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-978270
|
[
"Mg",
"Zr"
] |
[
12,
12,
40,
40,
40,
40,
40,
40
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
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0.3333333432674408,
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],
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0.16876065731048584,
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],
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0.16876065731048584,
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],
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0.6624786853790283,
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0.25
],
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0.3375213146209717,
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0.75
],
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0.16876065731048584,
0.75
],
[
0.8312393426895142,
0.6624786853790283,
0.75
]
] |
{
"a": 6.352030277252197,
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"c": 5.162533760070801,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgZr3
|
hard_negative
| false
| null | 0
| 0.041416
| 0.041416
| true
|
[
"metallic"
] | null |
mp-978510
|
[
"Si",
"As"
] |
[
14,
14,
14,
14,
14,
14,
33,
33
] | 8
| 2
|
[
[
0.32339999079704285,
0.16169999539852142,
0.75
],
[
0.8382999897003174,
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0.75
],
[
0.8382999897003174,
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0.75
],
[
0.6765999794006348,
0.8382999897003174,
0.25
],
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0.16169999539852142,
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0.16169999539852142,
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],
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 5.445298194885254,
"b": 5.445298194885254,
"c": 5.034389019012451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Si3As
|
hard_negative
| false
| null | 0
| 0.619338
| 0.559496
| true
|
[
"metallic"
] | null |
mp-978525
|
[
"Si",
"Mo"
] |
[
14,
14,
14,
14,
14,
14,
42,
42
] | 8
| 2
|
[
[
0.17457899451255798,
0.34915798902511597,
0.25
],
[
0.17457899451255798,
0.8254209756851196,
0.25
],
[
0.650842010974884,
0.8254209756851196,
0.25
],
[
0.8254209756851196,
0.650842010974884,
0.75
],
[
0.8254209756851196,
0.17457899451255798,
0.75
],
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0.34915798902511597,
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0.75
],
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.210284233093262,
"b": 5.210284233093262,
"c": 4.840019226074219,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Si3Mo
|
hard_negative
| false
| null | 0
| 0.673305
| 0.323696
| true
|
[
"metallic"
] | null |
mp-978744
|
[
"Sm",
"Bi"
] |
[
62,
62,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
],
[
0.17500217258930206,
0.3500043451786041,
0.25
],
[
0.17500217258930206,
0.8249978423118591,
0.25
],
[
0.6499956846237183,
0.8249978423118591,
0.25
],
[
0.8249978423118591,
0.6499956846237183,
0.75
],
[
0.8249978423118591,
0.17500217258930206,
0.75
],
[
0.3500043451786041,
0.17500217258930206,
0.75
]
] |
{
"a": 6.8856520652771,
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"c": 5.984091758728027,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmBi3
|
hard_negative
| false
| null | 0
| 0.155455
| -0.420425
| true
|
[
"metallic"
] | null |
mp-978806
|
[
"Si",
"Ag"
] |
[
14,
14,
14,
14,
14,
14,
47,
47
] | 8
| 2
|
[
[
0.30740100145339966,
0.15370050072669983,
0.75
],
[
0.8462995290756226,
0.15370050072669983,
0.75
],
[
0.8462995290756226,
0.6925989985466003,
0.75
],
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0.6925989985466003,
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0.25
],
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0.15370050072669983,
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0.25
],
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0.15370050072669983,
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0.25
],
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.634219646453857,
"b": 5.634219646453857,
"c": 4.771580219268799,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Si3Ag
|
hard_negative
| false
| null | 0
| 0.569952
| 0.569952
| true
|
[
"metallic"
] | null |
mp-978845
|
[
"Sc",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
21,
21
] | 8
| 2
|
[
[
0.17048189043998718,
0.34096378087997437,
0.25
],
[
0.6590362191200256,
0.8295181393623352,
0.25
],
[
0.17048189043998718,
0.8295181393623352,
0.25
],
[
0.8295181393623352,
0.17048189043998718,
0.75
],
[
0.34096378087997437,
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0.75
],
[
0.8295181393623352,
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0.75
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.262474536895752,
"b": 7.262474536895752,
"c": 5.620659351348877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Sc
|
hard_negative
| false
| null | 0
| 0.034707
| 0.034707
| true
|
[
"metallic"
] | null |
mp-978919
|
[
"Ba",
"Tb"
] |
[
56,
56,
56,
56,
56,
56,
65,
65
] | 8
| 2
|
[
[
0.34376999735832214,
0.17188499867916107,
0.75
],
[
0.8281149864196777,
0.17188499867916107,
0.75
],
[
0.8281149864196777,
0.6562299728393555,
0.75
],
[
0.6562299728393555,
0.8281149864196777,
0.25
],
[
0.17188499867916107,
0.8281149864196777,
0.25
],
[
0.17188499867916107,
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0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.411483764648438,
"b": 8.411483764648438,
"c": 6.768603801727295,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Tb
|
hard_negative
| false
| null | 0
| 0.222508
| 0.222508
| true
|
[
"metallic"
] | null |
mp-978927
|
[
"Sm",
"Er"
] |
[
62,
62,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16482199728488922,
0.32964399456977844,
0.25
],
[
0.670356035232544,
0.835178017616272,
0.25
],
[
0.16482199728488922,
0.835178017616272,
0.25
],
[
0.835178017616272,
0.670356035232544,
0.75
],
[
0.32964399456977844,
0.16482199728488922,
0.75
],
[
0.835178017616272,
0.16482199728488922,
0.75
]
] |
{
"a": 7.245163440704346,
"b": 7.245163440704346,
"c": 5.585396766662598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmEr3
|
hard_negative
| false
| null | 0
| 0.019493
| 0.019493
| true
|
[
"metallic"
] | null |
mp-978963
|
[
"Be",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
4,
4
] | 8
| 2
|
[
[
0.3484320044517517,
0.17421600222587585,
0.75
],
[
0.8257840275764465,
0.17421600222587585,
0.75
],
[
0.8257840275764465,
0.6515679955482483,
0.75
],
[
0.6515679955482483,
0.8257840275764465,
0.25
],
[
0.17421600222587585,
0.8257840275764465,
0.25
],
[
0.17421600222587585,
0.3484320044517517,
0.25
],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.551146030426025,
"b": 5.551146030426025,
"c": 4.485772132873535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ti3Be
|
hard_negative
| false
| null | 0
| 0.074259
| 0.00159
| true
|
[
"metallic"
] | null |
mp-979013
|
[
"Ge",
"Sm"
] |
[
62,
62,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.29657599329948425,
0.14828799664974213,
0.75
],
[
0.8517119884490967,
0.14828799664974213,
0.75
],
[
0.8517119884490967,
0.7034239768981934,
0.75
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[
0.7034239768981934,
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0.25
],
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0.14828799664974213,
0.8517119884490967,
0.25
],
[
0.14828799664974213,
0.29657599329948425,
0.25
]
] |
{
"a": 6.123568058013916,
"b": 6.123568058013916,
"c": 5.216063976287842,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmGe3
|
hard_negative
| false
| null | 0
| 0.100666
| -0.395154
| true
|
[
"metallic"
] | null |
mp-979026
|
[
"Sm",
"Tm"
] |
[
62,
62,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1647539883852005,
0.329507976770401,
0.25
],
[
0.6704919934272766,
0.8352460265159607,
0.25
],
[
0.1647539883852005,
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0.25
],
[
0.8352460265159607,
0.6704919934272766,
0.75
],
[
0.329507976770401,
0.1647539883852005,
0.75
],
[
0.8352460265159607,
0.1647539883852005,
0.75
]
] |
{
"a": 7.208519458770752,
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"c": 5.56600284576416,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmTm3
|
hard_negative
| false
| null | 0
| 0.008357
| 0.008357
| true
|
[
"metallic"
] | null |
mp-979040
|
[
"Al",
"Tm"
] |
[
69,
69,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.8514499664306641,
0.7028999328613281,
0.75
],
[
0.2971000671386719,
0.14855003356933594,
0.75
],
[
0.8514499664306641,
0.14855003356933594,
0.75
],
[
0.14855003356933594,
0.2971000671386719,
0.25
],
[
0.7028999328613281,
0.8514499664306641,
0.25
],
[
0.14855003356933594,
0.8514499664306641,
0.25
]
] |
{
"a": 6.145257949829102,
"b": 6.145257949829102,
"c": 4.590773105621338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmAl3
|
hard_negative
| false
| null | 0
| 0
| -0.453834
| true
|
[
"metallic"
] | null |
mp-979234
|
[
"Y",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
39,
39
] | 8
| 2
|
[
[
0.16847817599773407,
0.33695635199546814,
0.25
],
[
0.6630436778068542,
0.8315218091011047,
0.25
],
[
0.16847817599773407,
0.8315218091011047,
0.25
],
[
0.8315218091011047,
0.6630436778068542,
0.75
],
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0.33695635199546814,
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0.75
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[
