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-985547
|
[
"Sm",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
62,
62
] | 8
| 2
|
[
[
0.16975249350070953,
0.33950498700141907,
0.25
],
[
0.6604949831962585,
0.8302475214004517,
0.25
],
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0.16975249350070953,
0.8302475214004517,
0.25
],
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0.8302475214004517,
0.6604949831962585,
0.75
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0.33950498700141907,
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0.75
],
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0.8302475214004517,
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
]
] |
{
"a": 7.963272571563721,
"b": 7.963272571563721,
"c": 6.275479793548584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Sm
|
hard_negative
| false
| null | 0
| 0.039173
| 0.039173
| true
|
[
"metallic"
] | null |
mp-985554
|
[
"Nd",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
60,
60
] | 8
| 2
|
[
[
0.8309152126312256,
0.16908478736877441,
0.75
],
[
0.33816957473754883,
0.16908478736877441,
0.75
],
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0.8309152126312256,
0.6618304252624512,
0.75
],
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0.16908478736877441,
0.8309152126312256,
0.25
],
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0.6618304252624512,
0.8309152126312256,
0.25
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0.16908478736877441,
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0.25
],
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0.3333333432674408,
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0.75
]
] |
{
"a": 7.994128704071045,
"b": 7.994128704071045,
"c": 6.336183547973633,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Nd
|
hard_negative
| false
| null | 0
| 0.018526
| 0.018526
| true
|
[
"metallic"
] | null |
mp-985561
|
[
"Sc",
"Ac"
] |
[
89,
89,
89,
89,
89,
89,
21,
21
] | 8
| 2
|
[
[
0.828357994556427,
0.171642005443573,
0.75
],
[
0.343284010887146,
0.171642005443573,
0.75
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0.171642005443573,
0.828357994556427,
0.25
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[
0.656715989112854,
0.828357994556427,
0.25
],
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0.828357994556427,
0.656715989112854,
0.75
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0.171642005443573,
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
]
] |
{
"a": 7.7253499031066895,
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"c": 6.154291152954102,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ac3Sc
|
hard_negative
| false
| null | 0
| 0.119353
| 0.119353
| true
|
[
"metallic"
] | null |
mp-985702
|
[
"Ag",
"Pb"
] |
[
47,
47,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
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[
0.3422259986400604,
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0.75
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0.8288869857788086,
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0.8288869857788086,
0.6577739715576172,
0.75
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0.6577739715576172,
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0.25
],
[
0.1711129993200302,
0.8288869857788086,
0.25
],
[
0.1711129993200302,
0.3422259986400604,
0.25
]
] |
{
"a": 6.905664443969727,
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"c": 5.564190864562988,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AgPb3
|
hard_negative
| false
| null | 0
| 0.092907
| 0.092907
| true
|
[
"metallic"
] | null |
mp-9953
|
[
"P",
"Hf"
] |
[
72,
72,
72,
72,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.3333333432674408,
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[
0.6666666865348816,
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0.6666666865348816,
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0.6666666865348816,
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0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.6583292484283447,
"b": 3.6583292484283447,
"c": 12.34166145324707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfP
|
hard_negative
| false
| null | 0
| 0
| -1.431191
| true
|
[
"metallic"
] | null |
mp-9954
|
[
"As",
"Hf"
] |
[
72,
72,
72,
72,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
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[
0.6666666865348816,
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0.6666666865348816,
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0.616929829120636
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[
0.3333333432674408,
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0.11692985147237778
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[
0.6666666865348816,
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[
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0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7867014408111572,
"b": 3.7867014408111572,
"c": 12.682278633117676,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfAs
|
hard_negative
| false
| null | 0
| 0
| -0.99204
| true
|
[
"metallic"
] | null |
mp-997630
|
[
"O",
"Zn"
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.3349379897117615
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[
0.3333333432674408,
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0.3333333432674408,
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[
0,
0,
0.75
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[
0,
0,
0.25
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[
0,
0,
0.5
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[
0,
0,
0
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0.6666666865348816,
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0.04126900061964989
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0.6666666865348816,
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0.7061579823493958
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0.3333333432674408,
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0.29384198784828186
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[
0.3333333432674408,
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0.20615799725055695
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[
0.6666666865348816,
0.3333333432674408,
0.7938420176506042
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[
0,
0,
0.6237589716911316
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[
0,
0,
0.376240998506546
],
[
0,
0,
0.12375900149345398
],
[
0,
0,
0.8762410283088684
]
] |
{
"a": 3.0554778575897217,
"b": 3.0554778575897217,
"c": 30.409912109375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ZnO
|
general_inorganic
| false
| null | 0.5426
| 0.173244
| -1.617656
| false
|
[
"oxide"
] | null |
mp-998969
|
[
"H",
"Ti"
] |
[
22,
22,
1,
1
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.8775815963745117,
"b": 2.8775815963745117,
"c": 5.263294219970703,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TiH
|
hard_negative
| false
| null | 0
| 0.2278
| -0.182416
| true
|
[
"metallic"
] | null |
mp-999117
|
[
"N",
"Tc"
] |
[
43,
43,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.8161702156066895,
"b": 2.8161702156066895,
"c": 5.723178863525391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcN
|
hard_negative
| false
| null | 0
| 0.133724
| -0.040995
| true
|
[
"metallic"
] | null |
mp-999118
|
[
"B",
"Tc"
] |
[
43,
43,
5,
5
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.0008697509765625,
"b": 3.0008697509765625,
"c": 5.406889915466309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
TcB
|
hard_negative
| false
| null | 0
| 0.263366
| -0.152877
| true
|
[
"metallic"
] | null |
mp-999195
|
[
"N",
"Ru"
] |
[
44,
44,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.9972314834594727,
"b": 2.9972314834594727,
"c": 5.185321807861328,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RuN
|
hard_negative
| false
| null | 0
| 0.496987
| 0.496987
| true
|
[
"metallic"
] | null |
mp-999197
|
[
"N",
"Ag"
] |
[
47,
47,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.1993095874786377,
"b": 3.1993095874786377,
"c": 5.624057769775391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
AgN
|
hard_negative
| false
| null | 0
| 1.429242
| 1.429242
| true
|
[
"metallic"
] | null |
mp-999203
|
[
"C",
"Sc"
] |
[
21,
21,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.216902017593384,
"b": 3.216902017593384,
"c": 5.954552173614502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScC
|
hard_negative
| false
| null | 0
| 0.600033
| 0.017135
| true
|
[
"metallic"
] | null |
mp-999263
|
[
"N",
"Rh"
] |
[
45,
45,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.048419952392578,
"b": 3.048419952392578,
"c": 5.1549482345581055,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RhN
|
hard_negative
| false
| null | 0
| 0.608892
| 0.608892
| true
|
[
"metallic"
] | null |
mp-999266
|
[
"N",
"Re"
] |
[
75,
75,
7,
7
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.796273946762085,
"b": 2.796273946762085,
"c": 5.918376922607422,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ReN
|
hard_negative
| false
| null | 0
| 0.37451
| 0.315195
| true
|
[
"metallic"
] | null |
mp-999300
|
[
"N",
"Pd"
] |
[
46,
46,
7,
7
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 3.377311944961548,
"b": 3.377311944961548,
"c": 8.946761131286621,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PdN
|
hard_negative
| false
| null | 0
| 1.187594
| 1.187594
| true
|
[
"metallic"
] | null |
mp-999308
|
[
"C",
"Os"
] |
[
76,
76,
6,
6
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 2.928720474243164,
"b": 2.928720474243164,
"c": 5.505422115325928,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
OsC
|
hard_negative
| false
| null | 0
| 0.927774
| 0.927774
| true
|
[
"metallic"
] | null |
mp-999507
|
[
"Mn",
"Sn"
] |
[
25,
25,
50,
50
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
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0.75
