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
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| tier
stringclasses 3
values | is_li_containing
bool 2
classes | num_li_atoms
int32 0
104
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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
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stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-977351
|
[
"S",
"Ac"
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|
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}
| 167
|
Ac2S3
|
general_inorganic
| false
| null | 3.0275
| 0.0527
| -2.440364
| false
|
[
"sulfide"
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mp-978093
|
[
"S",
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| 2
|
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{
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}
| 167
|
Ho2S3
|
general_inorganic
| false
| null | 2.4745
| 0.008039
| -2.368371
| false
|
[
"sulfide"
] | null |
mp-978968
|
[
"O",
"Ti"
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| 2
|
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] |
{
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}
| 167
|
Ti3O2
|
hard_negative
| false
| null | 0
| 0.031907
| -2.352613
| true
|
[
"oxide",
"metallic"
] | null |
mp-2654
|
[
"Al",
"S"
] |
[
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] | 30
| 2
|
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] |
{
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"gamma": 120
}
| 169
|
Al2S3
|
general_inorganic
| false
| null | 2.817
| 0.000774
| -1.236183
| false
|
[
"sulfide"
] | null |
mp-612740
|
[
"Se",
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] | 30
| 2
|
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] |
{
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}
| 169
|
In2Se3
|
general_inorganic
| false
| null | 0.9903
| 0
| -0.686687
| false
| null | null |
mp-1101191
|
[
"F",
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] | 26
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| 17
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V3F10
|
hard_negative
| false
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| 0.072272
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| true
|
[
"halide",
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mp-568889
|
[
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[
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[
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| 17
|
Ag2Se
|
hard_negative
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| 0.12622
| -0.007118
| true
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[
"metallic"
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mp-685049
|
[
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| 17
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IF7
|
general_inorganic
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[
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mp-672673
|
[
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| 170
|
In2Se3
|
general_inorganic
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mp-1207538
|
[
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| 171
|
Zn17Co3
|
hard_negative
| false
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| -0.043619
| true
|
[
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mp-27529
|
[
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[
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| 173
|
PI3
|
general_inorganic
| false
| null | 2.2746
| 0
| -0.341758
| false
|
[
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mp-568495
|
[
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| 173
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Cu10Sn3
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mp-1078219
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| 174
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C3N4
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hard_negative
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mp-1209515
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Sr11Hg54
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| 174
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Y14Ag51
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mp-1216441
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Zr14Cu51
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U7Se12
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Th7S12
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mp-1217878
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Sm14Ag51
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mp-1227899
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| 174
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Ca14Hg51
|
hard_negative
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[
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mp-20414
|
[
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| 174
|
U7Te12
|
hard_negative
| false
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| 0.027402
| -1.096342
| true
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[
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mp-505626
|
[
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| 174
|
Cr12P7
|
hard_negative
