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-1106087
|
[
"Ga",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
31,
31,
31,
31,
31,
31,
31,
31
] | 20
| 2
|
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0.15702299773693085,
0.842976987361908,
0.5
],
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0.842976987361908,
0.15702299773693085,
0.5
],
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0.34297698736190796,
0.34297698736190796,
0
],
[
0.657023012638092,
0.657023012638092,
0
],
[
0.6958670020103455,
0.6958670020103455,
0.5
],
[
0.30413299798965454,
0.30413299798965454,
0.5
],
[
0.8041329979896545,
0.19586700201034546,
0
],
[
0.19586700201034546,
0.8041329979896545,
0
],
[
0.37997201085090637,
0.620028018951416,
0.29798200726509094
],
[
0.620028018951416,
0.37997201085090637,
0.29798200726509094
],
[
0.12002799659967422,
0.12002799659967422,
0.7979819774627686
],
[
0.879971981048584,
0.879971981048584,
0.7979819774627686
],
[
0.620028018951416,
0.37997201085090637,
0.7020180225372314
],
[
0.37997201085090637,
0.620028018951416,
0.7020180225372314
],
[
0.879971981048584,
0.879971981048584,
0.20201799273490906
],
[
0.12002799659967422,
0.12002799659967422,
0.20201799273490906
]
] |
{
"a": 8.393973350524902,
"b": 8.393973350524902,
"c": 7.190723896026611,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ce3Ga2
|
hard_negative
| false
| null | 0
| 0.017467
| -0.492724
| true
|
[
"metallic"
] | null |
mp-1106135
|
[
"Al",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
67,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0.8488503098487854,
0.1511497050523758,
0.5
],
[
0.1511497050523758,
0.8488503098487854,
0.5
],
[
0.348850280046463,
0.348850280046463,
0
],
[
0.6511496901512146,
0.6511496901512146,
0
],
[
0.7983794212341309,
0.20162059366703033,
0
],
[
0.20162059366703033,
0.7983794212341309,
0
],
[
0.29837939143180847,
0.29837939143180847,
0.5
],
[
0.7016205787658691,
0.7016205787658691,
0.5
],
[
0.618507981300354,
0.381492018699646,
0.3035765588283539
],
[
0.381492018699646,
0.618507981300354,
0.3035765588283539
],
[
0.11850796639919281,
0.11850796639919281,
0.8035765886306763
],
[
0.881492018699646,
0.881492018699646,
0.8035765886306763
],
[
0.618507981300354,
0.381492018699646,
0.6964234113693237
],
[
0.381492018699646,
0.618507981300354,
0.6964234113693237
],
[
0.11850796639919281,
0.11850796639919281,
0.19642342627048492
],
[
0.881492018699646,
0.881492018699646,
0.19642342627048492
]
] |
{
"a": 8.153420448303223,
"b": 8.153420448303223,
"c": 7.590405464172363,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ho3Al2
|
hard_negative
| false
| null | 0
| 0.018532
| -0.37945
| true
|
[
"metallic"
] | null |
mp-1147607
|
[
"S",
"In"
] |
[
49,
49,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3064349889755249,
0.3064349889755249,
0
],
[
0.6935650110244751,
0.6935650110244751,
0
],
[
0.8064349889755249,
0.1935649961233139,
0.5
],
[
0.1935649961233139,
0.8064349889755249,
0.5
]
] |
{
"a": 6.152287006378174,
"b": 6.152287006378174,
"c": 3.96012806892395,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
InS2
|
hard_negative
| false
| null | 0
| 0.33724
| -0.282387
| true
|
[
"sulfide",
"metallic"
] | null |
mp-11725
|
[
"C",
"O"
] |
[
6,
6,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.32679283618927,
0.67320716381073,
0
],
[
0.67320716381073,
0.32679283618927,
0
],
[
0.82679283618927,
0.82679283618927,
0.5
],
[
0.17320716381072998,
0.17320716381072998,
0.5
]
] |
{
"a": 4.761419296264648,
"b": 4.761419296264648,
"c": 3.836282253265381,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CO2
|
general_inorganic
| false
| null | 6.4419
| 0.006945
| -1.761778
| false
|
[
"oxide"
] | null |
mp-1183765
|
[
"Cr",
"Br"
] |
[
24,
24,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.31801900267601013,
0.31801900267601013,
0
],
[
0.6819810271263123,
0.6819810271263123,
0
],
[
0.8180189728736877,
0.18198099732398987,
0.5
],
[
0.18198099732398987,
0.8180189728736877,
0.5
]
] |
{
"a": 6.741987228393555,
"b": 6.741987228393555,
"c": 3.748060941696167,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CrBr2
|
hard_negative
| false
| null | 0
| 0.085592
| -0.996545
| true
|
[
"halide",
"metallic"
] | null |
mp-1183892
|
[
"Cl",
"Eu"
] |
[
63,
63,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3035264015197754,
0.3035264015197754,
0
],
[
0.6964735984802246,
0.6964735984802246,
0
],
[
0.1964736133813858,
0.8035264015197754,
0.5
],
[
0.8035264015197754,
0.1964736133813858,
0.5
]
] |
{
"a": 6.671262741088867,
"b": 6.671262741088867,
"c": 4.412793159484863,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
EuCl2
|
general_inorganic
| false
| null | 1.2109
| 0.045195
| -2.628266
| false
|
[
"halide"
] | null |
mp-1184048
|
[
"N",
"Eu"
] |
[
63,
63,
63,
63,
7,
7
] | 6
| 2
|
[
[
0.30756399035453796,
0.30756399035453796,
0
],
[
0.6924359798431396,
0.6924359798431396,
0
],
[
0.8075640201568604,
0.19243599474430084,
0.5
],
[
0.19243599474430084,
0.8075640201568604,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 6.314648151397705,
"b": 6.314648151397705,
"c": 3.6062679290771484,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Eu2N
|
hard_negative
| false
| null | 0
| 0.066702
| -0.840461
| true
|
[
"metallic"
] | null |
mp-1184708
|
[
"Ge",
"Br"
] |
[
32,
32,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2976056933403015,
0.2976056933403015,
0
],
[
0.7023943066596985,
0.7023943066596985,
0
],
[
0.7976056933403015,
0.2023943066596985,
0.5
],
[
0.2023943066596985,
0.7976056933403015,
0.5
]
] |
{
"a": 6.685738563537598,
"b": 6.685738563537598,
"c": 4.092918395996094,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
GeBr2
|
general_inorganic
| false
| null | 1.4259
| 0.032695
| -0.89529
| false
|
[
"halide"
] | null |
mp-1184741
|
[
"Br",
"Ho"
] |
[
67,
67,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2824609875679016,
0.2824609875679016,
0
],
[
0.7175390124320984,
0.7175390124320984,
0
],
[
0.7824609875679016,
0.2175389975309372,
0.5
],
[
0.2175389975309372,
0.7824609875679016,
0.5
]
] |
{
"a": 7.277470111846924,
"b": 7.277470111846924,
"c": 3.6385281085968018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
HoBr2
|
hard_negative
| false
| null | 0
| 0.136598
| -1.851612
| true
|
[
"halide",
"metallic"
] | null |
mp-1184879
|
[
"Br",
"I"
] |
[
53,
53,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25182101130485535,
0.25182101130485535,
0
],
[
0.748179018497467,
0.748179018497467,
0
],
[
0.751820981502533,
0.24817900359630585,
0.5
],
[
0.24817900359630585,
0.751820981502533,
0.5
]
] |
{
"a": 7.446156978607178,
"b": 7.446156978607178,
"c": 4.8564372062683105,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
IBr2
|
hard_negative
| false
| null | 0
| 0
| -0.29838
| true
|
[
"halide",
"metallic"
] | null |
mp-1186558
|
[
"Br",
"Pm"
] |
[
61,
61,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2800385057926178,
0.2800385057926178,
0
],
[
0.7199614644050598,
0.7199614644050598,
0
],
[
0.7800385355949402,
0.219961479306221,
0.5
],
[
0.219961479306221,
0.7800385355949402,
0.5
]
] |
{
"a": 7.445237636566162,
"b": 7.445237636566162,
"c": 3.699181079864502,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PmBr2
|
hard_negative
| false
| null | 0
| 0.045208
| -1.965691
| true
|
[
"halide",
"metallic"
] | null |
mp-1188283
|
[
"N",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
7,
7
] | 18
| 2
|
[
[
0.15730278193950653,
0.8426972031593323,
0.5
],
[
0.8426972031593323,
0.15730278193950653,
0.5
],
[
0.6573027968406677,
0.6573027968406677,
0
],
[
0.34269723296165466,
0.34269723296165466,
0
],
[
0.6126722097396851,
0.38732779026031494,
0.5
],
[
0.38732779026031494,
0.6126722097396851,
0.5
],
[
0.11267220228910446,
0.11267220228910446,
0
],
[
0.8873277902603149,
0.8873277902603149,
0
],
[
0.6267507672309875,
0.8850889801979065,
0.5
],
[
0.37324923276901245,
0.11491101235151291,
0.5
],
[
0.12675076723098755,
0.6149110198020935,
0
],
[
0.8732492327690125,
0.3850889801979065,
0
],
[
0.8850889801979065,
0.6267507672309875,
0.5
],
[
0.11491101235151291,
0.37324923276901245,
0.5
],
[
0.6149110198020935,
0.12675076723098755,
0
],
[
0.3850889801979065,
0.8732492327690125,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
]
] |
{
"a": 8.684593200683594,
"b": 8.684593200683594,
"c": 2.9654195308685303,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
V8N
|
hard_negative
| false
| null | 0
| 0
| -0.377197
| true
|
[
"metallic"
] | null |
mp-1188363
|
[
"Na",
"Ru"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.6978129744529724,
0.9677349925041199,
0.5
],
[
0.3021869957447052,
0.03226500004529953,
0.5
],
[
0.1978130042552948,
0.5322650074958801,
0
],
[
0.8021870255470276,
0.4677349925041199,
0
],
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0.9677349925041199,
0.6978129744529724,
0.5
],
[
0.03226500004529953,
0.3021869957447052,
0.5
],
[
0.5322650074958801,
0.1978130042552948,
0
],
[
0.4677349925041199,
0.8021870255470276,
0
],
[
0.3778739869594574,
0.3778739869594574,
0.5
],
[
0.6221259832382202,
0.6221259832382202,
0.5
],
[
0.8778740167617798,
0.12212599813938141,
0
],
[
0.12212599813938141,
0.8778740167617798,
0
],
[
0.7088829874992371,
0.29111701250076294,
0.5
],
[
0.29111701250076294,
0.7088829874992371,
0.5
],
[
0.20888300240039825,
0.20888300240039825,
0
],
[
0.7911170125007629,
0.7911170125007629,
0
]
] |
{
"a": 9.410104751586914,
"b": 9.410104751586914,
"c": 4.794969081878662,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Na3Ru
|
hard_negative
| false
| null | 0
| 0.873309
| 0.873309
| true
|
[
"metallic"
] | null |
mp-1188393
|
[
"Ga",
"Re"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
75,
75,
75,
75
] | 16
| 2
|
[
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0.33301159739494324,
0.6669883728027344,
0.24345837533473969
],
[
0.6669883728027344,
0.33301159739494324,
0.24345837533473969
],
[
0.16698840260505676,
0.16698840260505676,
0.7434583902359009
],
[
0.8330116271972656,
0.8330116271972656,
0.7434583902359009
],
[
0.6669883728027344,
0.33301159739494324,
0.7565416097640991
],
[
0.33301159739494324,
0.6669883728027344,
0.7565416097640991
],
[
0.8330116271972656,
0.8330116271972656,
0.2565416395664215
],
[
0.16698840260505676,
0.16698840260505676,
0.2565416395664215
],
[
0.14362624287605286,
0.8563737869262695,