]
] |
{
"a": 4.068756103515625,
"b": 4.068756103515625,
"c": 5.550924777984619,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnSn
|
hard_negative
| false
| null | 0
| 0.147407
| 0.147407
| true
|
[
"metallic"
] | null |
mp-999516
|
[
"P",
"Mn"
] |
[
25,
25,
15,
15
] | 4
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.339348316192627,
"b": 3.339348316192627,
"c": 5.369198799133301,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MnP
|
hard_negative
| false
| null | 0
| 0.157637
| -0.457607
| true
|
[
"metallic"
] | null |
mp-1080865
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36
| 2
|
[
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0.3209275007247925
],
[
0.0807034969329834,
0.3209275007247925,
0.7507205009460449
],
[
0.5,
0.5,
0.2689340114593506
],
[
0.5,
0.2689340114593506,
0.5
],
[
0.5807034969329834,
0.17907249927520752,
0.7492794990539551
],
[
0.2689340114593506,
0.5,
0.5
],
[
0.6790724992752075,
0.7507205009460449,
0.9192965030670166
],
[
0.4192965030670166,
0.8209275007247925,
0.7492794990539551
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[
0.9192965030670166,
0.6790724992752075,
0.7507205009460449
],
[
0.7507205009460449,
0.9192965030670166,
0.6790724992752075
],
[
0.7492794990539551,
0.4192965030670166,
0.8209275007247925
],
[
0.5,
0.5,
0.7310659885406494
],
[
0.7310659885406494,
0.5,
0.5
],
[
0.17907249927520752,
0.7492794990539551,
0.5807034969329834
],
[
0.3209275007247925,
0.7507205009460449,
0.0807034969329834
],
[
0.7492794990539551,
0.5807034969329834,
0.17907249927520752
],
[
0.8209275007247925,
0.7492794990539551,
0.4192965030670166
]
] |
{
"a": 10.833581924438477,
"b": 10.833581924438477,
"c": 10.833581924438477,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 197
|
Bi2O3
|
general_inorganic
| false
| null | 1.237
| 0.275347
| -1.36638
| false
|
[
"oxide"
] | null |
mp-1014297
|
[
"C",
"N"
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7
] | 16
| 2
|
[
[
0.40131500363349915,
0.29295799136161804,
0.8343049883842468
],
[
0.16569499671459198,
0.9013149738311768,
0.20704199373722076
],
[
0.7929580211639404,
0.6656950116157532,
0.5986850261688232
],
[
0.9013149738311768,
0.20704199373722076,
0.16569499671459198
],
[
0.6656950116157532,
0.5986850261688232,
0.7929580211639404
],
[
0.29295799136161804,
0.8343049883842468,
0.40131500363349915
],
[
0.5986850261688232,
0.7929580211639404,
0.6656950116157532
],
[
0.8343049883842468,
0.40131500363349915,
0.29295799136161804
],
[
0.20704199373722076,
0.16569499671459198,
0.9013149738311768
],
[
0.09868499636650085,
0.7070419788360596,
0.3343049883842468
],
[
0.3343049883842468,
0.09868499636650085,
0.7070419788360596
],
[
0.7070419788360596,
0.3343049883842468,
0.09868499636650085
],
[
0.4124169945716858,
0.9124169945716858,
0.5875830054283142
],
[
0.9124169945716858,
0.5875830054283142,
0.4124169945716858
],
[
0.5875830054283142,
0.4124169945716858,
0.9124169945716858
],
[
0.08758299797773361,
0.08758299797773361,
0.08758299797773361
]
] |
{
"a": 5.91554594039917,
"b": 5.91554594039917,
"c": 5.91554594039917,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
C3N
|
hard_negative
| false
| null | 0
| 1.364958
| 1.364958
| true
|
[
"metallic"
] | null |
mp-1025397
|
[
"Ge",
"Ru"
] |
[
32,
32,
32,
32,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.08601906150579453,
0.08601906150579453,
0.08601906150579453
],
[
0.4139809310436249,
0.9139809608459473,
0.5860190391540527
],
[
0.9139809608459473,
0.5860190391540527,
0.4139809310436249
],
[
0.5860190391540527,
0.4139809310436249,
0.9139809608459473
],
[
0.37749049067497253,
0.37749049067497253,
0.37749049067497253
],
[
0.12250951677560806,
0.6225095391273499,
0.8774904608726501
],
[
0.6225095391273499,
0.8774904608726501,
0.12250951677560806
],
[
0.8774904608726501,
0.12250951677560806,
0.6225095391273499
]
] |
{
"a": 4.857351303100586,
"b": 4.857351303100586,
"c": 4.857351303100586,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
GeRu
|
general_inorganic
| false
| null | 0.1291
| 0.006567
| -0.271321
| false
| null | null |
mp-1025551
|
[
"Ga",
"Pt"
] |
[
31,
31,
31,
31,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.09297789633274078,
0.09297789633274078,
0.09297789633274078
],
[
0.407022088766098,
0.9070221185684204,
0.5929778814315796
],
[
0.9070221185684204,
0.5929778814315796,
0.407022088766098
],
[
0.5929778814315796,
0.407022088766098,
0.9070221185684204
],
[
0.39943358302116394,
0.39943358302116394,
0.39943358302116394
],
[
0.10056641697883606,
0.6005664467811584,
0.8994335532188416
],
[
0.6005664467811584,
0.8994335532188416,
0.10056641697883606
],
[
0.8994335532188416,
0.10056641697883606,
0.6005664467811584
]
] |
{
"a": 4.921866416931152,
"b": 4.921866416931152,
"c": 4.921866416931152,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
GaPt
|
hard_negative
| false
| null | 0
| 0
| -0.629988
| true
|
[
"metallic"
] | null |
mp-10692
|
[
"Co",
"Ge"
] |
[
27,
27,
27,
27,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.13683061301708221,
0.13683061301708221,
0.13683061301708221
],
[
0.3631693720817566,
0.8631693720817566,
0.6368306279182434
],
[
0.6368306279182434,
0.3631693720817566,
0.8631693720817566
],
[
0.8631693720817566,
0.6368306279182434,
0.3631693720817566
],
[
0.8398082256317139,
0.8398082256317139,
0.8398082256317139
],
[
0.6601917743682861,
0.16019178926944733,
0.3398081958293915
],
[
0.3398081958293915,
0.6601917743682861,
0.16019178926944733
],
[
0.16019178926944733,
0.3398081958293915,
0.6601917743682861
]
] |
{
"a": 4.579474449157715,
"b": 4.579474449157715,
"c": 4.579474449157715,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
CoGe
|
hard_negative
| false
| null | 0
| 0.023182
| -0.049292
| true
|
[
"metallic"
] | null |
mp-1078464
|
[
"Mn",
"Ge"
] |
[
25,
25,
25,
25,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.6371118426322937,
0.1371118128299713,
0.3628881871700287
],
[
0.1371118128299713,
0.3628881871700287,
0.6371118426322937
],
[
0.3628881871700287,
0.6371118426322937,
0.1371118128299713
],
[
0.8628881573677063,
0.8628881573677063,
0.8628881573677063
],
[
0.3423633575439453,
0.8423633575439453,
0.6576366424560547
],
[
0.8423633575439453,
0.6576366424560547,
0.3423633575439453
],
[
0.6576366424560547,
0.3423633575439453,
0.8423633575439453
],
[
0.1576366275548935,
0.1576366275548935,
0.1576366275548935
]
] |
{
"a": 4.725003242492676,
"b": 4.725003242492676,
"c": 4.725003242492676,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
MnGe
|
hard_negative
| false
| null | 0
| 0
| -0.12276
| true
|
[
"metallic"
] | null |
mp-1078526
|
[
"Ga",
"Pd"
] |
[
31,
31,
31,
31,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6571517586708069,
0.15715177357196808,
0.3428482413291931
],
[
0.15715177357196808,
0.3428482413291931,
0.6571517586708069
],
[
0.3428482413291931,
0.6571517586708069,
0.15715177357196808
],
[
0.8428482413291931,
0.8428482413291931,
0.8428482413291931
],
[
0.3574715852737427,
0.8574715852737427,
0.6425284147262573
],
[
0.8574715852737427,
0.6425284147262573,
0.3574715852737427
],
[
0.6425284147262573,
0.3574715852737427,
0.8574715852737427
],
[
0.14252841472625732,
0.14252841472625732,
0.14252841472625732
]
] |
{
"a": 4.9032721519470215,
"b": 4.9032721519470215,
"c": 4.9032721519470215,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
GaPd
|
hard_negative
| false
| null | 0
| 0
| -0.662648
| true
|
[
"metallic"
] | null |
mp-1079910
|
[
"Si",
"Tc"
] |
[
14,
14,
14,
14,
43,
43,
43,
43
] | 8
| 2
|
[
[
0.6550856828689575,
0.15508565306663513,
0.34491434693336487
],
[
0.15508565306663513,
0.34491434693336487,
0.6550856828689575
],
[
0.34491434693336487,
0.6550856828689575,
0.15508565306663513
],
[
0.8449143171310425,
0.8449143171310425,
0.8449143171310425
],
[
0.36546602845191956,
0.8654660582542419,
0.6345339417457581
],
[
0.8654660582542419,
0.6345339417457581,
0.36546602845191956
],
[
0.6345339417457581,
0.36546602845191956,
0.8654660582542419
],
[
0.13453395664691925,
0.13453395664691925,
0.13453395664691925
]
] |
{
"a": 4.746100902557373,
"b": 4.746100902557373,
"c": 4.746100902557373,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SiTc
|
hard_negative
| false
| null | 0
| 0
| -0.520418
| true
|
[
"metallic"
] | null |
mp-1079914
|
[
"Sb",
"Hf"
] |
[
72,
72,
72,
72,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.35631921887397766,
0.8563191890716553,
0.6436808109283447
],
[
0.8563191890716553,
0.6436808109283447,
0.35631921887397766
],
[
0.6436808109283447,
0.35631921887397766,
0.8563191890716553
],
[
0.14368079602718353,
0.14368079602718353,
0.14368079602718353
],
[
0.6562872529029846,
0.156287282705307,
0.343712717294693
],
[
0.156287282705307,
0.343712717294693,
0.6562872529029846
],
[
0.343712717294693,
0.6562872529029846,
0.156287282705307
],
[
0.8437127470970154,
0.8437127470970154,
0.8437127470970154
]
] |
{
"a": 5.60700798034668,
"b": 5.60700798034668,
"c": 5.60700798034668,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
HfSb
|
hard_negative
| false
| null | 0
| 0.011429
| -0.601496
| true
|
[
"metallic"
] | null |
mp-1080659
|
[
"C",
"Os"
] |
[
76,
76,
76,
76,
6,
6,
6,
6
] | 8
| 2
|
[
[
0.17984700202941895,
0.679847002029419,
0.820152997970581
],
[
0.679847002029419,
0.820152997970581,
0.17984700202941895
],
[
0.820152997970581,
0.17984700202941895,
0.679847002029419
],
[
0.32015299797058105,
0.32015299797058105,
0.32015299797058105
],
[
0.4429199993610382,
0.9429200291633606,
0.5570799708366394
],
[
0.9429200291633606,
0.5570799708366394,
0.4429199993610382
],
[
0.5570799708366394,
0.4429199993610382,
0.9429200291633606
],
[
0.05708000063896179,
0.05708000063896179,
0.05708000063896179
]
] |
{
"a": 4.465963840484619,
"b": 4.465963840484619,
"c": 4.465963840484619,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
OsC
|
general_inorganic
| false
| null | 0.2992
| 0.776596
| 0.776596
| false
| null | null |
mp-10904
|
[
"Al",
"Pt"
] |
[
13,
13,
13,
13,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.8440321087837219,
0.8440321087837219,
0.8440321087837219
],
[
0.6559678912162781,