0.8315218091011047,
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0.75
],
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.387303352355957,
"b": 7.387303352355957,
"c": 5.893924236297607,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Y
|
hard_negative
| false
| null | 0
| 0.015621
| 0.015621
| true
|
[
"metallic"
] | null |
mp-979263
|
[
"Mg",
"Th"
] |
[
90,
90,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
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0.16078603267669678,
0.32157206535339355,
0.25
],
[
0.16078603267669678,
0.8392139673233032,
0.25
],
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0.6784279346466064,
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0.25
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[
0.32157206535339355,
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0.8392139673233032,
0.16078603267669678,
0.75
],
[
0.8392139673233032,
0.6784279346466064,
0.75
]
] |
{
"a": 6.762757778167725,
"b": 6.762757778167725,
"c": 5.214115619659424,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ThMg3
|
hard_negative
| false
| null | 0
| 0.071255
| 0.071255
| true
|
[
"metallic"
] | null |
mp-979266
|
[
"Al",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
13,
13
] | 8
| 2
|
[
[
0.8218628764152527,
0.1781371384859085,
0.75
],
[
0.356274276971817,
0.1781371384859085,
0.75
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0.8218628764152527,
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0.75
],
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0.1781371384859085,
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],
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0.6437256932258606,
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],
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0.1781371384859085,
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],
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0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.018798828125,
"b": 7.018798828125,
"c": 5.298597812652588,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Al
|
hard_negative
| false
| null | 0
| 0
| -0.237744
| true
|
[
"metallic"
] | null |
mp-979292
|
[
"Y",
"Sm"
] |
[
62,
62,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1660330444574356,
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0.25
],
[
0.6679338812828064,
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0.25
],
[
0.1660330444574356,
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0.25
],
[
0.8339669704437256,
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],
[
0.3320660889148712,
0.1660330444574356,
0.75
],
[
0.8339669704437256,
0.1660330444574356,
0.75
]
] |
{
"a": 7.32361364364624,
"b": 7.32361364364624,
"c": 5.876297473907471,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmY3
|
hard_negative
| false
| null | 0
| 0.008376
| 0.008376
| true
|
[
"metallic"
] | null |
mp-979293
|
[
"I",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
53,
53
] | 8
| 2
|
[
[
0.16581499576568604,
0.33162999153137207,
0.25
],
[
0.16581499576568604,
0.834185004234314,
0.25
],
[
0.6683700084686279,
0.834185004234314,
0.25
],
[
0.834185004234314,
0.6683700084686279,
0.75
],
[
0.834185004234314,
0.16581499576568604,
0.75
],
[
0.33162999153137207,
0.16581499576568604,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.022429943084717,
"b": 7.022429943084717,
"c": 5.75338077545166,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3I
|
hard_negative
| false
| null | 0
| 0.370951
| -0.188917
| true
|
[
"halide",
"metallic"
] | null |
mp-979339
|
[
"Cd",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
48,
48
] | 8
| 2
|
[
[
0.3466329872608185,
0.17331649363040924,
0.75
],
[
0.826683521270752,
0.17331649363040924,
0.75
],
[
0.826683521270752,
0.6533669829368591,
0.75
],
[
0.6533669829368591,
0.826683521270752,
0.25
],
[
0.17331649363040924,
0.826683521270752,
0.25
],
[
0.17331649363040924,
0.3466329872608185,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.092246055603027,
"b": 7.092246055603027,
"c": 5.55596399307251,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Cd
|
hard_negative
| false
| null | 0
| 0.067684
| -0.082764
| true
|
[
"metallic"
] | null |
mp-979355
|
[
"Sm",
"Dy"
] |
[
62,
62,
62,
62,
62,
62,
66,
66
] | 8
| 2
|
[
[
0.16847439110279083,
0.33694878220558167,
0.25
],
[
0.6630512475967407,
0.8315256237983704,
0.25
],
[
0.16847439110279083,
0.8315256237983704,
0.25
],
[
0.8315256237983704,
0.6630512475967407,
0.75
],
[
0.33694878220558167,
0.16847439110279083,
0.75
],
[
0.8315256237983704,
0.16847439110279083,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.355257511138916,
"b": 7.355257511138916,
"c": 5.873589992523193,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Dy
|
hard_negative
| false
| null | 0
| 0.011018
| 0.011018
| true
|
[
"metallic"
] | null |
mp-979465
|
[
"Cd",
"Sm"
] |
[
62,
62,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.15890713036060333,
0.31781426072120667,
0.25
],
[
0.6821857690811157,
0.8410928845405579,
0.25
],
[
0.15890713036060333,
0.8410928845405579,
0.25
],
[
0.8410928845405579,
0.6821857690811157,
0.75
],
[
0.31781426072120667,
0.15890713036060333,
0.75
],
[
0.8410928845405579,
0.15890713036060333,
0.75
]
] |
{
"a": 6.697394371032715,
"b": 6.697394371032715,
"c": 4.950801372528076,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmCd3
|
hard_negative
| false
| null | 0
| 0
| -0.268553
| true
|
[
"metallic"
] | null |
mp-979614
|
[
"Sm",
"Er"
] |
[
62,
62,
62,
62,
62,
62,
68,
68
] | 8
| 2
|
[
[
0.1691727638244629,
0.3383455276489258,
0.25
],
[
0.6616544723510742,
0.8308272361755371,
0.25
],
[
0.1691727638244629,
0.8308272361755371,
0.25
],
[
0.8308272361755371,
0.6616544723510742,
0.75
],
[
0.3383455276489258,
0.1691727638244629,
0.75
],
[
0.8308272361755371,
0.1691727638244629,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.338021278381348,
"b": 7.338021278381348,
"c": 5.846893310546875,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Er
|
hard_negative
| false
| null | 0
| 0.013698
| 0.013698
| true
|
[
"metallic"
] | null |
mp-979714
|
[
"Ag",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
47,
47
] | 8
| 2
|
[
[
0.34802401065826416,
0.17401200532913208,
0.75
],
[
0.8259879946708679,
0.17401200532913208,
0.75
],
[
0.8259879946708679,
0.6519759893417358,
0.75
],
[
0.6519759893417358,
0.8259879946708679,
0.25
],
[
0.17401200532913208,
0.8259879946708679,
0.25
],
[
0.17401200532913208,
0.34802401065826416,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.014636516571045,
"b": 7.014636516571045,
"c": 5.426352024078369,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Ag
|
hard_negative
| false
| null | 0
| 0.157027
| 0.005807
| true
|
[
"metallic"
] | null |
mp-979899
|
[
"Sm",
"Ho"
] |
[
62,
62,
62,
62,
62,
62,
67,
67
] | 8
| 2
|
[
[
0.1691361665725708,
0.3382723331451416,
0.25
],
[
0.6617276668548584,
0.8308638334274292,
0.25
],
[
0.1691361665725708,
0.8308638334274292,
0.25
],
[
0.8308638334274292,
0.6617276668548584,
0.75
],
[
0.3382723331451416,
0.1691361665725708,
0.75
],
[
0.8308638334274292,
0.1691361665725708,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.355198383331299,
"b": 7.355198383331299,
"c": 5.859621524810791,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Ho
|
hard_negative
| false
| null | 0
| 0.012368
| 0.01092
| true
|
[
"metallic"
] | null |
mp-979900
|
[
"As",
"Tm"
] |
[
69,
69,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3633269965648651,
0.18166349828243256,
0.75
],
[
0.8183364868164062,
0.18166349828243256,
0.75
],
[
0.8183364868164062,
0.6366729736328125,
0.75
],
[
0.6366729736328125,
0.8183364868164062,
0.25
],
[
0.18166349828243256,
0.8183364868164062,
0.25
],
[
0.18166349828243256,
0.3633269965648651,
0.25
]
] |
{
"a": 5.936312198638916,
"b": 5.936312198638916,
"c": 5.491203784942627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TmAs3
|
hard_negative
| false
| null | 0
| 0.299587
| -0.588182
| true
|
[
"metallic"
] | null |
mp-979919
|
[
"O",
"Ta"
] |
[
73,
73,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.36003899574279785,
0.18001949787139893,
0.75
],
[
0.8199805021286011,
0.18001949787139893,
0.75
],
[
0.8199805021286011,
0.6399610042572021,
0.75
],
[
0.6399610042572021,
0.8199805021286011,
0.25
],
[
0.18001949787139893,
0.8199805021286011,
0.25
],
[
0.18001949787139893,
0.36003899574279785,
0.25
]
] |
{
"a": 4.67564582824707,
"b": 4.67564582824707,
"c": 3.724236011505127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TaO3
|
hard_negative
| false
| null | 0
| 1.122415
| -1.805827
| true
|
[
"oxide",
"metallic"
] | null |
mp-979923
|
[
"Mn",
"Sm"
] |
[
62,
62,
25,
25,
25,
25,
25,
25
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1465349942445755,
0.293069988489151,
0.25
],
[
0.1465349942445755,
0.8534650206565857,
0.25
],
[
0.7069299817085266,
0.8534650206565857,
0.25
],
[
0.8534650206565857,
0.7069299817085266,
0.75
],
[
0.8534650206565857,
0.1465349942445755,
0.75
],
[
0.293069988489151,
0.1465349942445755,
0.75
]
] |
{
"a": 6.022888660430908,
"b": 6.022888660430908,
"c": 4.6288981437683105,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmMn3
|
hard_negative
| false
| null | 0
| 0.346148
| 0.346148
| true
|
[
"metallic"
] | null |
mp-979933
|
[
"Si",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
14,
14
] | 8
| 2
|
[
[
0.3488839864730835,
0.17444199323654175,
0.75
],
[
0.8255580067634583,
0.17444199323654175,
0.75
],
[
0.8255580067634583,