0.5
],
[
0.8563737869262695,
0.14362624287605286,
0.5
],
[
0.35637375712394714,
0.35637375712394714,
0
],
[
0.6436262130737305,
0.6436262130737305,
0
]
] |
{
"a": 6.4756035804748535,
"b": 6.4756035804748535,
"c": 7.027869701385498,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ga3Re
|
hard_negative
| false
| null | 0
| 0.038573
| -0.110712
| true
|
[
"metallic"
] | null |
mp-1188702
|
[
"Na",
"Os"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
76,
76,
76,
76
] | 16
| 2
|
[
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{
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}
| 136
|
Na3Os
|
hard_negative
| false
| null | 0
| 1.178122
| 1.178122
| true
|
[
"metallic"
] | null |
mp-1188977
|
[
"Ga",
"Rh"
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[
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31,
31,
31,
31,
31,
31,
31,
31,
31,
45,
45,
45,
45
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| 2
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{
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}
| 136
|
Ga3Rh
|
hard_negative
| false
| null | 0
| 0.01192
| -0.42483
| true
|
[
"metallic"
] | null |
mp-1189634
|
[
"Ga",
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[
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31,
31,
31,
31,
31,
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31,
77,
77,
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{
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"alpha": 90,
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}
| 136
|
Ga3Ir
|
hard_negative
| false
| null | 0
| 0.022757
| -0.388645
| true
|
[
"metallic"
] | null |
mp-1192771
|
[
"W",
"Os"
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[
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74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
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{
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}
| 136
|
OsW2
|
hard_negative
| false
| null | 0
| 0.029564
| 0.007132
| true
|
[
"metallic"
] | null |
mp-1192954
|
[
"Nb",
"Pt"
] |
[
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41,
41,
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41,
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41,
41,
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78,
78,
78,
78,
78,
78,
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78,
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| 2
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{
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"c": 5.164021015167236,
"alpha": 90,
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}
| 136
|
Nb2Pt
|
hard_negative
| false
| null | 0
| 0
| -0.516182
| true
|
[
"metallic"
] | null |
mp-1193202
|
[
"Mo",
"Ru"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
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42,
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42,
42,
42,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 30
| 2
|
[
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] |
{
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"alpha": 90,
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}
| 136
|
Mo2Ru
|
hard_negative
| false
| null | 0
| 0.046111
| 0.023083
| true
|
[
"metallic"
] | null |
mp-1193531
|
[
"Al",
"Ta"
] |
[
73,
73,
73,
73,
73,
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73,
73,
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73,
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73,
73,
73,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30
| 2
|
[
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] |
{
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"c": 5.195449352264404,
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}
| 136
|
Ta2Al
|
hard_negative
| false
| null | 0
| 0
| -0.295702
| true
|
[
"metallic"
] | null |
mp-1193848
|
[
"Zr",
"Re"
] |
[
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40,
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40,
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40,
40,
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75,
75,
75,
75,
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75,
75,
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] | 30
| 2
|
[
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0.09648700058460236,
0.9035130143165588,
0.8415060043334961
],
[
0.5964869856834412,
0.5964869856834412,
0.3415060043334961
],
[
0.40351301431655884,
0.40351301431655884,
0.3415060043334961
]
] |
{
"a": 11.907588005065918,
"b": 11.907588005065918,
"c": 17.190391540527344,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Nb4Ga5
|
hard_negative
| false
| null | 0
| 0.00317
| -0.404106
| true
|
[
"metallic"
] | null |
mp-1205302
|
[
"O",
"Tc"
] |
[
43,
43,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.2842373251914978,
0.7157626748085022,
0.5
],
[
0.7842373251914978,
0.7842373251914978,
0
],
[
0.7157626748085022,
0.2842373251914978,
0.5
],
[
0.2157626748085022,
0.2157626748085022,
0
]
] |
{
"a": 4.79506778717041,
"b": 4.79506778717041,
"c": 2.740082025527954,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TcO2
|
hard_negative
| false
| null | 0
| 0.078576
| -1.804789
| true
|
[
"oxide",
"metallic"
] | null |
mp-1207421
|
[
"Zn",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
30,
30,
30,
30,
30,
30,
30,
30
] | 20
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.7953498363494873,
0.2046501487493515,
0
],
[
0.2046501487493515,
0.7953498363494873,
0
],
[
0.2953498363494873,
0.2953498363494873,
0.5
],
[
0.7046501636505127,
0.7046501636505127,
0.5
],
[
0.6481518745422363,
0.6481518745422363,
0
],
[
0.35184812545776367,
0.35184812545776367,
0
],
[
0.8518481254577637,
0.14815187454223633,
0.5
],
[
0.14815187454223633,
0.8518481254577637,
0.5
],
[
0.8782984614372253,
0.8782984614372253,
0.19530174136161804
],
[
0.12170154601335526,
0.12170154601335526,
0.8046982884407043
],
[
0.12170154601335526,
0.12170154601335526,
0.19530174136161804
],
[
0.6217015385627747,
0.37829846143722534,
0.6953017115592957
],
[
0.6217015385627747,
0.37829846143722534,
0.30469825863838196
],
[
0.8782984614372253,
0.8782984614372253,
0.8046982884407043
],
[
0.37829846143722534,
0.6217015385627747,
0.30469825863838196
],
[
0.37829846143722534,
0.6217015385627747,
0.6953017115592957
]
] |
{
"a": 7.570402145385742,
"b": 7.570402145385742,
"c": 6.851021766662598,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Zr3Zn2
|
hard_negative
| false
| null | 0
| 0.031754
| -0.229089
| true
|
[
"metallic"
] | null |
mp-1238787
|
[
"O",
"Na"
] |
[
11,
11,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.11067300289869308,
0.8893269896507263,
0.5
],
[
0.8893269896507263,
0.11067300289869308,
0.5
],
[
0.3893269896507263,
0.3893269896507263,
0
],
[
0.6106730103492737,
0.6106730103492737,
0
]
] |
{
"a": 4.328703880310059,
"b": 4.328703880310059,
"c": 4.578505039215088,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
NaO2
|
hard_negative
| false
| null | 0
| 0.065687
| -0.842041
| true
|
[
"oxide",
"metallic"
] | null |
mp-1249
|
[
"F",
"Mg"
] |
[
12,
12,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6970798373222351,
0.6970798373222351,
0
],
[
0.1970798671245575,
0.8029201626777649,
0.5
],
[
0.3029201328754425,
0.3029201328754425,
0
],
[
0.8029201626777649,
0.1970798671245575,
0.5
]
] |
{
"a": 4.615196704864502,
"b": 4.615196704864502,
"c": 3.047783613204956,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgF2
|
general_inorganic
| false
| null | 6.824
| 0
| -3.824041
| false
|
[
"halide"
] | null |
mp-12875
|
[
"O",
"Re"
] |
[
75,
75,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7175830006599426,
0.7175830006599426,
0
],
[
0.7824169993400574,
0.21758300065994263,
0.5
],
[
0.2824169993400574,
0.2824169993400574,
0
],
[
0.21758300065994263,
0.7824169993400574,
0.5
]
] |
{
"a": 4.924958229064941,
"b": 4.924958229064941,
"c": 2.7427470684051514,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ReO2
|
hard_negative
| false
| null | 0
| 0.123386
| -1.773938
| true
|
[
"oxide",
"metallic"
] | null |
mp-13151
|
[
"B",
"N"
] |
[
5,
5,
5,
5,
7,
7,
7,
7
] | 8
| 2
|
[
[
0.8257169723510742,
0.1742829978466034,
0.5
],
[
0.3257170021533966,
0.3257170021533966,
0
],
[
0.6742830276489258,
0.6742830276489258,
0
],
[
0.1742829978466034,
0.8257169723510742,
0.5
],
[
0.8126009702682495,
0.8126009702682495,
0.5
],
[
0.6873990297317505,
0.3126010000705719,
0
],
[
0.3126010000705719,
0.6873990297317505,
0
],
[
0.1873989999294281,
0.1873989999294281,
0.5
]
] |
{
"a": 4.424222946166992,
"b": 4.424222946166992,
"c": 2.550355911254883,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
BN
|
general_inorganic
| false
| null | 4.7783
| 0.179176
| -1.233803
| false
| null | null |
mp-13470
|
[
"Al",
"Zr"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.15858162939548492,
0.15858162939548492,
0
],
[
0.34141838550567627,
0.6585816144943237,
0.5
],
[
0.6585816144943237,
0.34141838550567627,
0.5
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[
0.8414183855056763,
0.8414183855056763,
0
],
[
0.3028090000152588,
0.6971909999847412,
0
],
[
0.8028090000152588,
0.8028090000152588,
0.5
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[
0.1971909999847412,
0.1971909999847412,
0.5
],
[
0.6971909999847412,
0.3028090000152588,
0
],
[
0.3792135417461395,
0.3792135417461395,
0.7842322587966919
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[
0.12078646570444107,
0.8792135119438171,
0.2842322289943695
],
[
0.8792135119438171,
0.12078646570444107,
0.2842322289943695
],
[
0.6207864880561829,
0.6207864880561829,
0.7842322587966919
],
[
0.8792135119438171,
0.12078646570444107,
0.7157677412033081
],
[
0.12078646570444107,
0.8792135119438171,
0.7157677412033081
],
[
0.3792135417461395,
0.3792135417461395,
0.2157677561044693
],
[
0.6207864880561829,
0.6207864880561829,
0.2157677561044693
]
] |
{
"a": 7.653561592102051,
"b": 7.653561592102051,
"c": 6.98329496383667,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Zr3Al2
|
hard_negative
| false
| null | 0
| 0.036176
| -0.450382
| true
|
[
"metallic"
] | null |
mp-1619
|
[
"Si",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28
| 2
|
[
[
0.5,
0,
0.75
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