0.15596790611743927,
0.3440321087837219
],
[
0.3440321087837219,
0.6559678912162781,
0.15596790611743927
],
[
0.15596790611743927,
0.3440321087837219,
0.6559678912162781
],
[
0.15506306290626526,
0.15506306290626526,
0.15506306290626526
],
[
0.34493693709373474,
0.8449369668960571,
0.6550630331039429
],
[
0.6550630331039429,
0.34493693709373474,
0.8449369668960571
],
[
0.8449369668960571,
0.6550630331039429,
0.34493693709373474
]
] |
{
"a": 4.878931999206543,
"b": 4.878931999206543,
"c": 4.878931999206543,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
AlPt
|
hard_negative
| false
| null | 0
| 0
| -1.131016
| true
|
[
"metallic"
] | null |
mp-1095177
|
[
"Si",
"Ni"
] |
[
14,
14,
14,
14,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6531699895858765,
0.15317000448703766,
0.34683001041412354
],
[
0.15317000448703766,
0.34683001041412354,
0.6531699895858765
],
[
0.34683001041412354,
0.6531699895858765,
0.15317000448703766
],
[
0.8468300104141235,
0.8468300104141235,
0.8468300104141235
],
[
0.35049599409103394,
0.8504959940910339,
0.6495040059089661
],
[
0.8504959940910339,
0.6495040059089661,
0.35049599409103394
],
[
0.6495040059089661,
0.35049599409103394,
0.8504959940910339
],
[
0.14950400590896606,
0.14950400590896606,
0.14950400590896606
]
] |
{
"a": 4.5036940574646,
"b": 4.5036940574646,
"c": 4.5036940574646,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SiNi
|
hard_negative
| false
| null | 0
| 0.096599
| -0.374057
| true
|
[
"metallic"
] | null |
mp-1096919
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 24
| 2
|
[
[
0.2302280068397522,
0.7302280068397522,
0.7697719931602478
],
[
0.7302280068397522,
0.7697719931602478,
0.2302280068397522
],
[
0.7697719931602478,
0.2302280068397522,
0.7302280068397522
],
[
0.2697719931602478,
0.2697719931602478,
0.2697719931602478
],
[
0.4835290014743805,
0.9835289716720581,
0.5164710283279419
],
[
0.9835289716720581,
0.5164710283279419,
0.4835290014743805
],
[
0.5164710283279419,
0.4835290014743805,
0.9835289716720581
],
[
0.016471000388264656,
0.016471000388264656,
0.016471000388264656
],
[
0.35517099499702454,
0.8551710247993469,
0.6448289752006531
],
[
0.8551710247993469,
0.6448289752006531,
0.35517099499702454
],
[
0.6448289752006531,
0.35517099499702454,
0.8551710247993469
],
[
0.14482900500297546,
0.14482900500297546,
0.14482900500297546
],
[
0.4229939877986908,
0.3627600073814392,
0.14048700034618378
],
[
0.859512984752655,
0.9229940176010132,
0.1372399926185608
],
[
0.8627600073814392,
0.3595130145549774,
0.5770059823989868
],
[
0.9229940176010132,
0.1372399926185608,
0.859512984752655
],
[
0.3595130145549774,
0.5770059823989868,
0.8627600073814392
],
[
0.3627600073814392,
0.14048700034618378,
0.4229939877986908
],
[
0.5770059823989868,
0.8627600073814392,
0.3595130145549774
],
[
0.14048700034618378,
0.4229939877986908,
0.3627600073814392
],
[
0.1372399926185608,
0.859512984752655,
0.9229940176010132
],
[
0.07700599730014801,
0.6372399926185608,
0.640487015247345
],
[
0.640487015247345,
0.07700599730014801,
0.6372399926185608
],
[
0.6372399926185608,
0.640487015247345,
0.07700599730014801
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] |
{
"a": 7.856960773468018,
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"c": 7.856960773468018,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
CrN2
|
hard_negative
| false
| null | 0
| 0.35626
| -0.143197
| true
|
[
"metallic"
] | null |
mp-11224
|
[
"Al",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 60
| 2
|
[
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0.6976137757301331
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0.49424275755882263,
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0.42272505164146423,
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0.08144041895866394,
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0.31363779306411743,
0.08144041895866394,
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0.9185595512390137,
0.24867570400238037,
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0.41855958104133606,
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0.18636222183704376,
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0.41855958104133606
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[
0.24867570400238037,
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0.9185595512390137
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[
0.7486757040023804,
0.31363779306411743,
0.08144041895866394
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] |
{
"a": 12.726959228515625,
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"c": 12.726959228515625,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
Sr8Al7
|
hard_negative
| false
| null | 0
| 0.008684
| -0.197386
| true
|
[
"metallic"
] | null |
mp-1147651
|
[
"Sn",
"Au"
] |
[
50,
50,
50,
50,
79,
79,
79,
79
] | 8
| 2
|
[
[
0.15515799820423126,
0.34484198689460754,
0.6551579833030701
],
[
0.34484198689460754,
0.6551579833030701,
0.15515799820423126
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0.6551579833030701,
0.15515799820423126,
0.34484198689460754
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[
0.8448420166969299,
0.8448420166969299,
0.8448420166969299
],
[
0.8344990015029907,
0.6655009984970093,
0.3344990015029907
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[
0.6655009984970093,
0.3344990015029907,
0.8344990015029907
],
[
0.3344990015029907,
0.8344990015029907,
0.6655009984970093
],
[
0.16550099849700928,
0.16550099849700928,
0.16550099849700928
]
] |
{
"a": 5.686018943786621,
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"c": 5.686018943786621,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SnAu
|
hard_negative
| false
| null | 0
| 0.148685
| 0.005143
| true
|
[
"metallic"
] | null |
mp-1182885
|
[
"Al",
"Cu"
] |
[
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 20
| 2
|
[
[
0.4408904016017914,
0.9408904314041138,
0.5591095685958862
],
[
0.9408904314041138,
0.5591095685958862,
0.4408904016017914
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0.5591095685958862,
0.4408904016017914,
0.9408904314041138
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0.05910959094762802,
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0.8090787529945374,
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0.8090787529945374
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0.19092121720314026,
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0.6909212470054626,
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0.04875566065311432,
0.874890923500061,
0.699964702129364
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0.3000352680683136,
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0.625109076499939
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0.3748909533023834,
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0.5487556457519531,
0.625109076499939,
0.3000352680683136
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0.800035297870636,
0.9512443542480469,
0.3748909533023834
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[
0.874890923500061,
0.699964702129364,
0.04875566065311432
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0.9512443542480469,
0.3748909533023834,
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0.699964702129364,
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0.874890923500061
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[
0.625109076499939,
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0.5487556457519531
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[
0.4512443542480469,
0.12510904669761658,
0.1999647319316864
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[
0.1999647319316864,
0.4512443542480469,
0.12510904669761658
],
[
0.12510904669761658,
0.1999647319316864,
0.4512443542480469
]
] |
{
"a": 6.243565082550049,
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"c": 6.243565082550049,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
AlCu4
|
hard_negative
| false
| null | 0
| 0.035109
| -0.126466
| true
|
[
"metallic"
] | null |
mp-11875
|
[
"C",
"O"
] |
[
6,
6,
6,
6,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.959164023399353,
0.959164023399353,
0.959164023399353
],
[
0.540835976600647,
0.04083599895238876,
0.45916399359703064
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0.45916399359703064,
0.540835976600647,
0.04083599895238876
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[
0.04083599895238876,
0.45916399359703064,
0.540835976600647
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[
0.06981799751520157,
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[
0.43018200993537903,
0.9301819801330566,
0.5698180198669434
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[
0.5698180198669434,
0.43018200993537903,
0.9301819801330566
],
[
0.9301819801330566,
0.5698180198669434,
0.43018200993537903
]
] |
{
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"c": 5.963808059692383,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
CO
|
general_inorganic
| false
| null | 6.1541
| 0.661808
| -0.664735
| false
|
[
"oxide"
] | null |
mp-1199262
|
[
"Ga",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
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38,
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | 64
| 2
|
[
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[
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[
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[
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[
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[
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[
0.5525889992713928,
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[
0.05258899927139282,
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[
0.4474110007286072,
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0.05258899927139282
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[
0.9474110007286072,
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]
] |
{