0.6511160135269165,
0.75
],
[
0.6511160135269165,
0.8255580067634583,
0.25
],
[
0.17444199323654175,
0.8255580067634583,
0.25
],
[
0.17444199323654175,
0.3488839864730835,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.518181800842285,
"b": 6.518181800842285,
"c": 5.161770820617676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm3Si
|
hard_negative
| false
| null | 0
| 0.230603
| -0.295615
| true
|
[
"metallic"
] | null |
mp-979973
|
[
"Sm",
"Tm"
] |
[
62,
62,
62,
62,
62,
62,
69,
69
] | 8
| 2
|
[
[
0.1694919615983963,
0.3389839231967926,
0.25
],
[
0.6610161066055298,
0.8305080533027649,
0.25
],
[
0.1694919615983963,
0.8305080533027649,
0.25
],
[
0.8305080533027649,
0.6610161066055298,
0.75
],
[
0.3389839231967926,
0.1694919615983963,
0.75
],
[
0.8305080533027649,
0.1694919615983963,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.323258399963379,
"b": 7.323258399963379,
"c": 5.838526248931885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Tm
|
hard_negative
| false
| null | 0
| 0.010108
| 0.010108
| true
|
[
"metallic"
] | null |
mp-979980
|
[
"V",
"Pd"
] |
[
23,
23,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1688520759344101,
0.3377041518688202,
0.25
],
[
0.6622958779335022,
0.8311479091644287,
0.25
],
[
0.1688520759344101,
0.8311479091644287,
0.25
],
[
0.8311479091644287,
0.6622958779335022,
0.75
],
[
0.3377041518688202,
0.1688520759344101,
0.75
],
[
0.8311479091644287,
0.1688520759344101,
0.75
]
] |
{
"a": 5.484891891479492,
"b": 5.484891891479492,
"c": 4.463481903076172,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VPd3
|
hard_negative
| false
| null | 0
| 0.001083
| -0.265271
| true
|
[
"metallic"
] | null |
mp-979983
|
[
"Cs",
"Yb"
] |
[
55,
55,
55,
55,
55,
55,
70,
70
] | 8
| 2
|
[
[
0.822722315788269,
0.17727768421173096,
0.75
],
[
0.3545553684234619,
0.17727768421173096,
0.75
],
[
0.822722315788269,
0.6454446315765381,
0.75
],
[
0.6454446315765381,
0.822722315788269,
0.25
],
[
0.17727768421173096,
0.822722315788269,
0.25
],
[
0.17727768421173096,
0.3545553684234619,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.492300033569336,
"b": 9.492300033569336,
"c": 7.793972015380859,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Cs3Yb
|
hard_negative
| false
| null | 0
| 0.658644
| 0.658644
| true
|
[
"metallic"
] | null |
mp-979985
|
[
"Yb",
"Au"
] |
[
70,
70,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3284279704093933,
0.16421398520469666,
0.75
],
[
0.835785984992981,
0.16421398520469666,
0.75
],
[
0.835785984992981,
0.6715720295906067,
0.75
],
[
0.6715720295906067,
0.835785984992981,
0.25
],
[
0.16421398520469666,
0.835785984992981,
0.25
],
[
0.16421398520469666,
0.3284279704093933,
0.25
]
] |
{
"a": 6.045151233673096,
"b": 6.045151233673096,
"c": 4.844961166381836,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbAu3
|
hard_negative
| false
| null | 0
| 0.048429
| -0.74827
| true
|
[
"metallic"
] | null |
mp-980038
|
[
"Ru",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
44,
44
] | 8
| 2
|
[
[
0.3447990119457245,
0.17239950597286224,
0.75
],
[
0.8276004791259766,
0.17239950597286224,
0.75
],
[
0.8276004791259766,
0.6552010178565979,
0.75
],
[
0.6552010178565979,
0.8276004791259766,
0.25
],
[
0.17239950597286224,
0.8276004791259766,
0.25
],
[
0.17239950597286224,
0.3447990119457245,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.380996227264404,
"b": 6.380996227264404,
"c": 5.298245906829834,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Ru
|
hard_negative
| false
| null | 0
| 0.652726
| 0.652726
| true
|
[
"metallic"
] | null |
mp-980061
|
[
"As",
"Tb"
] |
[
65,
65,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.371071994304657,
0.1855359971523285,
0.75
],
[
0.8144639730453491,
0.1855359971523285,
0.75
],
[
0.8144639730453491,
0.628928005695343,
0.75
],
[
0.628928005695343,
0.8144639730453491,
0.25
],
[
0.1855359971523285,
0.8144639730453491,
0.25
],
[
0.1855359971523285,
0.371071994304657,
0.25
]
] |
{
"a": 6.014998435974121,
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"c": 5.5835747718811035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbAs3
|
hard_negative
| false
| null | 0
| 0.268601
| -0.641216
| true
|
[
"metallic"
] | null |
mp-980109
|
[
"Sn",
"Au"
] |
[
50,
50,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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0.16524916887283325,
0.3304983377456665,
0.25
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[
0.6695016622543335,
0.8347508311271667,
0.25
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0.16524916887283325,
0.8347508311271667,
0.25
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0.8347508311271667,
0.6695016622543335,
0.75
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[
0.3304983377456665,
0.16524916887283325,
0.75
],
[
0.8347508311271667,
0.16524916887283325,
0.75
]
] |
{
"a": 5.864640235900879,
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"c": 5.143099784851074,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SnAu3
|
hard_negative
| false
| null | 0
| 0.066113
| -0.005658
| true
|
[
"metallic"
] | null |
mp-980200
|
[
"Zn",
"Rh"
] |
[
30,
30,
30,
30,
30,
30,
45,
45
] | 8
| 2
|
[
[
0.16860461235046387,
0.33720922470092773,
0.25
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[
0.6627907752990723,
0.8313953876495361,
0.25
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0.16860461235046387,
0.8313953876495361,
0.25
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0.8313953876495361,
0.6627907752990723,
0.75
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0.33720922470092773,
0.16860461235046387,
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0.8313953876495361,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.355210304260254,
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"c": 4.344949245452881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Rh
|
hard_negative
| false
| null | 0
| 0.005578
| -0.34694
| true
|
[
"metallic"
] | null |
mp-980429
|
[
"Sm",
"Hg"
] |
[
62,
62,
62,
62,
62,
62,
80,
80
] | 8
| 2
|
[
[
0.17579405009746552,
0.35158810019493103,
0.25
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[
0.6484119296073914,
0.8242059350013733,
0.25
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0.17579405009746552,
0.8242059350013733,
0.25
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[
0.8242059350013733,
0.6484119296073914,
0.75
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[
0.35158810019493103,
0.17579405009746552,
0.75
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0.8242059350013733,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.999099254608154,
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"c": 5.475268840789795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Hg
|
hard_negative
| false
| null | 0
| 0
| -0.222143
| true
|
[
"metallic"
] | null |
mp-980660
|
[
"Mg",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
12,
12
] | 8
| 2
|
[
[
0.16915260255336761,
0.33830520510673523,
0.25
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[
0.16915260255336761,
0.8308473825454712,
0.25
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0.6616948246955872,
0.8308473825454712,
0.25
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0.33830520510673523,
0.16915260255336761,
0.75
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0.8308473825454712,
0.16915260255336761,
0.75
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0.8308473825454712,
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0.75
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.500317096710205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm3Mg
|
hard_negative
| false
| null | 0
| 0.0483
| 0.006878
| true
|
[
"metallic"
] | null |
mp-980667
|
[
"Br",
"Sr"
] |
[
38,
38,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.17269699275493622,
0.75
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0.8273029923439026,
0.17269699275493622,
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0.8273029923439026,
0.6546059846878052,
0.75
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0.6546059846878052,
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0.25
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0.17269699275493622,
0.8273029923439026,
0.25
],
[
0.17269699275493622,
0.34539398550987244,
0.25
]
] |
{
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"c": 6.024258136749268,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrBr3
|
hard_negative
| false
| null | 0
| 0.188862
| -1.690155
| true
|
[
"halide",
"metallic"
] | null |
mp-980750
|
[
"As",
"Y"
] |
[
39,
39,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.37219399213790894,
0.18609699606895447,
0.75
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0.8139029741287231,
0.18609699606895447,
0.75
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0.8139029741287231,
0.6278060078620911,
0.75
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0.6278060078620911,
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0.25
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0.8139029741287231,
0.25
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[
0.18609699606895447,
0.37219399213790894,
0.25
]
] |
{
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"c": 5.566368103027344,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YAs3
|
hard_negative
| false
| null | 0
| 0.285011
| -0.624048
| true
|
[
"metallic"
] | null |
mp-980944
|
[
"Y",