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[
0,
0.5,
0.25
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[
0,
0,
0.8301023840904236
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[
0.5,
0.5,
0.3301023840904236
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[
0.5,
0.5,
0.6698976159095764
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[
0,
0,
0.16989761590957642
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[
0.6640163660049438,
0.6640163660049438,
0
],
[
0.8359836339950562,
0.16401638090610504,
0.5
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0.16401638090610504,
0.8359836339950562,
0.5
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[
0.33598363399505615,
0.33598363399505615,
0
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0.7992697954177856,
0.7992697954177856,
0.6441678404808044
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[
0.20073021948337555,
0.20073021948337555,
0.6441678404808044
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[
0.7992697954177856,
0.7992697954177856,
0.35583212971687317
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[
0.29926976561546326,
0.7007302045822144,
0.14416785538196564
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[
0.7007302045822144,
0.29926976561546326,
0.14416785538196564
],
[
0.7007302045822144,
0.29926976561546326,
0.8558321595191956
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[
0.29926976561546326,
0.7007302045822144,
0.8558321595191956
],
[
0.20073021948337555,
0.20073021948337555,
0.35583212971687317
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[
0.7013455629348755,
0.10231348127126694,
0
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[
0.2986544668674469,
0.8976865410804749,
0
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[
0.10231348127126694,
0.7013455629348755,
0
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[
0.6023134589195251,
0.7986544370651245,
0.5
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[
0.8976865410804749,
0.2986544668674469,
0
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[
0.2013455331325531,
0.39768651127815247,
0.5
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[
0.7986544370651245,
0.6023134589195251,
0.5
],
[
0.39768651127815247,
0.2013455331325531,
0.5
]
] |
{
"a": 8.606468200683594,
"b": 8.606468200683594,
"c": 11.966863632202148,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ba3Si4
|
hard_negative
| false
| null | 0
| 0
| -0.36752
| true
|
[
"metallic"
] | null |
mp-16508
|
[
"Al",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
71,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
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[
0.5,
0,
0.75
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[
0.8482568860054016,
0.8482568860054016,
0
],
[
0.3482568860054016,
0.6517431139945984,
0.5
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[
0.6517431139945984,
0.3482568860054016,
0.5
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[
0.15174312889575958,
0.15174312889575958,
0
],
[
0.29791584610939026,
0.7020841240882874,
0
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[
0.20208413898944855,
0.20208413898944855,
0.5
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[
0.7979158759117126,
0.7979158759117126,
0.5
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[
0.7020841240882874,
0.29791584610939026,
0
],
[
0.6191680431365967,
0.6191680431365967,
0.19896529614925385
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[
0.11916805803775787,
0.8808319568634033,
0.698965311050415
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[
0.8808319568634033,
0.11916805803775787,
0.698965311050415
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[
0.3808319568634033,
0.3808319568634033,
0.19896529614925385
],
[
0.8808319568634033,
0.11916805803775787,
0.30103468894958496
],
[
0.11916805803775787,
0.8808319568634033,
0.30103468894958496
],
[
0.6191680431365967,
0.6191680431365967,
0.801034688949585
],
[
0.3808319568634033,
0.3808319568634033,
0.801034688949585
]
] |
{
"a": 7.997084140777588,
"b": 7.997084140777588,
"c": 7.432843208312988,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Lu3Al2
|
hard_negative
| false
| null | 0
| 0
| -0.378163
| true
|
[
"metallic"
] | null |
mp-16723
|
[
"Al",
"Y"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.8469046354293823,
0.8469046354293823,
0
],
[
0.3469046652317047,
0.6530953645706177,
0.5
],
[
0.6530953645706177,
0.3469046652317047,
0.5
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[
0.15309534966945648,
0.15309534966945648,
0
],
[
0.299435555934906,
0.700564444065094,
0
],
[
0.2005644589662552,
0.2005644589662552,
0.5
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[
0.799435555934906,
0.799435555934906,
0.5
],
[
0.700564444065094,
0.299435555934906,
0
],
[
0.6180118918418884,
0.6180118918418884,
0.19748127460479736
],
[
0.11801186203956604,
0.8819881081581116,
0.6974812746047974
],
[
0.8819881081581116,
0.11801186203956604,
0.6974812746047974
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[
0.38198813796043396,
0.38198813796043396,
0.19748127460479736
],
[
0.8819881081581116,
0.11801186203956604,
0.30251872539520264
],
[
0.11801186203956604,
0.8819881081581116,
0.30251872539520264
],
[
0.6180118918418884,
0.6180118918418884,
0.8025187253952026
],
[
0.38198813796043396,
0.38198813796043396,
0.8025187253952026
]
] |
{
"a": 8.236292839050293,
"b": 8.236292839050293,
"c": 7.678117275238037,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Y3Al2
|
hard_negative
| false
| null | 0
| 0.003479
| -0.385652
| true
|
[
"metallic"
] | null |
mp-17974
|
[
"Na",
"Hg"
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80,
80,
80,
80,
80
] | 20
| 2
|
[
[
0,
0.5,
0.75
],
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
0.8606032133102417,
0.8606032133102417,
0
],
[
0.3606031835079193,
0.6393967866897583,
0.5
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[
0.6393967866897583,
0.3606031835079193,
0.5
],
[
0.1393968164920807,
0.1393968164920807,
0
],
[
0.7051082253456116,
0.2948918044567108,
0
],
[
0.7948917746543884,
0.7948917746543884,
0.5
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[
0.20510821044445038,
0.20510821044445038,
0.5
],
[
0.2948918044567108,
0.7051082253456116,
0
],
[
0.6266129016876221,
0.6266129016876221,
0.8086098432540894
],
[
0.37338709831237793,
0.37338709831237793,
0.8086098432540894
],
[
0.8733870983123779,
0.12661288678646088,
0.30860984325408936
],
[
0.12661288678646088,
0.8733870983123779,
0.30860984325408936
],
[
0.6266129016876221,
0.6266129016876221,
0.19139015674591064
],
[
0.12661288678646088,
0.8733870983123779,
0.6913901567459106
],
[
0.8733870983123779,
0.12661288678646088,
0.6913901567459106
],
[
0.37338709831237793,
0.37338709831237793,
0.19139015674591064
]
] |
{
"a": 8.378475189208984,
"b": 8.378475189208984,
"c": 7.77589750289917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Na3Hg2
|
hard_negative
| false
| null | 0
| 0
| -0.231264
| true
|
[
"metallic"
] | null |
mp-18167
|
[
"Ca",
"Cd"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
48,
48,
48,
48,
48,
48,
48,
48
] | 20
| 2
|
[
[
0.14540116488933563,
0.14540116488933563,
0
],
[
0.6454011797904968,
0.3545988202095032,
0.5
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[
0.3545988202095032,
0.6454011797904968,
0.5
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[
0.8545988202095032,
0.8545988202095032,
0
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0.19928428530693054,
0.19928428530693054,
0.5
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0.6992843151092529,
0.30071571469306946,
0
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[
0.30071571469306946,
0.6992843151092529,
0
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[
0.8007156848907471,
0.8007156848907471,
0.5
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[
0.5,
0,
0.25
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[
0.5,
0,
0.75
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[
0,
0.5,
0.75
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[
0,
0.5,
0.25
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[
0.3760640323162079,
0.3760640323162079,
0.8069671392440796
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[
0.8760640621185303,
0.12393596023321152,
0.3069671094417572
],
[
0.12393596023321152,
0.8760640621185303,
0.3069671094417572
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[
0.6239359378814697,
0.6239359378814697,
0.8069671392440796
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[
0.3760640323162079,
0.3760640323162079,
0.1930328756570816
],
[
0.8760640621185303,
0.12393596023321152,
0.6930328607559204
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[
0.12393596023321152,
0.8760640621185303,
0.6930328607559204
],
[
0.6239359378814697,
0.6239359378814697,
0.1930328756570816
]
] |
{
"a": 8.79460620880127,
"b": 8.79460620880127,
"c": 8.07054328918457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ca3Cd2
|
hard_negative
| false
| null | 0
| 0
| -0.273492
| true
|
[
"metallic"
] | null |
mp-18427
|
[
"Al",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 30
| 2
|
[
[
0.3964993953704834,
0.3964993953704834,
0
],
[
0.8964993953704834,
0.103500597178936,
0.5
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[
0.103500597178936,
0.8964993953704834,
0.5
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[
0.6035006046295166,
0.6035006046295166,
0
],
[
0.12780852615833282,
0.4647846817970276,
0
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[
0.9647846817970276,
0.372191458940506,
0.5
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[
0.03521531820297241,
0.6278085112571716,
0.5
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[
0.8721914887428284,
0.5352153182029724,
0
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0.372191458940506,
0.9647846817970276,
0.5
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0.6278085112571716,
0.03521531820297241,
0.5
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0.4647846817970276,
0.12780852615833282,
0
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0.5352153182029724,
0.8721914887428284,
0
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[
0.18141554296016693,
0.18141554296016693,