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"alpha": 90,
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}
| 198
|
SrGa
|
hard_negative
| false
| null | 0
| 0.025159
| -0.457063
| true
|
[
"metallic"
] | null |
mp-1204001
|
[
"Al",
"Sr"
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 60
| 2
|
[
[
0.06017500162124634,
0.5601750016212463,
0.9398249983787537
],
[
0.5601750016212463,
0.9398249983787537,
0.06017500162124634
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[
0.9398249983787537,
0.06017500162124634,
0.5601750016212463
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[
0.43982499837875366,
0.43982499837875366,
0.43982499837875366
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[
0.6797630190849304,
0.17976300418376923,
0.32023701071739197
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[
0.17976300418376923,
0.32023701071739197,
0.6797630190849304
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[
0.32023701071739197,
0.6797630190849304,
0.17976300418376923
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[
0.8202369809150696,
0.8202369809150696,
0.8202369809150696
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[
0.32531601190567017,
0.8253160119056702,
0.6746839880943298
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0.8253160119056702,
0.6746839880943298,
0.32531601190567017
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[
0.6746839880943298,
0.32531601190567017,
0.8253160119056702
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[
0.17468400299549103,
0.17468400299549103,
0.17468400299549103
],
[
0.4821299910545349,
0.2251259982585907,
0.060423001646995544
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[
0.9395769834518433,
0.9821299910545349,
0.2748740017414093
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[
0.7251260280609131,
0.43957701325416565,
0.5178700089454651
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[
0.9821299910545349,
0.2748740017414093,
0.9395769834518433
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[
0.43957701325416565,
0.5178700089454651,
0.7251260280609131
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[
0.2251259982585907,
0.060423001646995544,
0.4821299910545349
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[
0.5178700089454651,
0.7251260280609131,
0.43957701325416565
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[
0.060423001646995544,
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0.2251259982585907
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[
0.2748740017414093,
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0.9821299910545349
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[
0.017869999632239342,
0.7748739719390869,
0.5604230165481567
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[
0.5604230165481567,
0.017869999632239342,
0.7748739719390869
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0.7748739719390869,
0.5604230165481567,
0.017869999632239342
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[
0.5665159821510315,
0.4744510054588318,
0.1977279931306839
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[
0.8022720217704773,
0.06651599705219269,
0.02554900012910366
],
[
0.9744510054588318,
0.3022719919681549,
0.4334839880466461
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[
0.06651599705219269,
0.02554900012910366,
0.8022720217704773
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[
0.3022719919681549,
0.4334839880466461,
0.9744510054588318
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[
0.4744510054588318,
0.1977279931306839,
0.5665159821510315
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[
0.4334839880466461,
0.9744510054588318,
0.3022719919681549
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[
0.1977279931306839,
0.5665159821510315,
0.4744510054588318
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[
0.02554900012910366,
0.8022720217704773,
0.06651599705219269
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[
0.9334840178489685,
0.5255489945411682,
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[
0.6977279782295227,
0.9334840178489685,
0.5255489945411682
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[
0.5255489945411682,
0.6977279782295227,
0.9334840178489685
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[
0.9076210260391235,
0.2658509910106659,
0.6915410161018372
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[
0.30845901370048523,
0.40762099623680115,
0.2341489940881729
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[
0.7658510208129883,
0.8084589838981628,
0.09237899631261826
],
[
0.40762099623680115,
0.2341489940881729,
0.30845901370048523
],
[
0.8084589838981628,
0.09237899631261826,
0.7658510208129883
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[
0.2658509910106659,
0.6915410161018372,
0.9076210260391235
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[
0.09237899631261826,
0.7658510208129883,
0.8084589838981628
],
[
0.6915410161018372,
0.9076210260391235,
0.2658509910106659
],
[
0.2341489940881729,
0.30845901370048523,
0.40762099623680115
],
[
0.5923789739608765,
0.7341489791870117,
0.19154100120067596
],
[
0.19154100120067596,
0.5923789739608765,
0.7341489791870117
],
[
0.7341489791870117,
0.19154100120067596,
0.5923789739608765
],
[
0.9126600027084351,
0.24500900506973267,
0.190092995762825
],
[
0.8099070191383362,
0.41266000270843506,
0.25499099493026733
],
[
0.7450090050697327,
0.3099069893360138,
0.08733999729156494
],
[
0.41266000270843506,
0.25499099493026733,
0.8099070191383362
],
[
0.3099069893360138,
0.08733999729156494,
0.7450090050697327
],
[
0.24500900506973267,
0.190092995762825,
0.9126600027084351
],
[
0.08733999729156494,
0.7450090050697327,
0.3099069893360138
],
[
0.190092995762825,
0.9126600027084351,
0.24500900506973267
],
[
0.25499099493026733,
0.8099070191383362,
0.41266000270843506
],
[
0.5873399972915649,
0.7549909949302673,
0.6900929808616638
],
[
0.6900929808616638,
0.5873399972915649,
0.7549909949302673
],
[
0.7549909949302673,
0.6900929808616638,
0.5873399972915649
]
] |
{
"a": 13.0138521194458,
"b": 13.0138521194458,
"c": 13.0138521194458,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
Sr3Al2
|
hard_negative
| false
| null | 0
| 0.097685
| -0.078946
| true
|
[
"metallic"
] | null |
mp-1221446
|
[
"N",
"O"
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.4992262125015259,
0.5007737874984741,
0.0007738000131212175
],
[
0.5007737874984741,
0.0007738000131212175,
0.4992262125015259
],
[
0.0007738000131212175,
0.4992262125015259,
0.5007737874984741
],
[
0.9992262125015259,
0.9992262125015259,
0.9992262125015259
],
[
0.38348278403282166,
0.616517186164856,
0.11651720851659775
],
[
0.616517186164856,
0.11651720851659775,
0.38348278403282166
],
[
0.11651720851659775,
0.38348278403282166,
0.616517186164856
],
[
0.883482813835144,
0.883482813835144,
0.883482813835144
],
[
0.6207211017608643,
0.37927886843681335,
0.8792788982391357
],
[
0.37927886843681335,
0.8792788982391357,
0.6207211017608643
],
[
0.8792788982391357,
0.6207211017608643,
0.37927886843681335
],
[
0.12072111666202545,
0.12072111666202545,
0.12072111666202545
]
] |
{
"a": 5.649877071380615,
"b": 5.649877071380615,
"c": 5.649877071380615,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
N2O
|
general_inorganic
| false
| null | 6.2369
| 0.156233
| -0.18661
| false
|
[
"oxide"
] | null |
mp-1246292
|
[
"Cu",
"As"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
33,
33,
33,
33
] | 20
| 2
|
[
[
0.8100540041923523,
0.3100540041923523,
0.1899459958076477
],
[
0.3100540041923523,
0.1899459958076477,
0.8100540041923523
],
[
0.1899459958076477,
0.8100540041923523,
0.3100540041923523
],
[
0.6899459958076477,
0.6899459958076477,
0.6899459958076477
],
[
0.04378499835729599,
0.8799489736557007,
0.7031980156898499
],
[
0.29680201411247253,
0.5437849760055542,
0.6200510263442993
],
[
0.37994900345802307,
0.7968019843101501,
0.9562150239944458
],
[
0.5437849760055542,
0.6200510263442993,
0.29680201411247253
],
[
0.7968019843101501,
0.9562150239944458,
0.37994900345802307
],
[
0.8799489736557007,
0.7031980156898499,
0.04378499835729599
],
[
0.9562150239944458,
0.37994900345802307,
0.7968019843101501
],
[
0.7031980156898499,
0.04378499835729599,
0.8799489736557007
],
[
0.6200510263442993,
0.29680201411247253,
0.5437849760055542
],
[
0.4562149941921234,
0.12005099654197693,
0.20319800078868866
],
[
0.20319800078868866,
0.4562149941921234,
0.12005099654197693
],
[
0.12005099654197693,
0.20319800078868866,
0.4562149941921234
],
[
0.43988001346588135,
0.9398800134658813,
0.5601199865341187
],
[
0.9398800134658813,
0.5601199865341187,
0.43988001346588135
],
[
0.5601199865341187,
0.43988001346588135,
0.9398800134658813
],
[
0.060120001435279846,
0.060120001435279846,
0.060120001435279846
]
] |
{
"a": 6.396210193634033,
"b": 6.396210193634033,
"c": 6.396210193634033,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
Cu4As
|
hard_negative
| false
| null | 0
| 0.09343
| 0.09343
| true
|
[
"metallic"
] | null |
mp-12651
|
[
"Mg",
"Pt"
] |
[
12,
12,
12,
12,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.15570950508117676,
0.34429049491882324,
0.6557095050811768
],
[
0.34429049491882324,
0.6557095050811768,
0.15570950508117676
],
[
0.6557095050811768,
0.15570950508117676,
0.34429049491882324
],
[
0.8442904949188232,
0.8442904949188232,
0.8442904949188232
],
[
0.8533673882484436,
0.6466326117515564,
0.3533673584461212
],
[
0.6466326117515564,
0.3533673584461212,
0.8533673882484436
],
[
0.3533673584461212,
0.8533673882484436,
0.6466326117515564
],
[
0.1466326266527176,
0.1466326266527176,
0.1466326266527176
]
] |
{
"a": 5.042250156402588,
"b": 5.042250156402588,
"c": 5.042250156402588,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
MgPt
|
hard_negative
| false
| null | 0
| 0
| -0.696493
| true
|
[
"metallic"
] | null |
mp-1431
|
[
"Si",
"Mn"
] |
[
25,
25,
25,
25,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.363540381193161,
0.136459618806839,
0.8635404109954834
],
[
0.136459618806839,
0.8635404109954834,