"Yb"
] |
[
70,
70,
70,
70,
70,
70,
39,
39
] | 8
| 2
|
[
[
0.33075448870658875,
0.16537724435329437,
0.75
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[
0.8346227407455444,
0.16537724435329437,
0.75
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0.8346227407455444,
0.6692454814910889,
0.75
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0.6692454814910889,
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0.25
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0.16537724435329437,
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0.16537724435329437,
0.33075448870658875,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.519337177276611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3Y
|
hard_negative
| false
| null | 0
| 0.002564
| 0.002564
| true
|
[
"metallic"
] | null |
mp-981249
|
[
"Y",
"Tm"
] |
[
39,
39,
39,
39,
39,
39,
69,
69
] | 8
| 2
|
[
[
0.1678244024515152,
0.3356488049030304,
0.25
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[
0.664351224899292,
0.832175612449646,
0.25
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0.1678244024515152,
0.832175612449646,
0.25
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0.832175612449646,
0.664351224899292,
0.75
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0.3356488049030304,
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0.75
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[
0.832175612449646,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.227336406707764,
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"c": 5.822317600250244,
"alpha": 90,
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"gamma": 120
}
| 194
|
Y3Tm
|
hard_negative
| false
| null | 0
| 0
| -0.001166
| true
|
[
"metallic"
] | null |
mp-981310
|
[
"Ge",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
32,
32
] | 8
| 2
|
[
[
0.34579798579216003,
0.17289899289608002,
0.75
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[
0.8271009922027588,
0.17289899289608002,
0.75
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0.8271009922027588,
0.6542019844055176,
0.75
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0.6542019844055176,
0.8271009922027588,
0.25
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0.17289899289608002,
0.8271009922027588,
0.25
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0.17289899289608002,
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0.25
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.3499908447265625,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Ge
|
hard_negative
| false
| null | 0
| 0.168976
| 0.168976
| true
|
[
"metallic"
] | null |
mp-981364
|
[
"Sm",
"Yb"
] |
[
70,
70,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.33670201897621155,
0.16835100948810577,
0.75
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[
0.8316490054130554,
0.16835100948810577,
0.75
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[
0.8316490054130554,
0.6632980108261108,
0.75
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0.6632980108261108,
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0.25
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0.16835100948810577,
0.8316490054130554,
0.25
],
[
0.16835100948810577,
0.33670201897621155,
0.25
]
] |
{
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"c": 5.7526936531066895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbSm3
|
hard_negative
| false
| null | 0
| 0.00831
| 0.006505
| true
|
[
"metallic"
] | null |
mp-981375
|
[
"Mg",
"Hf"
] |
[
72,
72,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3356730043888092,
0.1678365021944046,
0.75
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0.8321635127067566,
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0.75
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0.8321635127067566,
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0.75
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[
0.1678365021944046,
0.3356730043888092,
0.25
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0.1678365021944046,
0.8321635127067566,
0.25
],
[
0.6643270254135132,
0.8321635127067566,
0.25
]
] |
{
"a": 6.309974193572998,
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"c": 5.031020164489746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfMg3
|
hard_negative
| false
| null | 0
| 0.173282
| 0.173282
| true
|
[
"metallic"
] | null |
mp-981549
|
[
"Y",
"Th"
] |
[
39,
39,
39,
39,
39,
39,
90,
90
] | 8
| 2
|
[
[
0.16812951862812042,
0.33625903725624084,
0.25
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[
0.6637409925460815,
0.8318704962730408,
0.25
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[
0.16812951862812042,
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0.25
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0.8318704962730408,
0.6637409925460815,
0.75
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0.33625903725624084,
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0.75
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[
0.8318704962730408,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
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"c": 5.825890064239502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Th
|
hard_negative
| false
| null | 0
| 0.075502
| 0.075502
| true
|
[
"metallic"
] | null |
mp-981563
|
[
"Pm",
"Yb"
] |
[
70,
70,
61,
61,
61,
61,
61,
61
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3371344208717346,
0.1685672104358673,
0.75
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[
0.8314327597618103,
0.1685672104358673,
0.75
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0.8314327597618103,
0.6628655791282654,
0.75
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[
0.6628655791282654,
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0.25
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[
0.1685672104358673,
0.8314327597618103,
0.25
],
[
0.1685672104358673,
0.3371344208717346,
0.25
]
] |
{
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"c": 5.741207122802734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbPm3
|
hard_negative
| false
| null | 0
| 0.014246
| 0.014246
| true
|
[
"metallic"
] | null |
mp-981748
|
[
"Ag",
"Tb"
] |
[
65,
65,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.1551354080438614,
0.3102708160877228,
0.25
],
[
0.6897291541099548,
0.8448646068572998,
0.25
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[
0.1551354080438614,
0.8448646068572998,
0.25
],
[
0.8448646068572998,
0.6897291541099548,
0.75
],
[
0.3102708160877228,
0.1551354080438614,
0.75
],
[
0.8448646068572998,
0.1551354080438614,
0.75
]
] |
{
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"c": 4.814937591552734,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TbAg3
|
hard_negative
| false
| null | 0
| 0.051268
| -0.208986
| true
|
[
"metallic"
] | null |
mp-982013
|
[
"Sr",
"Tm"
] |
[
38,
38,
38,
38,
38,
38,
69,
69
] | 8
| 2
|
[
[
0.3436709940433502,
0.1718354970216751,
0.75
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[
0.8281645178794861,
0.1718354970216751,
0.75
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[
0.8281645178794861,
0.6563289761543274,
0.75
],
[
0.6563289761543274,
0.8281645178794861,
0.25
],
[
0.1718354970216751,
0.8281645178794861,
0.25
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[
0.1718354970216751,
0.3436709940433502,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.04819393157959,
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"c": 6.578367233276367,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sr3Tm
|
hard_negative
| false
| null | 0
| 0.229104
| 0.229104
| true
|
[
"metallic"
] | null |
mp-982016
|
[
"Ga",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
31,
31
] | 8
| 2
|
[
[
0.3470430076122284,
0.1735215038061142,
0.75
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[
0.8264784812927246,
0.1735215038061142,
0.75
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[
0.8264784812927246,
0.652957022190094,
0.75
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[
0.652957022190094,
0.8264784812927246,
0.25
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[
0.1735215038061142,
0.8264784812927246,
0.25
],
[
0.1735215038061142,
0.3470430076122284,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.223805904388428,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tm3Ga
|
hard_negative
| false
| null | 0
| 0.101288
| -0.302525
| true
|
[
"metallic"
] | null |
mp-982044
|
[
"Zn",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
30,
30
] | 8
| 2
|
[
[
0.353316992521286,
0.176658496260643,
0.75
],
[
0.8233414888381958,
0.176658496260643,
0.75
],
[
0.8233414888381958,
0.6466829776763916,
0.75
],
[
0.6466829776763916,
0.8233414888381958,
0.25
],
[
0.176658496260643,
0.8233414888381958,
0.25
],
[
0.176658496260643,
0.353316992521286,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.981429576873779,
"b": 6.981429576873779,
"c": 5.3003058433532715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Zn
|
hard_negative
| false
| null | 0
| 0.122644
| -0.042215
| true
|
[
"metallic"
] | null |
mp-982064
|
[
"Br",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
35,
35
] | 8
| 2
|
[
[
0.33473700284957886,
0.16736850142478943,
0.75
],
[
0.832631528377533,
0.16736850142478943,
0.75
],
[
0.832631528377533,
0.6652629971504211,
0.75
],
[
0.6652629971504211,
0.832631528377533,
0.25
],
[
0.16736850142478943,
0.832631528377533,
0.25
],
[