0.2524540424346924
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[
0.6814155578613281,
0.31858447194099426,
0.7524540424346924
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[
0.31858447194099426,
0.6814155578613281,
0.7524540424346924
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[
0.8185844421386719,
0.8185844421386719,
0.2524540424346924
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[
0.31858447194099426,
0.6814155578613281,
0.2475459724664688
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[
0.6814155578613281,
0.31858447194099426,
0.2475459724664688
],
[
0.18141554296016693,
0.18141554296016693,
0.7475459575653076
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[
0.8185844421386719,
0.8185844421386719,
0.7475459575653076
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[
0,
0,
0
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[
0.5,
0.5,
0.5
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[
0.2612767517566681,
0.932932436466217,
0
],
[
0.43293246626853943,
0.23872323334217072,
0.5
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[
0.567067563533783,
0.7612767815589905,
0.5
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[
0.7387232184410095,
0.06706754118204117,
0
],
[
0.23872323334217072,
0.43293246626853943,
0.5
],
[
0.7612767815589905,
0.567067563533783,
0.5
],
[
0.932932436466217,
0.2612767517566681,
0
],
[
0.06706754118204117,
0.7387232184410095,
0
]
] |
{
"a": 9.992243766784668,
"b": 9.992243766784668,
"c": 5.18377685546875,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Nb2Al
|
hard_negative
| false
| null | 0
| 0
| -0.345805
| true
|
[
"metallic"
] | null |
mp-18614
|
[
"Rh",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
45,
45,
45,
45
] | 16
| 2
|
[
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0.15127916634082794,
0.15127916634082794,
0.257301926612854
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[
0.34872084856033325,
0.6512791514396667,
0.757301926612854
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[
0.6512791514396667,
0.34872084856033325,
0.757301926612854
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[
0.6512791514396667,
0.34872084856033325,
0.2426980584859848
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[
0.34872084856033325,
0.6512791514396667,
0.2426980584859848
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[
0.8487208485603333,
0.8487208485603333,
0.257301926612854
],
[
0.15127916634082794,
0.15127916634082794,
0.742698073387146
],
[
0.8487208485603333,
0.8487208485603333,
0.742698073387146
],
[
0.344095915555954,
0.344095915555954,
0
],
[
0.15590408444404602,
0.8440958857536316,
0.5
],
[
0.8440958857536316,
0.15590408444404602,
0.5
],
[
0.6559041142463684,
0.6559041142463684,
0
]
] |
{
"a": 7.036382675170898,
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"c": 7.196641445159912,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
In3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.383183
| true
|
[
"metallic"
] | null |
mp-1873
|
[
"F",
"Zn"
] |
[
30,
30,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6968616247177124,
0.6968616247177124,
0
],
[
0.1968616247177124,
0.8031383752822876,
0.5
],
[
0.3031383752822876,
0.3031383752822876,
0
],
[
0.8031383752822876,
0.1968616247177124,
0.5
]
] |
{
"a": 4.702944278717041,
"b": 4.702944278717041,
"c": 3.132890224456787,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ZnF2
|
general_inorganic
| false
| null | 3.4592
| 0
| -2.561514
| false
|
[
"halide"
] | null |
mp-19094
|
[
"O",
"V"
] |
[
23,
23,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.29964199662208557,
0.29964199662208557,
0
],
[
0.700357973575592,
0.700357973575592,
0
],
[
0.20035800337791443,
0.799642026424408,
0.5
],
[
0.799642026424408,
0.20035800337791443,
0.5
]
] |
{
"a": 4.5072021484375,
"b": 4.5072021484375,
"c": 3.044450044631958,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
VO2
|
hard_negative
| false
| null | 0
| 0.042192
| -2.480276
| true
|
[
"oxide",
"metallic"
] | null |
mp-19177
|
[
"O",
"Cr"
] |
[
24,
24,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.19725701212882996,
0.19725701212882996,
0
],
[
0.6972569823265076,
0.30274298787117004,
0.5
],
[
0.8027430176734924,
0.8027430176734924,
0
],
[
0.30274298787117004,
0.6972569823265076,
0.5
]
] |
{
"a": 4.409191608428955,
"b": 4.409191608428955,
"c": 2.913888454437256,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CrO2
|
hard_negative
| false
| null | 0.042
| 0
| -2.047701
| false
|
[
"oxide"
] | null |
mp-19372
|
[
"O",
"W"
] |
[
74,
74,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.2991029918193817,
0.2991029918193817,
0.5
],
[
0.2008969932794571,
0.7991030216217041,
0
],
[
0.7008969783782959,
0.7008969783782959,
0.5
],
[
0.7991030216217041,
0.2008969932794571,
0
]
] |
{
"a": 4.8207926750183105,
"b": 4.8207926750183105,
"c": 3.212557315826416,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
WO2
|
hard_negative
| false
| null | 0
| 0
| -2.036667
| true
|
[
"oxide",
"metallic"
] | null |
mp-2019999
|
[
"O",
"Bi"
] |
[
83,
83,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.3079380393028259,
0.6920619606971741,
0.5
],
[
0.8079380393028259,
0.8079380393028259,
0
],
[
0.19206194579601288,
0.19206194579601288,
0
],
[
0.6920619606971741,
0.3079380393028259,
0.5
]
] |
{
"a": 5.112802982330322,
"b": 5.112802982330322,
"c": 3.533276319503784,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
BiO2
|
hard_negative
| false
| null | 0
| 0.072394
| -1.38737
| true
|
[
"oxide",
"metallic"
] | null |
mp-20559
|
[
"Co",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27
] | 16
| 2
|
[
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.6517366170883179,
0.34826338291168213,
0.7429850697517395
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[
0.8482633829116821,
0.8482633829116821,
0.7570149302482605
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[
0.15173663198947906,
0.15173663198947906,
0.7570149302482605
],
[
0.34826338291168213,
0.6517366170883179,
0.7429850697517395
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[
0.34826338291168213,
0.6517366170883179,
0.2570149302482605
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[
0.6517366170883179,
0.34826338291168213,
0.2570149302482605
],
[
0.8482633829116821,
0.8482633829116821,
0.2429850846529007
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[
0.15173663198947906,
0.15173663198947906,
0.2429850846529007
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[
0.8440912365913391,
0.1559087634086609,
0
],
[
0.6559087634086609,
0.6559087634086609,
0.5
],
[
0.3440912365913391,
0.3440912365913391,
0.5
],
[
0.1559087634086609,
0.8440912365913391,
0
]
] |
{
"a": 6.180729389190674,
"b": 6.180729389190674,
"c": 6.3940229415893555,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ga3Co
|
hard_negative
| false
| null | 0
| 0
| -0.200663
| true
|
[
"metallic"
] | null |
mp-20725
|
[
"O",
"Pb"
] |
[
82,
82,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3074289560317993,
0.3074289560317993,
0
],
[
0.8074289560317993,
0.19257104396820068,
0.5
],
[
0.19257104396820068,
0.8074289560317993,
0.5
],
[
0.6925710439682007,
0.6925710439682007,
0
]
] |
{
"a": 4.994959831237793,
"b": 4.994959831237793,
"c": 3.409000873565674,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PbO2
|
hard_negative
| false
| null | 0
| 0
| -1.299647
| true
|
[
"oxide",
"metallic"
] | null |
mp-20994
|
[
"O",
"Ta"
] |
[
73,
73,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.28527599573135376,
0.7147240042686462,
0.5
],
[
0.7147240042686462,
0.28527599573135376,
0.5
],
[
0.21472400426864624,
0.21472400426864624,
0
],
[
0.7852759957313538,
0.7852759957313538,
0
]
] |
{
"a": 5.007145881652832,
"b": 5.007145881652832,
"c": 2.876101016998291,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TaO2
|
hard_negative
| false
| null | 0
| 0.09079
| -3.032669
| true
|
[
"oxide",
"metallic"
] | null |
mp-21596
|
[
"Ge",
"Ba"
] |
[
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 28
| 2
|
[
[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
0,
0.5,
0.75
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[
0,
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0.25
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[
0,
0,
0.6695939898490906
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[
0.5,
0.5,
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[
0.5,
0.5,
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[
0,
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[
0.1623300015926361,
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0
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[
0.6623299717903137,
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0.5
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[
0.3376699984073639,
0.3376699984073639,
0.5
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[
0.8376700282096863,
0.1623300015926361,
0
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[
0.8025820255279541,
0.8025820255279541,
0.8517429828643799
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[
0.1974180042743683,
0.1974180042743683,
0.8517429828643799
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[
0.8025820255279541,
0.8025820255279541,
0.14825700223445892
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[
0.3025819957256317,
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0.6974179744720459,
0.3025819957256317,
0.35174301266670227
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[
0.6974179744720459,
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0.6482570171356201
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0.3025819957256317,
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[
0.1974180042743683,
0.1974180042743683,
0.14825700223445892
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[
0.8039960265159607,
0.588608980178833,
0
],
[
0.1960040032863617,
0.4113909900188446,
0
],
[
0.588608980178833,
0.8039960265159607,
0
],
[
0.0886090025305748,
0.6960039734840393,
0.5
],
[
0.4113909900188446,
0.1960040032863617,
0
],
[
0.3039959967136383,
0.911391019821167,
0.5
],
[
0.6960039734840393,
0.0886090025305748,
0.5
],
[
0.911391019821167,
0.3039959967136383,
0.5
]
] |
{
"a": 8.678077697753906,
"b": 8.678077697753906,