0.363540381193161
],
[
0.8635404109954834,
0.363540381193161,
0.136459618806839
],
[
0.6364595890045166,
0.6364595890045166,
0.6364595890045166
],
[
0.6542152166366577,
0.8457847833633423,
0.1542152315378189
],
[
0.8457847833633423,
0.1542152315378189,
0.6542152166366577
],
[
0.1542152315378189,
0.6542152166366577,
0.8457847833633423
],
[
0.3457847833633423,
0.3457847833633423,
0.3457847833633423
]
] |
{
"a": 4.484245300292969,
"b": 4.484245300292969,
"c": 4.484245300292969,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
MnSi
|
hard_negative
| false
| null | 0
| 0.015902
| -0.360732
| true
|
[
"metallic"
] | null |
mp-1483
|
[
"Si",
"Rh"
] |
[
14,
14,
14,
14,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.15809887647628784,
0.34190112352371216,
0.6580988764762878
],
[
0.34190112352371216,
0.6580988764762878,
0.15809887647628784
],
[
0.6580988764762878,
0.15809887647628784,
0.34190112352371216
],
[
0.8419011235237122,
0.8419011235237122,
0.8419011235237122
],
[
0.846707284450531,
0.653292715549469,
0.346707284450531
],
[
0.653292715549469,
0.346707284450531,
0.846707284450531
],
[
0.346707284450531,
0.846707284450531,
0.653292715549469
],
[
0.1532927304506302,
0.1532927304506302,
0.1532927304506302
]
] |
{
"a": 4.6860785484313965,
"b": 4.6860785484313965,
"c": 4.6860785484313965,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SiRh
|
hard_negative
| false
| null | 0
| 0.040789
| -0.800081
| true
|
[
"metallic"
] | null |
mp-1490
|
[
"Al",
"Au"
] |
[
13,
13,
13,
13,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 20
| 2
|
[
[
0.06384001672267914,
0.06384001672267914,
0.06384001672267914
],
[
0.43615996837615967,
0.9361599683761597,
0.5638400316238403
],
[
0.5638400316238403,
0.43615996837615967,
0.9361599683761597
],
[
0.9361599683761597,
0.5638400316238403,
0.43615996837615967
],
[
0.682420551776886,
0.682420551776886,
0.682420551776886
],
[
0.817579448223114,
0.3175794780254364,
0.1824205368757248
],
[
0.1824205368757248,
0.817579448223114,
0.3175794780254364
],
[
0.3175794780254364,
0.1824205368757248,
0.817579448223114
],
[
0.78460693359375,
0.9486744403839111,
0.3871418535709381
],
[
0.3871418535709381,
0.78460693359375,
0.9486744403839111
],
[
0.9486744403839111,
0.3871418535709381,
0.78460693359375
],
[
0.5513255596160889,
0.6128581762313843,
0.28460693359375
],
[
0.8871418237686157,
0.71539306640625,
0.051325540989637375
],
[
0.051325540989637375,
0.8871418237686157,
0.71539306640625
],
[
0.11285816133022308,
0.2153930813074112,
0.4486744701862335
],
[
0.6128581762313843,
0.28460693359375,
0.5513255596160889
],
[
0.4486744701862335,
0.11285816133022308,
0.2153930813074112
],
[
0.28460693359375,
0.5513255596160889,
0.6128581762313843
],
[
0.2153930813074112,
0.4486744701862335,
0.11285816133022308
],
[
0.71539306640625,
0.051325540989637375,
0.8871418237686157
]
] |
{
"a": 6.97826623916626,
"b": 6.97826623916626,
"c": 6.97826623916626,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
AlAu4
|
hard_negative
| false
| null | 0
| 0
| -0.224345
| true
|
[
"metallic"
] | null |
mp-189
|
[
"Si",
"Ru"
] |
[
14,
14,
14,
14,
44,
44,
44,
44
] | 8
| 2
|
[
[
0.1624222695827484,
0.3375777304172516,
0.6624222993850708
],
[
0.3375777304172516,
0.6624222993850708,
0.1624222695827484
],
[
0.6624222993850708,
0.1624222695827484,
0.3375777304172516
],
[
0.8375777006149292,
0.8375777006149292,
0.8375777006149292
],
[
0.8705945014953613,
0.6294054985046387,
0.37059450149536133
],
[
0.6294054985046387,
0.37059450149536133,
0.8705945014953613
],
[
0.37059450149536133,
0.8705945014953613,
0.6294054985046387
],
[
0.12940551340579987,
0.12940551340579987,
0.12940551340579987
]
] |
{
"a": 4.708595275878906,
"b": 4.708595275878906,
"c": 4.708595275878906,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SiRu
|
general_inorganic
| false
| null | 0.2299
| 0
| -0.654533
| false
| null | null |
mp-20861
|
[
"Cr",
"Ge"
] |
[
24,
24,
24,
24,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.137130007147789,
0.137130007147789,
0.137130007147789
],
[
0.3628700077533722,
0.8628699779510498,
0.6371300220489502
],
[
0.6371300220489502,
0.3628700077533722,
0.8628699779510498
],
[
0.8628699779510498,
0.6371300220489502,
0.3628700077533722
],
[
0.8448749780654907,
0.8448749780654907,
0.8448749780654907
],
[
0.6551250219345093,
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}
| 198
|
CrGe
|
hard_negative
| false
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|
[
"metallic"
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mp-20866
|
[
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[
32,
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45,
45,
45,
45
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|
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| 198
|
GeRh
|
hard_negative
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| 0.066238
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|
[
"metallic"
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mp-21255
|
[
"Fe",
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[
26,
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32,
32
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[
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| 198
|
FeGe
|
hard_negative
| false
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mp-21328
|
[
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[
72,
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| 198
|
HfSn
|
hard_negative
| false
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| 0.093457
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|
[
"metallic"
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mp-23276
|
[
"Cl",
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[
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{
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| 198
|
InCl
|
general_inorganic
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[
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mp-2488
|
[
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[
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| 198
|
SiOs
|
general_inorganic
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mp-27233
|
[
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| 198
|
SrAl
|
hard_negative
| false
| null | 0
| 0.029386
| -0.191403
| true
|
[
"metallic"
] | null |
mp-29145
|
[
"H",
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[
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1,
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1,
1,
1,
1,
7,
7,
7,
7
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| 2
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[
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{
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| 198
|
H3N
|
general_inorganic
| false
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| 0
| -0.348919
| false
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mp-30365
|
[
"Be",
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[
4,
4,
4,
4,
79,
79,
79,
79
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|
[
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{
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}
| 198
|
BeAu
|
hard_negative
| false
| null | 0
| 0
| -0.136193
| true
|
[
"metallic"
] | null |
mp-30429
|
[
"Ga",
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31,
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31,
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31
] | 60
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{
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| 198
|
Ba8Ga7
|
hard_negative
| false
| null | 0
| 0
| -0.37114
| true
|
[
"metallic"
] | null |
mp-30667
|
[
"Ga",
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| 2
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 198
|
Sr8Ga7
|
hard_negative
| false
| null | 0
| 0
| -0.460253
| true
|
[
"metallic"
] | null |
mp-317
|
[
"Rh",
"Sn"
] |
[
50,
50,
50,
50,
45,
45,
45,
45
] | 8
| 2
|
[
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[
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0.8548586964607239
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[
0.8548586964607239,
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]
] |
{
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"alpha": 90,
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}
| 198
|
SnRh
|
hard_negative
| false
| null | 0
| 0
| -0.4629
| true
|
[
"metallic"
] | null |
mp-569671
|
[
"Zr",
"Sb"
] |
[
40,
40,
40,
40,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.3565843105316162,
0.8565843105316162,
0.6434156894683838
],
[
0.6434156894683838,
0.3565843105316162,
0.8565843105316162
],
[
0.8565843105316162,
0.6434156894683838,
0.3565843105316162
],
[
0.1434156894683838,
0.1434156894683838,
0.1434156894683838
],
[
0.3432371914386749,
0.6567628383636475,
0.15676282346248627
],
[
0.8432371616363525,
0.8432371616363525,
0.8432371616363525
],
[
0.6567628383636475,
0.15676282346248627,
0.3432371914386749
],
[
0.15676282346248627,
0.3432371914386749,
0.6567628383636475
]
] |
{
"a": 5.670762062072754,
"b": 5.670762062072754,
"c": 5.670762062072754,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
ZrSb
|
hard_negative
| false
| null | 0
| 0.008003
| -0.801806
| true
|
[
"metallic"
] | null |
mp-7189
|
[
"Al",
"Pd"
] |
[
13,
13,
13,
13,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.8444530963897705,
0.8444530963897705,
0.8444530963897705
],
[
0.6555469036102295,
0.15554691851139069,
0.3444530665874481
],
[
0.3444530665874481,
0.6555469036102295,
0.15554691851139069
],
[
0.15554691851139069,
0.3444530665874481,
0.6555469036102295
],
[
0.14822952449321747,
0.14822952449321747,
0.14822952449321747
],
[
0.3517704904079437,
0.8517704606056213,
0.6482295393943787
],
[
0.6482295393943787,
0.3517704904079437,
0.8517704606056213
],
[
0.8517704606056213,
0.6482295393943787,
0.3517704904079437
]
] |
{
"a": 4.865792274475098,
"b": 4.865792274475098,
"c": 4.865792274475098,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