0.16736850142478943,
0.33473700284957886,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.978886127471924,
"b": 6.978886127471924,
"c": 6.269834995269775,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Br
|
hard_negative
| false
| null | 0
| 0.176553
| -0.398958
| true
|
[
"halide",
"metallic"
] | null |
mp-982243
|
[
"Y",
"Sn"
] |
[
39,
39,
39,
39,
39,
39,
50,
50
] | 8
| 2
|
[
[
0.34229400753974915,
0.17114700376987457,
0.75
],
[
0.8288530111312866,
0.17114700376987457,
0.75
],
[
0.8288530111312866,
0.6577060222625732,
0.75
],
[
0.6577060222625732,
0.8288530111312866,
0.25
],
[
0.17114700376987457,
0.8288530111312866,
0.25
],
[
0.17114700376987457,
0.34229400753974915,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.880671977996826,
"b": 6.880671977996826,
"c": 5.600688934326172,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Y3Sn
|
hard_negative
| false
| null | 0
| 0.121179
| -0.374432
| true
|
[
"metallic"
] | null |
mp-982244
|
[
"H",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
1,
1
] | 8
| 2
|
[
[
0.378493994474411,
0.1892469972372055,
0.75
],
[
0.8107529878616333,
0.1892469972372055,
0.75
],
[
0.8107529878616333,
0.6215059757232666,
0.75
],
[
0.6215059757232666,
0.8107529878616333,
0.25
],
[
0.1892469972372055,
0.8107529878616333,
0.25
],
[
0.1892469972372055,
0.378493994474411,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.910436153411865,
"b": 6.910436153411865,
"c": 3.8449440002441406,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pa3H
|
hard_negative
| false
| null | 0
| 0.664727
| 0.523777
| true
|
[
"metallic"
] | null |
mp-982321
|
[
"Yb",
"W"
] |
[
70,
70,
70,
70,
70,
70,
74,
74
] | 8
| 2
|
[
[
0.3436921536922455,
0.17184607684612274,
0.75
],
[
0.8281539082527161,
0.17184607684612274,
0.75
],
[
0.8281539082527161,
0.6563078165054321,
0.75
],
[
0.6563078165054321,
0.8281539082527161,
0.25
],
[
0.17184607684612274,
0.8281539082527161,
0.25
],
[
0.17184607684612274,
0.3436921536922455,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.553484916687012,
"b": 6.553484916687012,
"c": 5.120655536651611,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Yb3W
|
hard_negative
| false
| null | 0
| 0.320694
| 0.320694
| true
|
[
"metallic"
] | null |
mp-982377
|
[
"Nd",
"Yb"
] |
[
70,
70,
60,
60,
60,
60,
60,
60
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3375116288661957,
0.16875581443309784,
0.75
],
[
0.831244170665741,
0.16875581443309784,
0.75
],
[
0.831244170665741,
0.6624884009361267,
0.75
],
[
0.6624884009361267,
0.831244170665741,
0.25
],
[
0.16875581443309784,
0.831244170665741,
0.25
],
[
0.16875581443309784,
0.3375116288661957,
0.25
]
] |
{
"a": 7.413564682006836,
"b": 7.413564682006836,
"c": 5.788166522979736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbNd3
|
hard_negative
| false
| null | 0
| 0.019074
| 0.019074
| true
|
[
"metallic"
] | null |
mp-982557
|
[
"Ga",
"Ho"
] |
[
67,
67,
31,
31,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14602361619472504,
0.2920472323894501,
0.25
],
[
0.7079527974128723,
0.8539763689041138,
0.25
],
[
0.14602361619472504,
0.8539763689041138,
0.25
],
[
0.8539763689041138,
0.7079527974128723,
0.75
],
[
0.2920472323894501,
0.14602361619472504,
0.75
],
[
0.8539763689041138,
0.14602361619472504,
0.75
]
] |
{
"a": 6.22579288482666,
"b": 6.22579288482666,
"c": 4.479467391967773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HoGa3
|
hard_negative
| false
| null | 0
| 0
| -0.55943
| true
|
[
"metallic"
] | null |
mp-982619
|
[
"Ho",
"Tm"
] |
[
67,
67,
67,
67,
67,
67,
69,
69
] | 8
| 2
|
[
[
0.16687119007110596,
0.3337423801422119,
0.25
],
[
0.6662576198577881,
0.833128809928894,
0.25
],
[
0.16687119007110596,
0.833128809928894,
0.25
],
[
0.833128809928894,
0.6662576198577881,
0.75
],
[
0.3337423801422119,
0.16687119007110596,
0.75
],
[
0.833128809928894,
0.16687119007110596,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.19903039932251,
"b": 7.19903039932251,
"c": 5.5356035232543945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ho3Tm
|
hard_negative
| false
| null | 0
| 0.008873
| 0.002351
| true
|
[
"metallic"
] | null |
mp-982729
|
[
"Sm",
"Np"
] |
[
62,
62,
62,
62,
62,
62,
93,
93
] | 8
| 2
|
[
[
0.33862701058387756,
0.16931350529193878,
0.75
],
[
0.8306865096092224,
0.16931350529193878,
0.75
],
[
0.8306865096092224,
0.6613730192184448,
0.75
],
[
0.6613730192184448,
0.8306865096092224,
0.25
],
[
0.16931350529193878,
0.8306865096092224,
0.25
],
[
0.16931350529193878,
0.33862701058387756,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.194187641143799,
"b": 7.194187641143799,
"c": 5.730751037597656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Np
|
hard_negative
| false
| null | 0
| 0.380203
| 0.380203
| true
|
[
"metallic"
] | null |
mp-982778
|
[
"Zn",
"Se"
] |
[
30,
30,
30,
30,
30,
30,
34,
34
] | 8
| 2
|
[
[
0.31904900074005127,
0.15952450037002563,
0.75
],
[
0.8404754996299744,
0.15952450037002563,
0.75
],
[
0.8404754996299744,
0.6809509992599487,
0.75
],
[
0.6809509992599487,
0.8404754996299744,
0.25
],
[
0.15952450037002563,
0.8404754996299744,
0.25
],
[
0.15952450037002563,
0.31904900074005127,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.880620002746582,
"b": 5.880620002746582,
"c": 4.785090923309326,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Zn3Se
|
hard_negative
| false
| null | 0
| 0.493525
| 0.017745
| true
|
[
"metallic"
] | null |
mp-982981
|
[
"Na",
"Rh"
] |
[
11,
11,
11,
11,
11,
11,
45,
45
] | 8
| 2
|
[
[
0.35493698716163635,
0.17746849358081818,
0.75
],
[
0.822531521320343,
0.17746849358081818,
0.75
],
[
0.822531521320343,
0.6450629830360413,
0.75
],
[
0.6450629830360413,
0.822531521320343,
0.25
],
[
0.17746849358081818,
0.822531521320343,
0.25
],
[
0.17746849358081818,
0.35493698716163635,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.358475685119629,
"b": 6.358475685119629,
"c": 5.213929176330566,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Rh
|
hard_negative
| false
| null | 0
| 0.371893
| 0.371893
| true
|
[
"metallic"
] | null |
mp-983152
|
[
"Li",
"Re"
] |
[
3,
3,
3,
3,
3,
3,
75,
75
] | 8
| 2
|
[
[
0.3391979932785034,
0.1695989966392517,
0.75
],
[
0.8304010033607483,
0.1695989966392517,
0.75
],
[
0.8304010033607483,
0.6608020067214966,
0.75
],
[
0.6608020067214966,
0.8304010033607483,
0.25
],
[
0.1695989966392517,
0.8304010033607483,
0.25
],
[
0.1695989966392517,
0.3391979932785034,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.415116310119629,
"b": 5.415116310119629,
"c": 4.517162799835205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Li3Re
|
hard_negative
| true
| 6
| 0
| 0.835999
| 0.835999
| true
|
[
"li",
"metallic"
] | null |
mp-983235
|
[
"Tl",
"Pb"
] |
[
81,
81,
81,
81,
81,
81,
82,
82
] | 8
| 2
|
[
[
0.8324770331382751,
0.16752299666404724,
0.75
],
[
0.3350459933280945,
0.16752299666404724,
0.75
],
[
0.8324770331382751,
0.6649540066719055,
0.75
],
[
0.16752299666404724,
0.8324770331382751,
0.25
],
[
0.6649540066719055,
0.8324770331382751,
0.25
],
[
0.16752299666404724,
0.3350459933280945,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.081437587738037,
"b": 7.081437587738037,
"c": 5.590282917022705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Pb
|
hard_negative
| false
| null | 0
| 0.011133
| 0.011133
| true
|
[
"metallic"
] | null |
mp-983407
|
[
"H",
"Pd"
] |
[
1,
1,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34887999296188354,
0.17443999648094177,
0.75
],
[
0.8255599737167358,
0.17443999648094177,
0.75
],
[
0.8255599737167358,
0.6511200070381165,
0.75
],
[
0.6511200070381165,
0.8255599737167358,
0.25
],
[
0.17443999648094177,
0.8255599737167358,
0.25
],
[
0.17443999648094177,
0.34887999296188354,
0.25
]
] |
{
"a": 5.550725936889648,
"b": 5.550725936889648,
"c": 4.081002235412598,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HPd3
|
hard_negative
| false
| null | 0
| 0.528606
| 0.483932
| true
|
[
"metallic"
] | null |
mp-983445
|
[
"Na",
"Pt"
] |
[
11,
11,
11,
11,
11,
11,
78,
78
] | 8
| 2
|
[
[
0.35645198822021484,
0.17822599411010742,
0.75
],
[
0.8217740058898926,
0.17822599411010742,
0.75
],
[
0.8217740058898926,
0.6435480117797852,
0.75
],
[
0.6435480117797852,
0.8217740058898926,
0.25
],
[
0.17822599411010742,
0.8217740058898926,
0.25
],
[
0.17822599411010742,
0.35645198822021484,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.380660057067871,
"b": 6.380660057067871,
"c": 5.158949851989746,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Pt
|
hard_negative
| false
| null | 0
| 0.101913
| -0.07107
| true
|
[
"metallic"
] | null |
mp-983458
|
[
"Cl",
"Tl"
] |
[
81,
81,
81,
81,
81,
81,
17,
17
] | 8
| 2
|
[
[
0.33649399876594543,
0.16824699938297272,
0.75
],
[
0.8317530155181885,
0.16824699938297272,
0.75
],
[
0.8317530155181885,
0.6635059714317322,
0.75
],
[
0.6635059714317322,
0.8317530155181885,
0.25
],
[
0.16824699938297272,
0.8317530155181885,
0.25
],
[
0.16824699938297272,
0.33649399876594543,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.861785888671875,
"b": 6.861785888671875,
"c": 6.163691997528076,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Tl3Cl
|
hard_negative
| false
| null | 0
| 0.197982
| -0.464927
| true
|
[
"halide",
"metallic"
] | null |
mp-983479
|
[
"Si",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
14,
14
] | 8
| 2
|
[
[
0.3598470091819763,
0.17992350459098816,
0.75
],
[
0.8200765252113342,
0.17992350459098816,
0.75
],
[
0.8200765252113342,
0.6401529908180237,
0.75
],
[
0.6401529908180237,
0.8200765252113342,
0.25
],
[