"c": 12.255542755126953,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ba3Ge4
|
hard_negative
| false
| null | 0
| 0.001321
| -0.56854
| true
|
[
"metallic"
] | null |
mp-22236
|
[
"Co",
"In"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
27,
27,
27,
27
] | 16
| 2
|
[
[
0.5,
0,
0
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.6539735198020935,
0.6539735198020935,
0.2574450373649597
],
[
0.8460264801979065,
0.1539735347032547,
0.7574450373649597
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[
0.1539735347032547,
0.8460264801979065,
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[
0.1539735347032547,
0.8460264801979065,
0.24255496263504028
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[
0.8460264801979065,
0.1539735347032547,
0.24255496263504028
],
[
0.3460264503955841,
0.3460264503955841,
0.2574450373649597
],
[
0.6539735198020935,
0.6539735198020935,
0.7425549626350403
],
[
0.3460264503955841,
0.3460264503955841,
0.7425549626350403
],
[
0.8474457859992981,
0.8474457859992981,
0
],
[
0.6525542140007019,
0.3474457859992981,
0.5
],
[
0.3474457859992981,
0.6525542140007019,
0.5
],
[
0.1525542140007019,
0.1525542140007019,
0
]
] |
{
"a": 6.814876079559326,
"b": 6.814876079559326,
"c": 7.07716703414917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
In3Co
|
hard_negative
| false
| null | 0
| 0
| -0.016333
| true
|
[
"metallic"
] | null |
mp-2237
|
[
"O",
"Te"
] |
[
52,
52,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30243998765945435,
0.30243998765945435,
0
],
[
0.19755999743938446,
0.8024399876594543,
0.5
],
[
0.8024399876594543,
0.19755999743938446,
0.5
],
[
0.6975600123405457,
0.6975600123405457,
0
]
] |
{
"a": 5.097909927368164,
"b": 5.097909927368164,
"c": 3.4188621044158936,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TeO2
|
hard_negative
| false
| null | 0
| 0.225515
| -1.269545
| true
|
[
"oxide",
"metallic"
] | null |
mp-22904
|
[
"Cl",
"Ca"
] |
[
20,
20,
17,
17,
17,
17
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6967961192131042,
0.6967961192131042,
0
],
[
0.19679613411426544,
0.8032038807868958,
0.5
],
[
0.30320388078689575,
0.30320388078689575,
0
],
[
0.8032038807868958,
0.19679613411426544,
0.5
]
] |
{
"a": 6.405238628387451,
"b": 6.405238628387451,
"c": 4.184325218200684,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CaCl2
|
general_inorganic
| false
| null | 5.3533
| 0.001869
| -2.645432
| false
|
[
"halide"
] | null |
mp-23710
|
[
"H",
"Mg"
] |
[
12,
12,
1,
1,
1,
1
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.695572018623352,
0.695572018623352,
0
],
[
0.19557200372219086,
0.804427981376648,
0.5
],
[
0.30442801117897034,
0.30442801117897034,
0
],
[
0.804427981376648,
0.19557200372219086,
0.5
]
] |
{
"a": 4.476694107055664,
"b": 4.476694107055664,
"c": 2.992537021636963,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgH2
|
general_inorganic
| false
| null | 3.7097
| 0
| -0.282719
| false
| null | null |
mp-2533
|
[
"O",
"Nb"
] |
[
41,
41,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.7118313312530518,
0.7118313312530518,
0
],
[
0.21183131635189056,
0.7881686687469482,
0.5
],
[
0.28816866874694824,
0.28816866874694824,
0
],
[
0.7881686687469482,
0.21183131635189056,
0.5
]
] |
{
"a": 4.977334976196289,
"b": 4.977334976196289,
"c": 2.9277734756469727,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
NbO2
|
hard_negative
| false
| null | 0
| 0.047459
| -2.850169
| true
|
[
"oxide",
"metallic"
] | null |
mp-2657
|
[
"O",
"Ti"
] |
[
22,
22,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.6956787109375,
0.6956787109375,
0.5
],
[
0.1956786811351776,
0.8043212890625,
0
],
[
0.8043212890625,
0.1956786811351776,
0
],
[
0.3043213188648224,
0.3043213188648224,
0.5
]
] |
{
"a": 4.599837303161621,
"b": 4.599837303161621,
"c": 2.9592134952545166,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TiO2
|
general_inorganic
| false
| null | 1.781
| 0.043639
| -3.464417
| false
|
[
"oxide"
] | null |
mp-2723
|
[
"O",
"Ir"
] |
[
77,
77,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6913366913795471,
0.6913366913795471,
0
],
[
0.1913367062807083,
0.8086633086204529,
0.5
],
[
0.3086633086204529,
0.3086633086204529,
0
],
[
0.8086633086204529,
0.1913367062807083,
0.5
]
] |
{
"a": 4.505313873291016,
"b": 4.505313873291016,
"c": 3.176706314086914,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
IrO2
|
hard_negative
| false
| null | 0
| 0
| -1.260893
| true
|
[
"oxide",
"metallic"
] | null |
mp-29771
|
[
"C",
"Mg"
] |
[
12,
12,
6,
6,
6,
6
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8876550197601318,
0.8876550197601318,
0
],
[
0.6123449802398682,
0.38765498995780945,
0.5
],
[
0.11234500259160995,
0.11234500259160995,
0
],
[
0.38765498995780945,
0.6123449802398682,
0.5
]
] |
{
"a": 3.950777053833008,
"b": 3.950777053833008,
"c": 4.987089157104492,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MgC2
|
general_inorganic
| false
| null | 2.562
| 0.430231
| 0.430231
| false
| null | null |
mp-31181
|
[
"Al",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.1515192687511444,
0.1515192687511444,
0
],
[
0.6515192985534668,
0.3484807312488556,
0.5
],
[
0.3484807312488556,
0.6515192985534668,
0.5
],
[
0.8484807014465332,
0.8484807014465332,
0
],
[
0.29857903718948364,
0.7014209628105164,
0
],
[
0.20142096281051636,
0.20142096281051636,
0.5
],
[
0.7985790371894836,
0.7985790371894836,
0.5
],
[
0.7014209628105164,
0.29857903718948364,
0
],
[
0.38134604692459106,
0.38134604692459106,
0.19741462171077728
],
[
0.8813460469245911,
0.11865396052598953,
0.6974146366119385
],
[
0.11865396052598953,
0.8813460469245911,
0.6974146366119385
],
[
0.6186539530754089,
0.6186539530754089,
0.19741462171077728
],
[
0.11865396052598953,
0.8813460469245911,
0.3025853931903839
],
[
0.8813460469245911,
0.11865396052598953,
0.3025853931903839
],
[
0.38134604692459106,
0.38134604692459106,
0.8025853633880615
],
[
0.6186539530754089,
0.6186539530754089,
0.8025853633880615
]
] |
{
"a": 8.113081932067871,
"b": 8.113081932067871,
"c": 7.540897369384766,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Er3Al2
|
hard_negative
| false
| null | 0
| 0.016947
| -0.373521
| true
|
[
"metallic"
] | null |
mp-3216741
|
[
"O",
"Yb"
] |
[
70,
70,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30308234691619873,
0.30308234691619873,
0
],
[
0.6969176530838013,
0.6969176530838013,
0
],
[
0.19691763818264008,
0.8030823469161987,
0.5
],
[
0.8030823469161987,
0.19691763818264008,
0.5
]
] |
{
"a": 5.094008922576904,
"b": 5.094008922576904,
"c": 3.422651529312134,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
YbO2
|
hard_negative
| false
| null | 0
| 0.446873
| -2.930339
| true
|
[
"oxide",
"metallic"
] | null |
mp-510408
|
[
"O",
"Mn"
] |
[
25,
25,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3049161434173584,
0.3049161434173584,
0
],
[
0.8049161434173584,
0.1950838565826416,
0.5
],
[
0.6950838565826416,
0.6950838565826416,
0
],
[
0.1950838565826416,
0.8049161434173584,
0.5
]
] |
{
"a": 4.400418281555176,
"b": 4.400418281555176,
"c": 2.8670778274536133,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MnO2
|
hard_negative
| false
| null | 0
| 0.046443
| -1.776085
| true
|
[
"oxide",
"metallic"
] | null |
mp-510536
|
[
"O",
"Mo"
] |
[
42,
42,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.8047050833702087,
0.19529490172863007,
0
],
[
0.6952949166297913,
0.6952949166297913,
0.5
],
[
0.19529490172863007,
0.8047050833702087,
0
],
[
0.30470511317253113,
0.30470511317253113,
0.5
]
] |
{
"a": 4.635695457458496,
"b": 4.635695457458496,
"c": 3.1897003650665283,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MoO2
|
hard_negative
| false
| null | 0
| 0
| -2.021555
| true
|
[
"oxide",
"metallic"
] | null |
mp-555908
|
[
"F",
"Co"
] |
[
27,
27,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3043367266654968,
0.3043367266654968,
0
],
[
0.6956632733345032,
0.6956632733345032,
0
],
[
0.8043367266654968,
0.19566325843334198,
0.5
],
[
0.19566325843334198,
0.8043367266654968,
0.5
]
] |
{
"a": 4.643519401550293,
"b": 4.643519401550293,
"c": 3.199164628982544,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CoF2
|
general_inorganic
| false
| null | 2.2721
| 0
| -2.341685
| false
|
[
"halide"
] | null |
mp-555934
|
[
"F",
"V"
] |
[
23,
23,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6937155723571777,
0.6937155723571777,
0
],
[
0.19371560215950012,
0.8062844276428223,
0.5
],
[
0.3062843978404999,
0.3062843978404999,
0
],
[
0.8062844276428223,
0.19371560215950012,
0.5
]
] |
{
"a": 4.777698516845703,
"b": 4.777698516845703,
"c": 3.2593538761138916,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
VF2
|
hard_negative
| false
| null | 0
| 0
| -3.016645
| true
|
[
"halide",
"metallic"
] | null |
mp-556911
|
[
"F",
"Fe"
] |
[
26,
26,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6984339356422424,
0.6984339356422424,
0
],
[
0.19843392074108124,
0.8015660643577576,
0.5
],
[
0.30156609416007996,
0.30156609416007996,
0
],
[
0.8015660643577576,
0.19843392074108124,
0.5
]
] |
{
"a": 4.649481296539307,
"b": 4.649481296539307,
"c": 3.338134288787842,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
FeF2
|
general_inorganic
| false
| null | 1.6921
| 0
| -2.590575
| false
|
[
"halide"
] | null |
mp-559798
|
[
"F",
"Ni"
] |
[
28,
28,
9,
9,
9,
9
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6963182091712952,
0.6963182091712952,
0
],
[
0.19631822407245636,
0.8036817908287048,
0.5
],
[
0.30368179082870483,
0.30368179082870483,
0
],
[
0.8036817908287048,
0.19631822407245636,
0.5
]
] |
{
"a": 4.632870197296143,
"b": 4.632870197296143,
"c": 3.079540491104126,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
NiF2
|
general_inorganic
| false
| null | 4.9116
| 0
| -2.230657
| false
|
[
"halide"
] | null |
mp-570232
|
[
"Cl",
"Tb"
] |
[
65,
65,
65,
65,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 16
| 2
|
[
[
0,
0,
0.6715112328529358
],
[
0,
0,
0.3284887373447418
],
[
0.5,
0.5,
0.8284887671470642
],
[
0.5,
0.5,
0.17151126265525818
],
[
0.7931392192840576,
0.20686079561710358,
0.8311993479728699
],
[
0.1922828108072281,
0.8077172040939331,
0.5
],
[
0.7068607807159424,
0.7068607807159424,
0.3311993479728699
],
[
0.8077172040939331,
0.1922828108072281,
0.5
],
[
0.20686079561710358,
0.7931392192840576,
0.16880065202713013
],