AlPd
|
hard_negative
| false
| null | 0
| 0
| -0.935602
| true
|
[
"metallic"
] | null |
mp-7576
|
[
"Si",
"Cr"
] |
[
24,
24,
24,
24,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.8621090054512024,
0.6378909945487976,
0.3621090054512024
],
[
0.6378909945487976,
0.3621090054512024,
0.8621090054512024
],
[
0.3621090054512024,
0.8621090054512024,
0.6378909945487976
],
[
0.1378909945487976,
0.1378909945487976,
0.1378909945487976
],
[
0.15281499922275543,
0.3471849858760834,
0.6528149843215942
],
[
0.3471849858760834,
0.6528149843215942,
0.15281499922275543
],
[
0.6528149843215942,
0.15281499922275543,
0.3471849858760834
],
[
0.8471850156784058,
0.8471850156784058,
0.8471850156784058
]
] |
{
"a": 4.5995259284973145,
"b": 4.5995259284973145,
"c": 4.5995259284973145,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
CrSi
|
hard_negative
| false
| null | 0
| 0.06876
| -0.142375
| true
|
[
"metallic"
] | null |
mp-7577
|
[
"Si",
"Co"
] |
[
27,
27,
27,
27,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.8540967106819153,
0.6459032893180847,
0.3540967106819153
],
[
0.6459032893180847,
0.3540967106819153,
0.8540967106819153
],
[
0.3540967106819153,
0.8540967106819153,
0.6459032893180847
],
[
0.14590328931808472,
0.14590328931808472,
0.14590328931808472
],
[
0.15653929114341736,
0.34346070885658264,
0.656539261341095
],
[
0.34346070885658264,
0.656539261341095,
0.15653929114341736
],
[
0.656539261341095,
0.15653929114341736,
0.34346070885658264
],
[
0.843460738658905,
0.843460738658905,
0.843460738658905
]
] |
{
"a": 4.383118152618408,
"b": 4.383118152618408,
"c": 4.383118152618408,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
CoSi
|
hard_negative
| false
| null | 0
| 0
| -0.492925
| true
|
[
"metallic"
] | null |
mp-758523
|
[
"Ag",
"Hg"
] |
[
47,
47,
47,
47,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.1488170027732849,
0.3511829972267151,
0.6488170027732849
],
[
0.3511829972267151,
0.6488170027732849,
0.1488170027732849
],
[
0.6488170027732849,
0.1488170027732849,
0.3511829972267151
],
[
0.8511829972267151,
0.8511829972267151,
0.8511829972267151
],
[
0.15476800501346588,
0.15476800501346588,
0.15476800501346588
],
[
0.3452320098876953,
0.8452320098876953,
0.6547679901123047
],
[
0.6547679901123047,
0.3452320098876953,
0.8452320098876953
],
[
0.8452320098876953,
0.6547679901123047,
0.3452320098876953
]
] |
{
"a": 5.531463146209717,
"b": 5.531463146209717,
"c": 5.531463146209717,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
AgHg
|
hard_negative
| false
| null | 0
| 0.083432
| 0.083432
| true
|
[
"metallic"
] | null |
mp-7948
|
[
"Si",
"Re"
] |
[
75,
75,
75,
75,
14,
14,
14,
14
] | 8
| 2
|
[
[
0.8657110333442688,
0.6342889666557312,
0.3657110035419464
],
[
0.6342889666557312,
0.3657110035419464,
0.8657110333442688
],
[
0.3657110035419464,
0.8657110333442688,
0.6342889666557312
],
[
0.1342889964580536,
0.1342889964580536,
0.1342889964580536
],
[
0.15543566644191742,
0.3445643484592438,
0.6554356813430786
],
[
0.3445643484592438,
0.6554356813430786,
0.15543566644191742
],
[
0.6554356813430786,
0.15543566644191742,
0.3445643484592438
],
[
0.8445643186569214,
0.8445643186569214,
0.8445643186569214
]
] |
{
"a": 4.77397346496582,
"b": 4.77397346496582,
"c": 4.77397346496582,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
ReSi
|
hard_negative
| false
| null | 0
| 0.031635
| -0.264138
| true
|
[
"metallic"
] | null |
mp-8059
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 24
| 2
|
[
[
0.977976381778717,
0.522023618221283,
0.47797638177871704
],
[
0.522023618221283,
0.47797638177871704,
0.977976381778717
],
[
0.47797638177871704,
0.977976381778717,
0.522023618221283
],
[
0.022023610770702362,
0.022023610770702362,
0.022023610770702362
],
[
0.7167572975158691,
0.7832427024841309,
0.21675728261470795
],
[
0.7832427024841309,
0.21675728261470795,
0.7167572975158691
],
[
0.21675728261470795,
0.7167572975158691,
0.7832427024841309
],
[
0.28324273228645325,
0.28324273228645325,
0.28324273228645325
],
[
0.860840916633606,
0.3364575505256653,
0.5393592715263367
],
[
0.36084091663360596,
0.16354244947433472,
0.4606407582759857
],
[
0.13915908336639404,
0.8364575505256653,
0.9606407284736633
],
[
0.16354244947433472,
0.4606407582759857,
0.36084091663360596
],
[
0.9606407284736633,
0.13915908336639404,
0.8364575505256653
],
[
0.4606407582759857,
0.36084091663360596,
0.16354244947433472
],
[
0.3364575505256653,
0.5393592715263367,
0.860840916633606
],
[
0.5393592715263367,
0.860840916633606,
0.3364575505256653
],
[
0.15244276821613312,
0.15244276821613312,
0.15244276821613312
],
[
0.3475572168827057,
0.8475572466850281,
0.6524427533149719
],
[
0.6524427533149719,
0.3475572168827057,
0.8475572466850281
],
[
0.8475572466850281,
0.6524427533149719,
0.3475572168827057
],
[
0.639159083366394,
0.6635424494743347,
0.03935924917459488
],
[
0.03935924917459488,
0.639159083366394,
0.6635424494743347
],
[
0.6635424494743347,
0.03935924917459488,
0.639159083366394
],
[
0.8364575505256653,
0.9606407284736633,
0.13915908336639404
]
] |
{
"a": 7.081751823425293,
"b": 7.081751823425293,
"c": 7.081751823425293,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
SiO2
|
general_inorganic
| false
| null | 5.5887
| 0.009373
| -3.263458
| false
|
[
"oxide",
"silicate"
] | null |
mp-8675
|
[
"Pd",
"Hg"
] |
[
80,
80,
80,
80,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.8435649871826172,
0.6564350128173828,
0.3435649871826172
],
[
0.6564350128173828,
0.3435649871826172,
0.8435649871826172
],
[
0.3435649871826172,
0.8435649871826172,
0.6564350128173828
],
[
0.15643499791622162,
0.15643499791622162,
0.15643499791622162
],
[
0.15254700183868408,
0.3474529981613159,
0.6525470018386841
],
[
0.3474529981613159,
0.6525470018386841,
0.15254700183868408
],
[
0.6525470018386841,
0.15254700183868408,
0.3474529981613159
],
[
0.8474529981613159,
0.8474529981613159,
0.8474529981613159
]
] |
{
"a": 5.32332181930542,
"b": 5.32332181930542,
"c": 5.32332181930542,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 198
|
HgPd
|
hard_negative
| false
| null | 0
| 0.072487
| -0.094228
| true
|
[
"metallic"
] | null |
mp-1080107
|
[
"Co",
"U"
] |
[
92,
92,
92,
92,
92,
92,
92,
92,
27,
27,
27,
27,
27,
27,
27,
27
] | 16
| 2
|
[
[
0.21572092175483704,
0.7842791080474854,
0.28427907824516296
],
[
0.28427907824516296,
0.21572092175483704,
0.7842791080474854
],
[
0.7842791080474854,
0.28427907824516296,
0.21572092175483704
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[
0.7157208919525146,
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[
0.7157208919525146,
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[
0.7842791080474854,
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[
0.28427907824516296,
0.7842791080474854,
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[
0.21572092175483704,
0.21572092175483704,
0.21572092175483704
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[
0.4537983536720276,
0.5462016463279724,
0.04620164632797241
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[
0.04620164632797241,
0.4537983536720276,
0.5462016463279724
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[
0.5462016463279724,
0.04620164632797241,
0.4537983536720276
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[
0.4537983536720276,
0.4537983536720276,
0.4537983536720276
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[
0.9537983536720276,
0.04620164632797241,
0.5462016463279724
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[
0.5462016463279724,
0.9537983536720276,
0.04620164632797241
],
[
0.04620164632797241,
0.5462016463279724,
0.9537983536720276
],
[
0.9537983536720276,
0.9537983536720276,
0.9537983536720276
]
] |
{
"a": 6.260220050811768,
"b": 6.260220050811768,
"c": 6.260220050811768,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 199
|
UCo
|
hard_negative
| false
| null | 0
| 0
| -0.153462
| true
|
[
"metallic"
] | null |
mp-1080359
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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34,
34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 72
| 2
|
[
[
0.22312112152576447,
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[
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[
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[
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| 199
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LaCo
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[
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mp-556537
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[
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| 199
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SiO2
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general_inorganic
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[
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mp-608071
|
[
"N",
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{
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| 199
|
NO2
|
general_inorganic
| false
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| 0.179339
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|
[
"oxide"
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mp-1022720
|
[
"Cl",
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[
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] | 26
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{
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}
| 2
|
Ni6Cl7
|
hard_negative
| false
| null | 0
| 0.375799
| -0.418566
| true
|
[
"halide",
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] | null |
mp-1041679
|
[
"O",
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[
74,
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8,
8,
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8,
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8,
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] | 11
| 2
|
[
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{
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| 2