0.17992350459098816,
0.8200765252113342,
0.25
],
[
0.17992350459098816,
0.3598470091819763,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.935640335083008,
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"c": 5.075284957885742,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Si
|
hard_negative
| false
| null | 0
| 0.159887
| -0.306616
| true
|
[
"metallic"
] | null |
mp-983509
|
[
"Na",
"Cd"
] |
[
11,
11,
11,
11,
11,
11,
48,
48
] | 8
| 2
|
[
[
0.17411856353282928,
0.34823712706565857,
0.25
],
[
0.651762843132019,
0.8258814215660095,
0.25
],
[
0.17411856353282928,
0.8258814215660095,
0.25
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[
0.8258814215660095,
0.651762843132019,
0.75
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[
0.34823712706565857,
0.17411856353282928,
0.75
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[
0.8258814215660095,
0.17411856353282928,
0.75
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.971323490142822,
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"c": 5.615610599517822,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Cd
|
hard_negative
| false
| null | 0
| 0.00322
| -0.014539
| true
|
[
"metallic"
] | null |
mp-983550
|
[
"Nb",
"Pa"
] |
[
91,
91,
91,
91,
91,
91,
41,
41
] | 8
| 2
|
[
[
0.34564098715782166,
0.17282049357891083,
0.75
],
[
0.827179491519928,
0.17282049357891083,
0.75
],
[
0.827179491519928,
0.654358983039856,
0.75
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[
0.654358983039856,
0.827179491519928,
0.25
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[
0.17282049357891083,
0.827179491519928,
0.25
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[
0.17282049357891083,
0.34564098715782166,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.237208366394043,
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"c": 5.609166145324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pa3Nb
|
hard_negative
| false
| null | 0
| 0.175583
| 0.175583
| true
|
[
"metallic"
] | null |
mp-983562
|
[
"Na",
"Nd"
] |
[
11,
11,
11,
11,
11,
11,
60,
60
] | 8
| 2
|
[
[
0.16137400269508362,
0.32274800539016724,
0.25
],
[
0.16137400269508362,
0.8386260271072388,
0.25
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[
0.32274800539016724,
0.16137400269508362,
0.75
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[
0.6772519946098328,
0.8386260271072388,
0.25
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[
0.8386260271072388,
0.6772519946098328,
0.75
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0.8386260271072388,
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0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.383930206298828,
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"c": 5.875308036804199,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Nd
|
hard_negative
| false
| null | 0
| 0.316944
| 0.316944
| true
|
[
"metallic"
] | null |
mp-983567
|
[
"Ca",
"Ac"
] |
[
20,
20,
89,
89,
89,
89,
89,
89
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16790512204170227,
0.33581024408340454,
0.25
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[
0.6641897559165955,
0.8320949077606201,
0.25
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0.16790512204170227,
0.8320949077606201,
0.25
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0.8320949077606201,
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0.75
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0.33581024408340454,
0.16790512204170227,
0.75
],
[
0.8320949077606201,
0.16790512204170227,
0.75
]
] |
{
"a": 8.05192756652832,
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"c": 6.608949661254883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaAc3
|
hard_negative
| false
| null | 0
| 0.027833
| 0.027833
| true
|
[
"metallic"
] | null |
mp-983582
|
[
"Ca",
"Nd"
] |
[
20,
20,
60,
60,
60,
60,
60,
60
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.32813000679016113,
0.16406500339508057,
0.75
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[
0.8359349966049194,
0.16406500339508057,
0.75
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[
0.8359349966049194,
0.6718699932098389,
0.75
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0.6718699932098389,
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0.25
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[
0.16406500339508057,
0.8359349966049194,
0.25
],
[
0.16406500339508057,
0.32813000679016113,
0.25
]
] |
{
"a": 7.483453750610352,
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"c": 6.0118608474731445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CaNd3
|
hard_negative
| false
| null | 0
| 0.089137
| 0.089137
| true
|
[
"metallic"
] | null |
mp-983607
|
[
"V",
"Cd"
] |
[
23,
23,
23,
23,
23,
23,
48,
48
] | 8
| 2
|
[
[
0.3019990026950836,
0.1509995013475418,
0.75
],
[
0.8490005135536194,
0.1509995013475418,
0.75
],
[
0.8490005135536194,
0.6980010271072388,
0.75
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[
0.6980010271072388,
0.8490005135536194,
0.25
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[
0.1509995013475418,
0.8490005135536194,
0.25
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0.1509995013475418,
0.3019990026950836,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.65568208694458,
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"c": 4.485405921936035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
V3Cd
|
hard_negative
| false
| null | 0
| 0.332783
| 0.332783
| true
|
[
"metallic"
] | null |
mp-984100
|
[
"P",
"Pb"
] |
[
15,
15,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.17126700282096863,
0.34253400564193726,
0.25
],
[
0.17126700282096863,
0.8287330269813538,
0.25
],
[
0.6574659943580627,
0.8287330269813538,
0.25
],
[
0.8287330269813538,
0.6574659943580627,
0.75
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[
0.8287330269813538,
0.17126700282096863,
0.75
],
[
0.34253400564193726,
0.17126700282096863,
0.75
]
] |
{
"a": 6.699375629425049,
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"c": 5.742342948913574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PPb3
|
hard_negative
| false
| null | 0
| 0.259414
| 0.250683
| true
|
[
"metallic"
] | null |
mp-984102
|
[
"H",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
1,
1
] | 8
| 2
|
[
[
0.34545400738716125,
0.17272700369358063,
0.75
],
[
0.8272730112075806,
0.17272700369358063,
0.75
],
[
0.8272730112075806,
0.6545460224151611,
0.75
],
[
0.6545460224151611,
0.8272730112075806,
0.25
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[
0.17272700369358063,
0.8272730112075806,
0.25
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[
0.17272700369358063,
0.34545400738716125,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.152725696563721,
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"c": 3.6130878925323486,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3H
|
hard_negative
| false
| null | 0
| 0.600378
| 0.566751
| true
|
[
"metallic"
] | null |
mp-984106
|
[
"Na",
"Re"
] |
[
11,
11,
11,
11,
11,
11,
75,
75
] | 8
| 2
|
[
[
0.34789299964904785,
0.17394649982452393,
0.75
],
[
0.8260535001754761,
0.17394649982452393,
0.75
],
[
0.8260535001754761,
0.6521070003509521,
0.75
],
[
0.6521070003509521,
0.8260535001754761,
0.25
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[
0.17394649982452393,
0.8260535001754761,
0.25
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[
0.17394649982452393,
0.34789299964904785,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.618611812591553,
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"c": 5.47343111038208,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Na3Re
|
hard_negative
| false
| null | 0
| 1.299978
| 1.299978
| true
|
[
"metallic"
] | null |
mp-984315
|
[
"Be",
"Ni"
] |
[
4,
4,
4,
4,
4,
4,
28,
28
] | 8
| 2
|
[
[
0.8331390023231506,
0.16686101257801056,
0.75
],
[
0.3337220251560211,
0.16686101257801056,
0.75
],
[
0.8331390023231506,
0.6662779450416565,
0.75
],
[
0.16686101257801056,
0.8331390023231506,
0.25
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[
0.6662779450416565,
0.8331390023231506,
0.25
],
[
0.16686101257801056,
0.3337220251560211,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 4.581920146942139,
"b": 4.581920146942139,
"c": 3.6859169006347656,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3Ni
|
hard_negative
| false
| null | 0
| 0.005405
| -0.278281
| true
|
[
"metallic"
] | null |
mp-984351
|
[
"Cu",
"Ag"
] |
[
29,
29,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.338793009519577,
0.1693965047597885,
0.75
],
[
0.8306034803390503,
0.1693965047597885,
0.75
],
[
0.8306034803390503,
0.6612070202827454,
0.75
],
[
0.6612070202827454,
0.8306034803390503,
0.25
],
[
0.1693965047597885,
0.8306034803390503,
0.25
],
[
0.1693965047597885,
0.338793009519577,
0.25
]
] |
{
"a": 5.746017932891846,
"b": 5.746017932891846,
"c": 4.639822959899902,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuAg3
|
hard_negative
| false
| null | 0
| 0.085708
| 0.085708
| true
|
[
"metallic"
] | null |
mp-984353
|
[
"As",
"Au"
] |
[
33,
33,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3336629867553711,
0.16683149337768555,
0.75
],
[
0.8331685066223145,
0.16683149337768555,
0.75
],
[
0.8331685066223145,
0.6663370132446289,
0.75
],
[
0.6663370132446289,
0.8331685066223145,
0.25
],
[
0.16683149337768555,
0.8331685066223145,
0.25
],
[
0.16683149337768555,
0.3336629867553711,
0.25
]
] |
{
"a": 5.958985328674316,
"b": 5.958985328674316,