[
0.29313918948173523,
0.29313918948173523,
0.6688006520271301
],
[
0.20686079561710358,
0.7931392192840576,
0.8311993479728699
],
[
0.7931392192840576,
0.20686079561710358,
0.16880065202713013
],
[
0.3077172040939331,
0.3077172040939331,
0
],
[
0.29313918948173523,
0.29313918948173523,
0.3311993479728699
],
[
0.6922827959060669,
0.6922827959060669,
0
],
[
0.7068607807159424,
0.7068607807159424,
0.6688006520271301
]
] |
{
"a": 6.414825439453125,
"b": 6.414825439453125,
"c": 11.693230628967285,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TbCl3
|
general_inorganic
| false
| null | 4.5219
| 0.016494
| -2.522903
| false
|
[
"halide"
] | null |
mp-571166
|
[
"Ca",
"Br"
] |
[
20,
20,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.1977190226316452,
0.8022809624671936,
0.5
],
[
0.6977190375328064,
0.6977190375328064,
0
],
[
0.302280992269516,
0.302280992269516,
0
],
[
0.8022809624671936,
0.1977190226316452,
0.5
]
] |
{
"a": 6.808124542236328,
"b": 6.808124542236328,
"c": 4.379867076873779,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
CaBr2
|
general_inorganic
| false
| null | 4.4482
| 0.001747
| -2.400654
| false
|
[
"halide"
] | null |
mp-571624
|
[
"Al",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0,
0.5,
0.25
],
[
0.15077722072601318,
0.8492227792739868,
0.5
],
[
0.5,
0,
0.25
],
[
0.7982834577560425,
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0
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[
0,
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[
0.6507772207260132,
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0
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0.20171654224395752,
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0
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[
0.5,
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0.3492227792739868,
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0
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[
0.2982834577560425,
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0.5
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[
0.8492227792739868,
0.15077722072601318,
0.5
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[
0.11832188814878464,
0.11832188814878464,
0.80479896068573
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[
0.11832188814878464,
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0.1952010542154312
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[
0.6183218955993652,
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[
0.6183218955993652,
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[
0.8816781044006348,
0.8816781044006348,
0.80479896068573
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[
0.38167810440063477,
0.6183218955993652,
0.69520103931427
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[
0.38167810440063477,
0.6183218955993652,
0.30479896068573
],
[
0.8816781044006348,
0.8816781044006348,
0.1952010542154312
]
] |
{
"a": 8.192138671875,
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"c": 7.622350692749023,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Dy3Al2
|
hard_negative
| false
| null | 0
| 0.021736
| -0.377738
| true
|
[
"metallic"
] | null |
mp-630976
|
[
"In",
"Ir"
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
77,
77,
77,
77
] | 16
| 2
|
[
[
0.8502465486526489,
0.8502465486526489,
0.257009893655777
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[
0.6497534513473511,
0.35024651885032654,
0.7570099234580994
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[
0.6497534513473511,
0.35024651885032654,
0.24299010634422302
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[
0.5,
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0
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[
0.35024651885032654,
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0.24299010634422302
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0.35024651885032654,
0.6497534513473511,
0.7570099234580994
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[
0,
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0.5,
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0.5
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[
0.8502465486526489,
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[
0,
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0.5
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[
0.6578377485275269,
0.6578377485275269,
0
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[
0.15783773362636566,
0.8421622514724731,
0.5
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[
0.8421622514724731,
0.15783773362636566,
0.5
],
[
0.34216228127479553,
0.34216228127479553,
0
]
] |
{
"a": 7.047138214111328,
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"c": 7.268721580505371,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
In3Ir
|
hard_negative
| false
| null | 0
| 0.004296
| -0.271095
| true
|
[
"metallic"
] | null |
mp-636368
|
[
"Fe",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26,
26,
26,
26
] | 16
| 2
|
[
[
0.3445531129837036,
0.6554468870162964,
0.7634950280189514
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[
0.15544690191745758,
0.15544690191745758,
0.7365049719810486
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[
0.6554468870162964,
0.3445531129837036,
0.2365049570798874
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0.6554468870162964,
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0.15544690191745758,
0.15544690191745758,
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0.3445531129837036,
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0.8445531129837036,
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0.5,
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[
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0.5
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[
0.15682104229927063,
0.8431789875030518,
0.5
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[
0.34317895770072937,
0.34317895770072937,
0
],
[
0.6568210124969482,
0.6568210124969482,
0
]
] |
{
"a": 6.183549404144287,
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"c": 6.498356819152832,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ga3Fe
|
general_inorganic
| false
| null | 0.2215
| 0
| -0.238247
| false
| null | null |
mp-672204
|
[
"Ga",
"Ru"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44,
44
] | 16
| 2
|
[
[
0.8456591367721558,
0.8456591367721558,
0.7344526648521423
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[
0.34565913677215576,
0.6543408632278442,
0.23445264995098114
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[
0.15434084832668304,
0.15434084832668304,
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0.15434084832668304,
0.15434084832668304,
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0.5,
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0
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[
0.34565913677215576,
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[
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[
0.15982843935489655,
0.8401715755462646,
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[
0.6598284244537354,
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0
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[
0.34017154574394226,
0.34017154574394226,
0
],
[
0.8401715755462646,
0.15982843935489655,
0.5
]
] |
{
"a": 6.4653849601745605,
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"c": 6.73114538192749,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ga3Ru
|
general_inorganic
| false
| null | 0.3787
| 0
| -0.400381
| false
| null | null |
mp-680640
|
[
"N",
"Ca"
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 38
| 2
|
[
[
0.6224849820137024,
0.11935500055551529,
0
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[
0.6718189716339111,
0.6718189716339111,
0
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0.9697409868240356,
0.7888759970664978,
0
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[
0.03025900013744831,
0.2111240029335022,
0
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[
0.8281810283660889,
0.17181900143623352,
0.5
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0.8775150179862976,
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0.3775149881839752,
0.8806449770927429,
0
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[
0.7111240029335022,
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0.2888759970664978,
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0.3281809985637665,
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0.3806450068950653,
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0.6193550229072571,
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[
0.11935500055551529,
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[
0.2111240029335022,
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0.8806449770927429,
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0
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[
0.5302590131759644,
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[
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[
0.17181900143623352,
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[
0.4133340120315552,
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[
0.2034830003976822,
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0
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[
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[
0.30754101276397705,
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[
0.703482985496521,
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[
0.08666600286960602,
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0
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0.807541012763977,
0.5317659974098206,
0
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[
0.296517014503479,
0.703482985496521,
0.5
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[
0.5866659879684448,
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0.5
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[
0.9133340120315552,
0.08666600286960602,
0
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[
0.5317659974098206,
0.807541012763977,
0
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[