|
W3O8
|
general_inorganic
| false
| null | 2.7282
| 0.148078
| -2.00073
| false
|
[
"oxide"
] | null |
mp-1065860
|
[
"S",
"Sb"
] |
[
51,
51,
16,
16
] | 4
| 2
|
[
[
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[
0.23850999772548676,
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{
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}
| 2
|
SbS
|
hard_negative
| false
| null | 0
| 0.082697
| -0.156672
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1072992
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14,
14,
14,
14,
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] | 10
| 2
|
[
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[
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{
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| 2
|
Mg2Si3
|
hard_negative
| false
| null | 0
| 0.298749
| 0.23359
| true
|
[
"metallic"
] | null |
mp-1072994
|
[
"Mg",
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[
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| 2
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{
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| 2
|
Mg2Si3
|
hard_negative
| false
| null | 0
| 0.191066
| 0.125906
| true
|
[
"metallic"
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mp-1073277
|
[
"Mg",
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[
12,
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14,
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[
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| 2
|
MgSi2
|
hard_negative
| false
| null | 0
| 0.246602
| 0.192302
| true
|
[
"metallic"
] | null |
mp-1073298
|
[
"Mg",
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[
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{
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| 2
|
MgSi2
|
hard_negative
| false
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| 0.217348
| 0.163049
| true
|
[
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mp-1073688
|
[
"Mg",
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[
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14,
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| 2
|
[
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{
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| 2
|
MgSi
|
hard_negative
| false
| null | 0
| 0.206187
| 0.124738
| true
|
[
"metallic"
] | null |
mp-1073754
|
[
"Mg",
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[
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| 2
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{
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| 2
|
MgSi
|
hard_negative
| false
| null | 0
| 0.175364
| 0.093915
| true
|
[
"metallic"
] | null |
mp-1074123
|
[
"Mg",
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[
12,
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14,
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14,
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] | 22
| 2
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[
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{
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}
| 2
|
Mg4Si7
|
hard_negative
| false
| null | 0
| 0.241969
| 0.182733
| true
|
[
"metallic"
] | null |
mp-1074307
|
[
"Mg",
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] |
[
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14
] | 14
| 2
|
[
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] |
{
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}
| 2
|
Mg4Si3
|
hard_negative
| false
| null | 0
| 0.210606
| 0.117522
| true
|
[
"metallic"
] | null |
mp-1074538
|
[
"Mg",
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] |
[
12,
12,
12,
12,
14,
14,
14
] | 7
| 2
|
[
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0.16843099892139435,
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] |
{
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| 2
|
Mg4Si3
|
hard_negative
| false
| null | 0
| 0.167711
| 0.074626
| true
|
[
"metallic"
] | null |
mp-1074616
|
[
"Mg",
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[
12,
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12,
12,
12,
12,
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14,
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] | 12
| 2
|
[
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[
0.6036750078201294,
0.5657380223274231,
0.7826150059700012
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0.3963249921798706,
0.4342620074748993,
0.21738499402999878
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0.3949800133705139,
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0.21769799292087555
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[
0.6050199866294861,
0.9834269881248474,
0.7823020219802856
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] |
{
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"alpha": 87.17860412597656,
"beta": 110.996826171875,
"gamma": 107.9151382446289
}
| 2
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.192643
| 0.084044
| true
|
[
"metallic"
] | null |
mp-1074669
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
14,
14
] | 6
| 2
|
[
[
0.7686629891395569,
0.7515149712562561,
0.54025799036026
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[
0.5646939873695374,
0.25503799319267273,
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0.23133699595928192,
0.2484849989414215,
0.45974200963974
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[
0.43530601263046265,
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0.8861550092697144
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0.883791983127594,
0.24333399534225464,
0.7773680090904236
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[
0.11620800197124481,
0.7566660046577454,
0.2226320058107376
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] |
{
"a": 2.9778740406036377,
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"alpha": 92.62344360351562,
"beta": 100.95140075683594,
"gamma": 90.00300598144531
}
| 2
|
Mg2Si
|
hard_negative
| false
| null | 0
| 0.268578
| 0.159979
| true
|
[
"metallic"
] | null |
mp-1074955
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 14
| 2
|
[
[
0.7038829922676086,
0.8672080039978027,
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0.29611700773239136,
0.13279199600219727,
0.9827669858932495
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0.8042889833450317,
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0.6193119883537292
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0.3988470137119293,
0.38068801164627075
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0.6960639953613281,
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0.7454820275306702,
0.43000900745391846,
0.8803790211677551
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0.24074600636959076,
0.4812789857387543,
0.8052470088005066
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0.19299300014972687,
0.9192759990692139,
0.2343199998140335
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[
0.628678023815155,
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0.8070070147514343,
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0.7656800150871277
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0.2545180022716522,
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0.11962100118398666
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[
0.37132200598716736,
0.7662569880485535,
0.6852290034294128
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] |
{
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"alpha": 110.09042358398438,
"beta": 92.14952850341797,
"gamma": 106.81289672851562
}
| 2
|
Mg3Si4
|
hard_negative
| false
| null | 0
| 0.215081
| 0.145267
| true
|
[
"metallic"
] | null |
mp-1075479
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 22
| 2
|
[
[
0.3538439869880676,
0.9162449836730957,
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[
0.6461560130119324,
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0.20069600641727448,
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0.11183299869298935,
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0.9029489755630493,
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0.8302019834518433
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0.7993040084838867,
0.039163000881671906,
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0.17653200030326843,
0.4356909990310669,
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0.09705100208520889,
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0.8881670236587524,
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0.823468029499054,
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[
0.7155320048332214,
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0.25380200147628784,
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0.4484269917011261,
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0.7309380173683167,
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0.0198379997164011
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[
0.28446799516677856,
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] |
{
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"beta": 95.54193115234375,
"gamma": 95.03137969970703
}
| 2
|
Mg5Si6
|
hard_negative
| false
| null | 0
| 0.184035
| 0.109991
| true
|
[
"metallic"
] | null |
mp-1075790
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14
] | 20
| 2
|
[
[
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0.895084023475647,
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[
0.07143600285053253,
0.41656699776649475,
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0,
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0.5313019752502441,
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0.5884150266647339,
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0.4787749946117401,
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0.9285640120506287,
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0.5212249755859375,