"c": 4.8089070320129395,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AsAu3
|
hard_negative
| false
| null | 0
| 0.150763
| 0.150763
| true
|
[
"metallic"
] | null |
mp-984358
|
[
"O",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
8,
8
] | 8
| 2
|
[
[
0.18666699528694153,
0.37333399057388306,
0.25
],
[
0.18666699528694153,
0.8133329749107361,
0.25
],
[
0.6266660094261169,
0.8133329749107361,
0.25
],
[
0.8133329749107361,
0.6266660094261169,
0.75
],
[
0.8133329749107361,
0.18666699528694153,
0.75
],
[
0.37333399057388306,
0.18666699528694153,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.458232402801514,
"b": 7.458232402801514,
"c": 2.9351279735565186,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Au3O
|
hard_negative
| false
| null | 0
| 0.387308
| 0.196536
| true
|
[
"oxide",
"metallic"
] | null |
mp-984359
|
[
"O",
"Dy"
] |
[
66,
66,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.36204299330711365,
0.18102149665355682,
0.75
],
[
0.818978488445282,
0.18102149665355682,
0.75
],
[
0.818978488445282,
0.637956976890564,
0.75
],
[
0.637956976890564,
0.818978488445282,
0.25
],
[
0.18102149665355682,
0.818978488445282,
0.25
],
[
0.18102149665355682,
0.36204299330711365,
0.25
]
] |
{
"a": 4.652964115142822,
"b": 4.652964115142822,
"c": 4.659951210021973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
DyO3
|
hard_negative
| false
| null | 0
| 0.509399
| -1.993754
| true
|
[
"oxide",
"metallic"
] | null |
mp-984597
|
[
"S",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
16,
16
] | 8
| 2
|
[
[
0.3325220048427582,
0.1662610024213791,
0.75
],
[
0.8337389826774597,
0.1662610024213791,
0.75
],
[
0.8337389826774597,
0.6674780249595642,
0.75
],
[
0.6674780249595642,
0.8337389826774597,
0.25
],
[
0.1662610024213791,
0.8337389826774597,
0.25
],
[
0.1662610024213791,
0.3325220048427582,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.887958526611328,
"b": 5.887958526611328,
"c": 4.8245930671691895,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Au3S
|
hard_negative
| false
| null | 0
| 0.404246
| 0.31549
| true
|
[
"sulfide",
"metallic"
] | null |
mp-984612
|
[
"Be",
"Ru"
] |
[
4,
4,
4,
4,
4,
4,
44,
44
] | 8
| 2
|
[
[
0.16086560487747192,
0.32173120975494385,
0.25
],
[
0.6782687902450562,
0.8391343951225281,
0.25
],
[
0.16086560487747192,
0.8391343951225281,
0.25
],
[
0.8391343951225281,
0.6782687902450562,
0.75
],
[
0.32173120975494385,
0.16086560487747192,
0.75
],
[
0.8391343951225281,
0.16086560487747192,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 4.77756404876709,
"b": 4.77756404876709,
"c": 3.756812572479248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Be3Ru
|
hard_negative
| false
| null | 0
| 0.024404
| -0.310026
| true
|
[
"metallic"
] | null |
mp-984699
|
[
"Sr",
"Ba"
] |
[
56,
56,
38,
38,
38,
38,
38,
38
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
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0.16502827405929565,
0.3300565481185913,
0.25
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0.6699434518814087,
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0.25
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0.16502827405929565,
0.8349717259407043,
0.25
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0.8349717259407043,
0.6699434518814087,
0.75
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0.3300565481185913,
0.16502827405929565,
0.75
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[
0.8349717259407043,
0.16502827405929565,
0.75
]
] |
{
"a": 8.76061725616455,
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"c": 7.118805885314941,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaSr3
|
hard_negative
| false
| null | 0
| 0.025372
| 0.021909
| true
|
[
"metallic"
] | null |
mp-984725
|
[
"Ba",
"Tl"
] |
[
56,
56,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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0.146879643201828,
0.293759286403656,
0.25
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[
0.706240713596344,
0.8531203866004944,
0.25
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0.146879643201828,
0.8531203866004944,
0.25
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0.8531203866004944,
0.706240713596344,
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0.293759286403656,
0.146879643201828,
0.75
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[
0.8531203866004944,
0.146879643201828,
0.75
]
] |
{
"a": 7.822203636169434,
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"c": 5.083938121795654,
"alpha": 90,
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"gamma": 120
}
| 194
|
BaTl3
|
hard_negative
| false
| null | 0
| 0.002586
| -0.289495
| true
|
[
"metallic"
] | null |
mp-984744
|
[
"Ca",
"Tl"
] |
[
20,
20,
20,
20,
20,
20,
81,
81
] | 8
| 2
|
[
[
0.17632734775543213,
0.35265469551086426,
0.25
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[
0.6473453044891357,
0.8236726522445679,
0.25
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[
0.17632734775543213,
0.8236726522445679,
0.25
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[
0.8236726522445679,
0.6473453044891357,
0.75
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[
0.35265469551086426,
0.17632734775543213,
0.75
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0.8236726522445679,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.375839710235596,
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"c": 5.568697929382324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ca3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.270518
| true
|
[
"metallic"
] | null |
mp-984754
|
[
"Pm",
"Ho"
] |
[
61,
61,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16526009142398834,
0.3305201828479767,
0.25
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[
0.6694798469543457,
0.8347399234771729,
0.25
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[
0.16526009142398834,
0.8347399234771729,
0.25
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[
0.8347399234771729,
0.6694798469543457,
0.75
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[
0.3305201828479767,
0.16526009142398834,
0.75
],
[
0.8347399234771729,
0.16526009142398834,
0.75
]
] |
{
"a": 7.300995349884033,
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"c": 5.616143703460693,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmHo3
|
hard_negative
| false
| null | 0
| 0.011891
| 0.011891
| true
|
[
"metallic"
] | null |
mp-984765
|
[
"Te",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
52,
52
] | 8
| 2
|
[
[
0.3550879955291748,
0.1775439977645874,
0.75
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[
0.8224560022354126,
0.1775439977645874,
0.75
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0.8224560022354126,
0.6449120044708252,
0.75
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[
0.6449120044708252,
0.8224560022354126,
0.25
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[
0.1775439977645874,
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0.25
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0.1775439977645874,
0.3550879955291748,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.9810638427734375,
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"c": 6.237486839294434,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ba3Te
|
hard_negative
| false
| null | 0
| 0.353252
| -0.648536
| true
|
[
"metallic"
] | null |
mp-984873
|
[
"Al",
"Fe"
] |
[
13,
13,
13,
13,
13,
13,
26,
26
] | 8
| 2
|
[
[
0.3426060080528259,
0.17130300402641296,
0.75
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[
0.8286970257759094,
0.17130300402641296,
0.75
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[
0.8286970257759094,
0.6573939919471741,
0.75
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[
0.6573939919471741,
0.8286970257759094,
0.25
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0.17130300402641296,
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0.25
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0.17130300402641296,
0.3426060080528259,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.374975681304932,
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"c": 4.373848915100098,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Al3Fe
|
hard_negative
| false
| null | 0
| 0.172696
| -0.154062
| true
|
[
"metallic"
] | null |
mp-985284
|
[
"Ce",
"Pa"
] |
[
58,
58,
58,
58,
58,
58,
91,
91
] | 8
| 2
|
[
[
0.16975699365139008,
0.33951398730278015,
0.25
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[
0.16975699365139008,
0.8302429914474487,
0.25
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[
0.6604859828948975,
0.8302429914474487,
0.25
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[
0.8302429914474487,
0.6604859828948975,
0.75
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0.8302429914474487,
0.16975699365139008,
0.75
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0.33951398730278015,
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0.75
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.505978107452393,
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"c": 5.665678024291992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce3Pa
|
hard_negative
| false
| null | 0
| 0.11435
| 0.11435
| true
|
[
"metallic"
] | null |
mp-985287
|
[
"Ag",
"Au"
] |
[
47,
47,
79,
79,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.3345314860343933,
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0.75