0.46823400259017944,
0.19245900213718414,
0
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[
0.796517014503479,
0.796517014503479,
0
],
[
0.19245900213718414,
0.46823400259017944,
0
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[
0.9682340025901794,
0.30754101276397705,
0.5
],
[
0.692458987236023,
0.031766001135110855,
0.5
]
] |
{
"a": 13.94902229309082,
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"c": 3.658945083618164,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ca11N8
|
hard_negative
| false
| null | 0
| 0.201076
| -0.733346
| true
|
[
"metallic"
] | null |
mp-6947
|
[
"O",
"Si"
] |
[
14,
14,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.6931610107421875,
0.6931610107421875,
0
],
[
0.8068389892578125,
0.1931609958410263,
0.5
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[
0.3068389892578125,
0.3068389892578125,
0
],
[
0.1931609958410263,
0.8068389892578125,
0.5
]
] |
{
"a": 4.233169078826904,
"b": 4.233169078826904,
"c": 2.693495035171509,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SiO2
|
general_inorganic
| false
| null | 5.0337
| 0.201711
| -3.07112
| false
|
[
"oxide",
"silicate"
] | null |
mp-714972
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8
] | 18
| 2
|
[
[
0.38330399990081787,
0.12909799814224243,
0.5
],
[
0.6166960000991821,
0.8709020018577576,
0.5
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[
0.11669600009918213,
0.6290979981422424,
0
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[
0.8833039999008179,
0.37090200185775757,
0
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[
0.12909799814224243,
0.38330399990081787,
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[
0.8709020018577576,
0.6166960000991821,
0.5
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[
0.6290979981422424,
0.11669600009918213,
0
],
[
0.37090200185775757,
0.8833039999008179,
0
],
[
0.3449440002441406,
0.6550559997558594,
0.5
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[
0.6550559997558594,
0.3449440002441406,
0.5
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[
0.15505599975585938,
0.15505599975585938,
0
],
[
0.8449440002441406,
0.8449440002441406,
0
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[
0.11929299682378769,
0.8807070255279541,
0.5
],
[
0.8807070255279541,
0.11929299682378769,
0.5
],
[
0.3807069957256317,
0.3807069957256317,
0
],
[
0.6192929744720459,
0.6192929744720459,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 8.883981704711914,
"b": 8.883981704711914,
"c": 3.026228904724121,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
V8O
|
hard_negative
| false
| null | 0
| 1.378093
| 0.908733
| true
|
[
"oxide",
"metallic"
] | null |
mp-725
|
[
"O",
"Rh"
] |
[
45,
45,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3067261874675751,
0.3067261874675751,
0
],
[
0.8067261576652527,
0.19327382743358612,
0.5
],
[
0.19327382743358612,
0.8067261576652527,
0.5
],
[
0.6932738423347473,
0.6932738423347473,
0
]
] |
{
"a": 4.487317085266113,
"b": 4.487317085266113,
"c": 3.0899689197540283,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
RhO2
|
hard_negative
| false
| null | 0
| 0
| -1.218955
| true
|
[
"oxide",
"metallic"
] | null |
mp-7507
|
[
"Li",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
3,
3,
3,
3,
3,
3,
3,
3
] | 20
| 2
|
[
[
0.8496854305267334,
0.1503145694732666,
0
],
[
0.6503145694732666,
0.6503145694732666,
0.5
],
[
0.3496854305267334,
0.3496854305267334,
0.5
],
[
0.1503145694732666,
0.8496854305267334,
0
],
[
0.7116790413856506,
0.7116790413856506,
0
],
[
0.21167905628681183,
0.7883209586143494,
0.5
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[
0.7883209586143494,
0.21167905628681183,
0.5
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[
0.28832095861434937,
0.28832095861434937,
0
],
[
0,
0.5,
0.75
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[
0,
0.5,
0.25
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[
0.5,
0,
0.75
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[
0.5,
0,
0.25
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[
0.8874130249023438,
0.8874130249023438,
0.6801206469535828
],
[
0.11258695274591446,
0.11258695274591446,
0.6801206469535828
],
[
0.6125869750976562,
0.38741305470466614,
0.18012066185474396
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[
0.38741305470466614,
0.6125869750976562,
0.18012066185474396
],
[
0.8874130249023438,
0.8874130249023438,
0.31987935304641724
],
[
0.38741305470466614,
0.6125869750976562,
0.8198793530464172
],
[
0.6125869750976562,
0.38741305470466614,
0.8198793530464172
],
[
0.11258695274591446,
0.11258695274591446,
0.31987935304641724
]
] |
{
"a": 9.801263809204102,
"b": 9.801263809204102,
"c": 8.781088829040527,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Sr3Li2
|
hard_negative
| true
| 8
| 0
| 0.021186
| 0.021186
| true
|
[
"li",
"metallic"
] | null |
mp-757186
|
[
"F",
"Mn"
] |
[
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0,
0,
0.8263459801673889
],
[
0.5,
0.5,
0.6736540198326111
],
[
0.5,
0.5,
0.3263460099697113
],
[
0,
0,
0.1736540049314499
],
[
0.826790988445282,
0.826790988445282,
0
],
[
0.6993259787559509,
0.3006739914417267,
0.8137770295143127
],
[
0.3006739914417267,
0.6993259787559509,
0.8137770295143127
],
[
0.19932599365711212,
0.19932599365711212,
0.6862229704856873
],
[
0.8006740212440491,
0.8006740212440491,
0.6862229704856873
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[
0.673209011554718,
0.326790988445282,
0.5
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[
0.326790988445282,
0.673209011554718,
0.5
],
[
0.19932599365711212,
0.19932599365711212,
0.31377699971199036
],
[
0.8006740212440491,
0.8006740212440491,
0.31377699971199036
],
[
0.6993259787559509,
0.3006739914417267,
0.18622300028800964
],
[
0.3006739914417267,
0.6993259787559509,
0.18622300028800964
],
[
0.17320899665355682,
0.17320899665355682,
0
]
] |
{
"a": 4.999745845794678,
"b": 4.999745845794678,
"c": 8.776177406311035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
MnF3
|
general_inorganic
| false
| null | 1.0699
| 0.042535
| -2.722296
| false
|
[
"halide"
] | null |
mp-765663
|
[
"F",
"V"
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0.5,
0.5,
0.327800989151001
],
[
0.5,
0.5,
0.672199010848999
],
[
0,
0,
0.17219899594783783
],
[
0,
0,
0.827800989151001
],
[
0.6814810037612915,
0.3185189962387085,
0.5
],
[
0.7117140293121338,
0.2882860004901886,
0.8203240036964417
],
[
0.7117140293121338,
0.2882860004901886,
0.17967599630355835
],
[
0.7882859706878662,
0.7882859706878662,
0.6796759963035583
],
[
0.7882859706878662,
0.7882859706878662,
0.32032400369644165
],
[
0.8185189962387085,
0.8185189962387085,
0
],
[
0.1814810037612915,
0.1814810037612915,
0
],
[
0.2117139995098114,
0.2117139995098114,
0.32032400369644165
],
[
0.2117139995098114,
0.2117139995098114,
0.6796759963035583
],
[
0.2882860004901886,
0.7117140293121338,
0.17967599630355835
],
[
0.2882860004901886,
0.7117140293121338,
0.8203240036964417
],
[
0.3185189962387085,
0.6814810037612915,
0.5
]
] |
{
"a": 4.869936943054199,
"b": 4.869936943054199,
"c": 9.031371116638184,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
VF3
|
hard_negative
| false
| null | 0
| 0.051424
| -3.187104
| true
|
[
"halide",
"metallic"
] | null |
mp-775909
|
[
"O",
"Zr"
] |
[
40,
40,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.3055959939956665,
0.6944040060043335,
0.5
],
[
0.1944040209054947,
0.1944040209054947,
0
],
[
0.8055959939956665,
0.8055959939956665,
0
],
[
0.6944040060043335,
0.3055959939956665,
0.5
]
] |
{
"a": 4.8677077293396,
"b": 4.8677077293396,
"c": 3.2587997913360596,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ZrO2
|
general_inorganic
| false
| null | 3.4318
| 0.062655
| -3.750963
| false
|
[
"oxide"
] | null |
mp-776532
|
[
"O",
"Hf"
] |
[
72,
72,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.8050448894500732,
0.19495512545108795,
0.5
],
[
0.30504488945007324,
0.30504488945007324,
0
],
[
0.6949551105499268,
0.6949551105499268,
0
],
[
0.19495512545108795,
0.8050448894500732,
0.5
]
] |
{
"a": 4.813532829284668,
"b": 4.813532829284668,
"c": 3.2054154872894287,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
HfO2
|
general_inorganic
| false
| null | 3.9025
| 0.03698
| -3.982831
| false
|
[
"oxide"
] | null |
mp-825
|
[
"O",
"Ru"
] |
[
44,
44,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.19455784559249878,
0.8054421544075012,
0.5
],
[
0.8054421544075012,
0.19455784559249878,
0.5
],
[
0.6945578455924988,
0.6945578455924988,
0
],
[
0.3054421544075012,
0.3054421544075012,
0
]
] |
{
"a": 4.4825005531311035,
"b": 4.4825005531311035,
"c": 3.1113414764404297,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
RuO2
|
hard_negative
| false
| null | 0
| 0
| -1.457662
| true
|
[
"oxide",
"metallic"
] | null |
mp-8282
|
[
"N",
"Ti"
] |
[
22,
22,
22,
22,
7,
7
] | 6
| 2
|
[
[
0.20298737287521362,
0.7970126271247864,
0.5
],
[
0.7029873728752136,
0.7029873728752136,
0
],
[
0.7970126271247864,
0.20298737287521362,
0.5
],
[
0.2970126271247864,
0.2970126271247864,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.942326068878174,
"b": 4.942326068878174,
"c": 3.0297093391418457,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Ti2N
|
hard_negative
| false
| null | 0
| 0
| -1.454285
| true
|
[
"metallic"
] | null |
mp-8462
|
[
"Al",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
13,
13,
13,
13,
13,
13,
13,
13
] | 20
| 2
|
[
[
0.8454912900924683,
0.8454912900924683,
0
],
[
0.34549129009246826,
0.6545087099075317,
0.5
],
[
0.6545087099075317,
0.34549129009246826,
0.5
],
[
0.15450870990753174,
0.15450870990753174,
0
],
[
0.29780811071395874,
0.7021918892860413,
0
],
[
0.20219187438488007,
0.20219187438488007,
0.5
],
[
0.7978081107139587,
0.7978081107139587,
0.5
],
[
0.7021918892860413,
0.29780811071395874,
0
],
[
0,
0.5,
0.25
],
[
0,
0.5,
0.75
],
[
0.5,
0,
0.25
],
[
0.5,
0,
0.75
],
[
0.6212652325630188,
0.6212652325630188,
0.2098248153924942
],
[
0.1212652176618576,
0.8787347674369812,
0.709824800491333
],
[
0.8787347674369812,
0.1212652176618576,
0.709824800491333
],
[
0.3787347972393036,
0.3787347972393036,
0.2098248153924942
],
[
0.8787347674369812,
0.1212652176618576,
0.290175199508667
],
[
0.1212652176618576,
0.8787347674369812,
0.290175199508667
],
[
0.6212652325630188,