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0.4023439884185791,
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0.1256520003080368,
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0.5976560115814209,
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0.44964900612831116
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[
0.9300749897956848,
0.9303240180015564,
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] |
{
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"gamma": 92.04752349853516
}
| 2
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.144554
| 0.046815
| true
|
[
"metallic"
] | null |
mp-1075792
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
14,
14,
14,
14
] | 10
| 2
|
[
[
0.4441699981689453,
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[
0.5558300018310547,
0.7346429824829102,
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0.09931399673223495,
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0.9006860256195068,
0.31215900182724,
0.8232619762420654
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[
0.6967120170593262,
0.7898949980735779,
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[
0.3032880127429962,
0.21010500192642212,
0.5460389852523804
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[
0.7968649864196777,
0.31912699341773987,
0.4383220076560974
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[
0.20313499867916107,
0.6808729767799377,
0.5616779923439026
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[
0.9230610132217407,
0.119937002658844,
0.17706699669361115
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[
0.07693900167942047,
0.880062997341156,
0.82293301820755
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] |
{
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"gamma": 107.38121795654297
}
| 2
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.143642
| 0.045903
| true
|
[
"metallic"
] | null |
mp-1075810
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
14,
14
] | 5
| 2
|
[
[
0.002266000024974346,
0.29380300641059875,
0.707431972026825
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[
0.997734010219574,
0.7061970233917236,
0.29256799817085266
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[
0.5,
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0
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[
0.7213460206985474,
0.7055540084838867,
0.7095109820365906
],
[
0.278654009103775,
0.2944459915161133,
0.29048898816108704
]
] |
{
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"alpha": 97.74009704589844,
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"gamma": 113.38694763183594
}
| 2
|
Mg3Si2
|
hard_negative
| false
| null | 0
| 0.127586
| 0.029847
| true
|
[
"metallic"
] | null |
mp-1077277
|
[
"Pb",
"U"
] |
[
92,
92,
82,
82,
82,
82
] | 6
| 2
|
[
[
0.7442780137062073,
0.6534730195999146,
0.9729869961738586
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[
0.2557219862937927,
0.34652701020240784,
0.02701300010085106
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0.8526340126991272,
0.206044003367424,
0.7366629838943481
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[
0.147366002202034,
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0.26333698630332947
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[
0.35015401244163513,
0.7141720056533813,
0.6365960240364075
],
[
0.6498460173606873,
0.28582799434661865,
0.3634040057659149
]
] |
{
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"alpha": 78.39257049560547,
"beta": 83.2484130859375,
"gamma": 86.55863952636719
}
| 2
|
UPb2
|
hard_negative
| false
| null | 0
| 0.209408
| 0.209408
| true
|
[
"metallic"
] | null |
mp-1077525
|
[
"S",
"U"
] |
[
92,
92,
92,
92,
16,
16
] | 6
| 2
|
[
[
0.8558250069618225,
0.9134039878845215,
0.9944949746131897
],
[
0.851921021938324,
0.40725401043891907,
0.01109199970960617
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[
0.14807899296283722,
0.5927460193634033,
0.9889079928398132
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[
0.1441749930381775,
0.08659599721431732,
0.005504999775439501
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[
0.5031729936599731,
0.2545349895954132,
0.986810028553009
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[
0.49682700634002686,
0.7454649806022644,
0.01319000031799078
]
] |
{
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"alpha": 70.65328216552734,
"beta": 74.23759460449219,
"gamma": 73.80277252197266
}
| 2
|
U2S
|
hard_negative
| false
| null | 0
| 0.93608
| -0.181466
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1078702
|
[
"As",
"Eu"
] |
[
63,
63,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6600559949874878,
0.6781100034713745,
0.6481069922447205
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[
0.3399440050125122,
0.3218899965286255,
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0.7775599956512451,
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0.22244000434875488,
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[
0.18842799961566925,
0.8577349781990051,
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0.8115720152854919,
0.14226500689983368,
0.5961419939994812
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[
0.7853659987449646,
0.5815060138702393,
0.11849000304937363
],
[
0.2146340012550354,
0.41849398612976074,
0.8815100193023682
]
] |
{
"a": 5.883730888366699,
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"alpha": 79.23233795166016,
"beta": 71.06571197509766,
"gamma": 75.54119110107422
}
| 2
|
EuAs3
|
hard_negative
| false
| null | 0
| 0.007978
| -0.611441
| true
|
[
"metallic"
] | null |
mp-1079244
|
[
"Ga",
"Eu"
] |
[
63,
63,
63,
63,
31,
31,
31,
31
] | 8
| 2
|
[
[
0.7624034285545349,
0.8504269123077393,
0.9217464327812195
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[
0.2375965565443039,
0.14957308769226074,
0.07825355976819992
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[
0.32454609870910645,
0.6985759735107422,
0.6492179036140442
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0.6754539012908936,
0.3014240264892578,
0.3507820963859558
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[
0.8601143956184387,
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[
0.13988561928272247,
0.24522413313388824,
0.571445643901825
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[
0.7909663915634155,
0.3897550702095032,
0.8065367937088013
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[
0.20903362333774567,
0.6102449297904968,
0.19346320629119873
]
] |
{
"a": 5.7914042472839355,
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"c": 6.4786481857299805,
"alpha": 67.3297348022461,
"beta": 79.0053939819336,
"gamma": 83.696533203125
}
| 2
|
EuGa
|
hard_negative
| false
| null | 0
| 0
| -0.541371
| true
|
[
"metallic"
] | null |
mp-1079945
|
[
"As",
"Sr"
] |
[
38,
38,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6614440083503723,
0.6778460144996643,
0.6485260128974915
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[
0.3385559916496277,
0.3221539855003357,
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[
0.21209700405597687,
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[
0.1832980066537857,
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[
0.8167020082473755,
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0.5991989970207214
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[
0.7933160066604614,
0.5899350047111511,
0.1147330030798912
],
[
0.20668399333953857,
0.4100649952888489,
0.8852670192718506
]
] |
{
"a": 6.022214889526367,
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"c": 6.243958473205566,
"alpha": 77.69302368164062,
"beta": 70.18257904052734,
"gamma": 74.26203918457031
}
| 2
|
SrAs3
|
hard_negative
| false
| null | 0
| 0.004825
| -0.715645
| true
|
[
"metallic"
] | null |
mp-1080195
|
[
"N",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 20
| 2
|
[
[
0.08847600221633911,
0.21512900292873383,
0.17470300197601318
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[
0.9115239977836609,
0.784870982170105,
0.8252969980239868
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0.6185479760169983,
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[
0.3814519941806793,
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[
0.5686259865760803,
0.9660149812698364,
0.34813401103019714
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[
0.4313740134239197,
0.03398500010371208,
0.6518660187721252
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[
0.1708569973707199,
0.3452790081501007,
0.8019120097160339
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[
0.8291429877281189,
0.6547210216522217,
0.19808800518512726
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[
0.9360730051994324,
0.526997983455658,
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[
0.06392700225114822,
0.47300198674201965,
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[
0.8733350038528442,
0.7200930118560791,
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[
0.12666499614715576,
0.2799069881439209,
0.9884430170059204
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[
0.5065500140190125,
0.31065499782562256,
0.6967639923095703
],
[
0.49344998598098755,
0.6893450021743774,
0.3032360076904297
],
[
0.11263900250196457,
0.043793998658657074,
0.7548180222511292
],
[
0.8873609900474548,
0.9562060236930847,
0.24518199265003204
],
[
0.5994049906730652,
0.8484569787979126,
0.7979249954223633
],
[
0.4005950093269348,
0.1515430063009262,
0.20207500457763672
],
[
0.4046440124511719,
0.20650500059127808,
0.46820199489593506
],
[
0.5953559875488281,
0.7934949994087219,
0.5317980051040649
]
] |
{
"a": 5.816422939300537,
"b": 6.125278472900391,
"c": 10.354427337646484,
"alpha": 77.2547836303711,
"beta": 76.11034393310547,
"gamma": 86.12467956542969
}
| 2
|
Mo2N3
|
hard_negative
| false
| null | 0
| 0.155517
| -0.289216
| true
|
[
"metallic"
] | null |
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