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[
0.832734227180481,
0.16726574301719666,
0.75
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0.832734227180481,
0.6654685139656067,
0.75
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[
0.6654685139656067,
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0.25
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0.16726574301719666,
0.832734227180481,
0.25
],
[
0.16726574301719666,
0.3345314860343933,
0.25
]
] |
{
"a": 5.778217792510986,
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"c": 4.8629984855651855,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AgAu3
|
hard_negative
| false
| null | 0
| 0.01118
| -0.053705
| true
|
[
"metallic"
] | null |
mp-985288
|
[
"As",
"W"
] |
[
33,
33,
33,
33,
33,
33,
74,
74
] | 8
| 2
|
[
[
0.37414100766181946,
0.18707050383090973,
0.75
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[
0.8129295110702515,
0.18707050383090973,
0.75
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[
0.8129295110702515,
0.6258590221405029,
0.75
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[
0.6258590221405029,
0.8129295110702515,
0.25
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[
0.18707050383090973,
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0.25
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0.18707050383090973,
0.37414100766181946,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.061816215515137,
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"c": 4.612785816192627,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
As3W
|
hard_negative
| false
| null | 0
| 0.663019
| 0.605038
| true
|
[
"metallic"
] | null |
mp-985291
|
[
"Hg",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
80,
80
] | 8
| 2
|
[
[
0.35193800926208496,
0.17596900463104248,
0.75
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[
0.8240309953689575,
0.17596900463104248,
0.75
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0.8240309953689575,
0.648061990737915,
0.75
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0.648061990737915,
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0.25
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[
0.17596900463104248,
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0.17596900463104248,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.7049560546875,
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"c": 5.912549018859863,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Hg
|
hard_negative
| false
| null | 0
| 0.067723
| -0.091357
| true
|
[
"metallic"
] | null |
mp-985294
|
[
"Er",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
68,
68
] | 8
| 2
|
[
[
0.3392550051212311,
0.16962750256061554,
0.75
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[
0.8303725123405457,
0.16962750256061554,
0.75
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[
0.8303725123405457,
0.6607450246810913,
0.75
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0.6607450246810913,
0.8303725123405457,
0.25
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[
0.16962750256061554,
0.8303725123405457,
0.25
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[
0.16962750256061554,
0.3392550051212311,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.816836357116699,
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"c": 6.258408069610596,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Er
|
hard_negative
| false
| null | 0
| 0.071818
| 0.071818
| true
|
[
"metallic"
] | null |
mp-985302
|
[
"Pr",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
59,
59
] | 8
| 2
|
[
[
0.16825509071350098,
0.33651018142700195,
0.25
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[
0.663489818572998,
0.831744909286499,
0.25
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[
0.16825509071350098,
0.831744909286499,
0.25
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[
0.831744909286499,
0.663489818572998,
0.75
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[
0.33651018142700195,
0.16825509071350098,
0.75
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[
0.831744909286499,
0.16825509071350098,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.010202407836914,
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"c": 6.3588056564331055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Pr
|
hard_negative
| false
| null | 0
| 0.0178
| 0.0178
| true
|
[
"metallic"
] | null |
mp-985303
|
[
"Ac",
"Th"
] |
[
89,
89,
89,
89,
89,
89,
90,
90
] | 8
| 2
|
[
[
0.34132200479507446,
0.17066100239753723,
0.75
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[
0.8293390274047852,
0.17066100239753723,
0.75
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[
0.8293390274047852,
0.6586779952049255,
0.75
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[
0.6586779952049255,
0.8293390274047852,
0.25
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[
0.17066100239753723,
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0.25
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[
0.17066100239753723,
0.34132200479507446,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.779495716094971,
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"c": 6.322327136993408,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Th
|
hard_negative
| false
| null | 0
| 0.129703
| 0.129703
| true
|
[
"metallic"
] | null |
mp-985305
|
[
"In",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
49,
49
] | 8
| 2
|
[
[
0.17718903720378876,
0.3543780744075775,
0.25
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[
0.6456218957901001,
0.82281094789505,
0.25
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[
0.17718903720378876,
0.82281094789505,
0.25
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[
0.82281094789505,
0.6456218957901001,
0.75
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[
0.3543780744075775,
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0.75
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[
0.82281094789505,
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0.75
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0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.726781845092773,
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"c": 5.980658531188965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3In
|
hard_negative
| false
| null | 0
| 0
| -0.250224
| true
|
[
"metallic"
] | null |
mp-985437
|
[
"Er",
"Lu"
] |
[
68,
68,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.16625483334064484,
0.3325096666812897,
0.25
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[
0.6674903035163879,
0.8337451815605164,
0.25
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[
0.16625483334064484,
0.8337451815605164,
0.25
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[
0.8337451815605164,
0.6674903035163879,
0.75
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[
0.3325096666812897,
0.16625483334064484,
0.75
],
[
0.8337451815605164,
0.16625483334064484,
0.75
]
] |
{
"a": 7.070101737976074,
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"c": 5.4647345542907715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ErLu3
|
hard_negative
| false
| null | 0
| 0.004061
| 0.004061
| true
|
[
"metallic"
] | null |
mp-985475
|
[
"Fe",
"Mo"
] |
[
26,
26,
26,
26,
26,
26,
42,
42
] | 8
| 2
|
[
[
0.16079600155353546,
0.3215920031070709,
0.25
],
[
0.16079600155353546,
0.8392040133476257,
0.25
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[
0.6784080266952515,
0.8392040133476257,
0.25
],
[
0.8392040133476257,
0.6784080266952515,
0.75
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[
0.8392040133476257,
0.16079600155353546,
0.75
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[
0.3215920031070709,
0.16079600155353546,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.128984451293945,
"b": 5.128984451293945,
"c": 4.109243869781494,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe3Mo
|
hard_negative
| false
| null | 0
| 0.08415
| 0.081491
| true
|
[
"metallic"
] | null |
mp-985506
|
[
"Tl",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
81,
81
] | 8
| 2
|
[
[
0.17724911868572235,
0.3544982373714447,
0.25
],
[
0.6455017924308777,
0.8227508664131165,
0.25
],
[
0.17724911868572235,
0.8227508664131165,
0.25
],
[
0.8227508664131165,
0.6455017924308777,
0.75
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[
0.3544982373714447,
0.17724911868572235,
0.75
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[
0.8227508664131165,
0.17724911868572235,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.764830589294434,
"b": 7.764830589294434,
"c": 5.922165870666504,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.163814
| true
|
[
"metallic"
] | null |
mp-985540
|
[
"La",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
57,
57
] | 8
| 2
|
[
[
0.8318799138069153,
0.16812007129192352,
0.75
],
[
0.33624014258384705,
0.16812007129192352,
0.75
],
[
0.8318799138069153,
0.6637598872184753,
0.75
],
[
0.16812007129192352,
0.8318799138069153,
0.25
],
[
0.6637598872184753,
0.8318799138069153,
0.25
],
[
0.16812007129192352,
0.33624014258384705,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.021584510803223,
"b": 8.021584510803223,
"c": 6.506244659423828,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3La
|
hard_negative
| false
| null | 0
| 0.024142
| 0.024142
| true
|
[
"metallic"
] | null |
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