617676,
0.8373854160308838,
0.4864289462566376
],
[
0.3252291679382324,
0.1626145839691162,
0.5135710835456848
],
[
0.5040521025657654,
0.008104179985821247,
0.8469043970108032
],
[
0.5040521025657654,
0.4959478974342346,
0.8469043970108032
],
[
0.6666666865348816,
0.3333333432674408,
0.43315941095352173
],
[
0.6666666865348816,
0.3333333432674408,
0.23350726068019867
],
[
0.5,
0,
0.5
],
[
0.6666666865348816,
0.8333333134651184,
0.8333333134651184
],
[
0.1666666716337204,
0.8333333134651184,
0.8333333134651184
],
[
0.7040084600448608,
0,
0
],
[
0.3333333432674408,
0.37067511677742004,
0.6666666865348816
],
[
0.6293248534202576,
0.9626582264900208,
0.6666666865348816
],
[
0.29599153995513916,
0,
0
],
[
0.3333333432674408,
0.9626582264900208,
0.6666666865348816
],
[
0.03734179213643074,
0.37067511677742004,
0.6666666865348816
],
[
0.8292812705039978,
0.17071875929832458,
0.8197622895240784
],
[
0.8292812705039978,
0.6585624814033508,
0.8197622895240784
],
[
0.34143751859664917,
0.17071875929832458,
0.8197622895240784
],
[
0.9918957948684692,
0.4959478974342346,
0.8469043970108032
]
] |
{
"a": 8.85663890838623,
"b": 8.85663890838623,
"c": 12.943431854248047,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 166
|
Dy2Zn17
|
hard_negative
| false
| null | 0
| 0
| -0.274634
| true
|
[
"metallic"
] | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.