0.6212652325630188,
0.790175199508667
],
[
0.3787347972393036,
0.3787347972393036,
0.790175199508667
]
] |
{
"a": 7.535623073577881,
"b": 7.535623073577881,
"c": 6.867707252502441,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
Hf3Al2
|
hard_negative
| false
| null | 0
| 0.039703
| -0.377015
| true
|
[
"metallic"
] | null |
mp-850222
|
[
"O",
"Fe"
] |
[
26,
26,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.190543994307518,
0.8094559907913208,
0.5
],
[
0.3094559907913208,
0.3094559907913208,
0
],
[
0.6905440092086792,
0.6905440092086792,
0
],
[
0.8094559907913208,
0.190543994307518,
0.5
]
] |
{
"a": 4.609413146972656,
"b": 4.609413146972656,
"c": 2.9771080017089844,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
FeO2
|
hard_negative
| false
| null | 0
| 0.145179
| -1.277398
| true
|
[
"oxide",
"metallic"
] | null |
mp-856
|
[
"O",
"Sn"
] |
[
50,
50,
8,
8,
8,
8
] | 6
| 2
|
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.8059722781181335,
0.19402770698070526,
0.5
],
[
0.19402770698070526,
0.8059722781181335,
0.5
],
[
0.30597230792045593,
0.30597230792045593,
0
],
[
0.6940277218818665,
0.6940277218818665,
0
]
] |
{
"a": 4.76481819152832,
"b": 4.76481819152832,
"c": 3.2074997425079346,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SnO2
|
general_inorganic
| false
| null | 0.6519
| 0
| -2.107482
| false
|
[
"oxide"
] | null |
mp-861727
|
[
"Br",
"Pu"
] |
[
94,
94,
35,
35,
35,
35
] | 6
| 2
|
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.7831881046295166,
0.7831881046295166,
0
],
[
0.2168118953704834,
0.2168118953704834,
0
],
[
0.7168118953704834,
0.2831881046295166,
0.5
],
[
0.2831881046295166,
0.7168118953704834,
0.5
]
] |
{
"a": 7.433981418609619,
"b": 7.433981418609619,
"c": 3.8699464797973633,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PuBr2
|
hard_negative
| false
| null | 0
| 0.011403
| -1.634767
| true
|
[
"halide",
"metallic"
] | null |
mp-861871
|
[
"Se",
"I"
] |
[
34,
34,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.32815563678741455,
0.32815563678741455,
0
],
[
0.6718443632125854,
0.6718443632125854,
0
],
[
0.8281556367874146,
0.17184436321258545,
0.5
],
[
0.17184436321258545,
0.8281556367874146,
0.5
]
] |
{
"a": 8.284933090209961,
"b": 8.284933090209961,
"c": 3.920593738555908,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SeI2
|
general_inorganic
| false
| null | 0.9079
| 0
| -0.185478
| false
|
[
"halide"
] | null |
mp-861891
|
[
"Se",
"Br"
] |
[
34,
34,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33799299597740173,
0.33799299597740173,
0
],
[
0.6620069742202759,
0.6620069742202759,
0
],
[
0.8379930257797241,
0.16200700402259827,
0.5
],
[
0.16200700402259827,
0.8379930257797241,
0.5
]
] |
{
"a": 8.183694839477539,
"b": 8.183694839477539,
"c": 3.672545909881592,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
SeBr2
|
general_inorganic
| false
| null | 0.8221
| 0.167462
| -0.391003
| false
|
[
"halide"
] | null |
mp-861968
|
[
"Cl",
"Er"
] |
[
68,
68,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.28017300367355347,
0.28017300367355347,
0
],
[
0.7198269963264465,
0.7198269963264465,
0
],
[
0.7801730036735535,
0.21982699632644653,
0.5
],
[
0.21982699632644653,
0.7801730036735535,
0.5
]
] |
{
"a": 6.84093713760376,
"b": 6.84093713760376,
"c": 3.4375410079956055,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ErCl2
|
hard_negative
| false
| null | 0
| 0.130121
| -2.031574
| true
|
[
"halide",
"metallic"
] | null |
mp-862329
|
[
"Sc",
"I"
] |
[
21,
21,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2932659983634949,
0.2932659983634949,
0
],
[
0.7067340016365051,
0.7067340016365051,
0
],
[
0.7932659983634949,
0.20673400163650513,
0.5
],
[
0.20673400163650513,
0.7932659983634949,
0.5
]
] |
{
"a": 7.239999771118164,
"b": 7.239999771118164,
"c": 4.106572151184082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ScI2
|
hard_negative
| false
| null | 0
| 0.115836
| -1.261713
| true
|
[
"halide",
"metallic"
] | null |
mp-862373
|
[
"S",
"Sc"
] |
[
21,
21,
16,
16,
16,
16
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.29680898785591125,
0.29680898785591125,
0
],
[
0.7031909823417664,
0.7031909823417664,
0
],
[
0.7968090176582336,
0.20319099724292755,
0.5
],
[
0.20319099724292755,
0.7968090176582336,
0.5
]
] |
{
"a": 6.061861038208008,
"b": 6.061861038208008,
"c": 3.771367073059082,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ScS2
|
hard_negative
| false
| null | 0
| 0.314399
| -1.495296
| true
|
[
"sulfide",
"metallic"
] | null |
mp-862565
|
[
"Sc",
"Br"
] |
[
21,
21,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2904757559299469,
0.2904757559299469,
0
],
[
0.7095242142677307,
0.7095242142677307,
0
],
[
0.2095242440700531,
0.7904757857322693,
0.5
],
[
0.7904757857322693,
0.2095242440700531,
0.5
]
] |
{
"a": 6.720361232757568,
"b": 6.720361232757568,
"c": 3.7554776668548584,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ScBr2
|
hard_negative
| false
| null | 0
| 0.04227
| -1.796606
| true
|
[
"halide",
"metallic"
] | null |
mp-862601
|
[
"Rh",
"I"
] |
[
45,
45,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3050360083580017,
0.3050360083580017,
0
],
[
0.6949639916419983,
0.6949639916419983,
0
],
[
0.8050360083580017,
0.19496400654315948,
0.5
],
[
0.19496400654315948,
0.8050360083580017,
0.5
]
] |
{
"a": 6.405873775482178,
"b": 6.405873775482178,
"c": 4.189188003540039,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
RhI2
|
hard_negative
| false
| null | 0
| 0.148665
| -0.355119
| true
|
[
"halide",
"metallic"
] | null |
mp-862773
|
[
"Te",
"I"
] |
[
52,
52,
53,
53,
53,
53
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3277069926261902,
0.3277069926261902,
0
],
[
0.6722930073738098,
0.6722930073738098,
0
],
[
0.8277069926261902,
0.17229300737380981,
0.5
],
[
0.17229300737380981,
0.8277069926261902,
0.5
]
] |
{
"a": 8.862293243408203,
"b": 8.862293243408203,
"c": 4.176313877105713,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TeI2
|
general_inorganic
| false
| null | 0.7359
| 0.068623
| -0.288183
| false
|
[
"halide"
] | null |
mp-862845
|
[
"Cl",
"Ir"
] |
[
77,
77,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30399399995803833,
0.30399399995803833,
0
],
[
0.6960060000419617,
0.6960060000419617,
0
],
[
0.8039939999580383,
0.19600600004196167,
0.5
],
[
0.19600600004196167,
0.8039939999580383,
0.5
]
] |
{
"a": 5.657688140869141,
"b": 5.657688140869141,
"c": 3.7622249126434326,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
IrCl2
|
hard_negative
| false
| null | 0
| 0.474951
| -0.080397
| true
|
[
"halide",
"metallic"
] | null |
mp-862855
|
[
"O",
"Pa"
] |
[
91,
91,
8,
8,
8,
8
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3085870146751404,
0.3085870146751404,
0
],
[
0.6914129853248596,
0.6914129853248596,
0
],
[
0.8085870146751404,
0.1914130002260208,
0.5
],
[
0.1914130002260208,
0.8085870146751404,
0.5
]
] |
{
"a": 5.19169282913208,
"b": 5.19169282913208,
"c": 3.6425271034240723,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PaO2
|
hard_negative
| false
| null | 0
| 0.184631
| -3.837991
| true
|
[
"oxide",
"metallic"
] | null |
mp-862868
|
[
"Br",
"Pb"
] |
[
82,
82,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30115604400634766,
0.30115604400634766,
0
],
[
0.6988439559936523,
0.6988439559936523,
0
],
[
0.19884395599365234,
0.8011560440063477,
0.5
],
[
0.8011560440063477,
0.19884395599365234,
0.5
]
] |
{
"a": 7.106864929199219,
"b": 7.106864929199219,
"c": 4.582520961761475,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PbBr2
|
general_inorganic
| false
| null | 2.5746
| 0.010891
| -1.282486
| false
|
[
"halide"
] | null |
mp-862871
|
[
"Cl",
"Pb"
] |
[
82,
82,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.30290690064430237,
0.30290690064430237,
0
],
[
0.69709312915802,
0.69709312915802,
0
],
[
0.19709311425685883,
0.80290687084198,
0.5
],
[
0.80290687084198,
0.19709311425685883,
0.5
]
] |
{
"a": 6.747847557067871,
"b": 6.747847557067871,
"c": 4.4347710609436035,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PbCl2
|
general_inorganic
| false
| null | 3.1026
| 0.042926
| -1.265812
| false
|
[
"halide"
] | null |
mp-863016
|
[
"F",
"Rb"
] |
[
37,
37,
9,
9,
9,
9
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3665657639503479,
0.3665657639503479,
0
],
[
0.6334342360496521,
0.6334342360496521,
0
],
[
0.8665657639503479,
0.1334342509508133,
0.5
],
[
0.1334342509508133,
0.8665657639503479,
0.5
]
] |
{
"a": 5.136622428894043,
"b": 5.136622428894043,
"c": 5.2888712882995605,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
RbF2
|
general_inorganic
| false
| null | 1.4294
| 0.051614
| -2.115344
| false
|
[
"halide"
] | null |
mp-863657
|
[
"Cl",
"Pm"
] |
[
61,
61,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.2790684700012207,
0.2790684700012207,
0
],
[
0.7209315299987793,
0.7209315299987793,
0
],
[
0.2209315150976181,
0.7790684700012207,
0.5
],
[
0.7790684700012207,
0.2209315150976181,
0.5
]
] |
{
"a": 7.080102443695068,
"b": 7.080102443695068,
"c": 3.5165700912475586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
PmCl2
|
hard_negative
| false
| null | 0
| 0
| -2.184053
| true
|
[
"halide",
"metallic"
] | null |
mp-863764
|
[
"Br",
"Te"
] |
[
52,
52,
35,
35,
35,
35
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.33661800622940063,
0.33661800622940063,
0
],
[
0.6633819937705994,
0.6633819937705994,
0
],
[
0.8366180062294006,
0.16338199377059937,
0.5
],
[
0.16338199377059937,
0.8366180062294006,
0.5
]
] |
{
"a": 8.620129585266113,
"b": 8.620129585266113,
"c": 3.9346349239349365,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
TeBr2
|
general_inorganic
| false
| null | 0.6717
| 0.137787
| -0.541532
| false
|
[
"halide"
] | null |
mp-864616
|
[
"Cl",
"I"
] |
[
53,
53,
17,
17,
17,
17
] | 6
| 2
|
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.3565180003643036,
0.3565180003643036,
0
],
[
0.6434820294380188,
0.6434820294380188,
0
],
[
0.8565179705619812,
0.1434819996356964,
0.5
],
[
0.1434819996356964,
0.8565179705619812,
0.5
]
] |
{
"a": 7.959991931915283,
"b": 7.959991931915283,
"c": 4.350741863250732,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 136
|
ICl2
|
hard_negative
| false
| null | 0
| 0.19913
| -0.39862
| true
|
[
"halide",
"metallic"
] | null |
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