| false
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| 0
| -0.372731
| true
|
[
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mp-684675
|
[
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| 174
|
V12P7
|
hard_negative
| false
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| 0
| -0.891531
| true
|
[
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mp-9521
|
[
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| 174
|
Th7Te12
|
hard_negative
| false
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| -1.45079
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[
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mp-1268190
|
[
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[
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| 175
|
NaSi6
|
hard_negative
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[
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mp-530546
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{
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"c": 12.881053924560547,
"alpha": 90,
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"gamma": 120
}
| 175
|
SiO2
|
general_inorganic
| false
| null | 5.562
| 0.017225
| -3.255607
| false
|
[
"oxide",
"silicate"
] | null |
mp-1014345
|
[
"N",
"Cr"
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[
24,
24,
24,
24,
24,
24,
7,
7,
7,
7,
7,
7,
7,
7
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| 2
|
[
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{
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"b": 7.637406349182129,
"c": 2.7528979778289795,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Cr3N4
|
hard_negative
| false
| null | 0
| 0.083345
| -0.558815
| true
|
[
"metallic"
] | null |
mp-1016071
|
[
"N",
"Cr"
] |
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7,
7,
7,
7,
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0.9021649956703186,
0.132191002368927,
0.08094999939203262
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[
0.12724299728870392,
0.22111999988555908,
0.25
],
[
0.7788800001144409,
0.9061229825019836,
0.25
],
[
0.09387700259685516,
0.8727570176124573,
0.25
],
[
0.8727570176124573,
0.7788800001144409,
0.75
],
[
0.22111999988555908,
0.09387700259685516,
0.75
],
[
0.9061229825019836,
0.12724299728870392,
0.75
]
] |
{
"a": 13.540918350219727,
"b": 13.540918350219727,
"c": 9.405984878540039,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Cr3N4
|
hard_negative
| false
| null | 0
| 0.574875
| -0.067285
| true
|
[
"metallic"
] | null |
mp-1025387
|
[
"O",
"Tb"
] |
[
65,
65,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.5734180212020874,
0.6319670081138611,
0.25
],
[
0.426582008600235,
0.3680329918861389,
0.75
],
[
0.058549001812934875,
0.426582008600235,
0.25
],
[
0.9414510130882263,
0.5734180212020874,
0.75
],
[
0.3680329918861389,
0.9414510130882263,
0.25
],
[
0.6319670081138611,
0.058549001812934875,
0.75
]
] |
{
"a": 6.553242206573486,
"b": 6.553242206573486,
"c": 3.44779896736145,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
TbO3
|
general_inorganic
| false
| null | 0.1564
| 0.443849
| -2.045014
| false
|
[
"oxide"
] | null |
mp-1025421
|
[
"O",
"Sm"
] |
[
62,
62,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.057778000831604004,
0.6281830072402954,
0.75
],
[
0.942221999168396,
0.3718169927597046,
0.25
],
[
0.3718169927597046,
0.4295949935913086,
0.75
],
[
0.6281830072402954,
0.5704050064086914,
0.25
],
[
0.5704050064086914,
0.942221999168396,
0.75
],
[
0.4295949935913086,
0.057778000831604004,
0.25
]
] |
{
"a": 6.717208385467529,
"b": 6.717208385467529,
"c": 3.5199499130249023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
SmO3
|
general_inorganic
| false
| null | 0.1538
| 0.427671
| -1.986049
| false
|
[
"oxide"
] | null |
mp-1025483
|
[
"O",
"Er"
] |
[
68,
68,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6351820230484009,
0.057728998363018036,
0.25
],
[
0.3648180067539215,
0.9422709941864014,
0.75
],
[
0.42254701256752014,
0.3648180067539215,
0.25
],
[
0.5774530172348022,
0.6351820230484009,
0.75
],
[
0.9422709941864014,
0.5774530172348022,
0.25
],
[
0.057728998363018036,
0.42254701256752014,
0.75
]
] |
{
"a": 6.4429216384887695,
"b": 6.4429216384887695,
"c": 3.372533082962036,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
ErO3
|
general_inorganic
| false
| null | 0.2098
| 0.458566
| -2.077117
| false
|
[
"oxide"
] | null |
mp-1080197
|
[
"N",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.7297520041465759,
0.17955900728702545,
0.25
],
[
0.44980698823928833,
0.2702479958534241,
0.25
],
[
0.8204410076141357,
0.5501930117607117,
0.25
],
[
0.2702479958534241,
0.8204410076141357,
0.75
],
[
0.5501930117607117,
0.7297520041465759,
0.75
],
[
0.17955900728702545,
0.44980698823928833,
0.75
],
[
0.9903619885444641,
0.3168559968471527,
0.25
],
[
0.3264940083026886,
0.009638000279664993,
0.25
],
[
0.6831439733505249,
0.6735060214996338,
0.25
],
[
0.009638000279664993,
0.6831439733505249,
0.75
],
[
0.6735060214996338,
0.9903619885444641,
0.75
],
[
0.3168559968471527,
0.3264940083026886,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.828821659088135,
"b": 7.828821659088135,
"c": 2.620055913925171,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mn3N4
|
hard_negative
| false
| null | 0
| 0.158693
| -0.12126
| true
|
[
"metallic"
] | null |
mp-1080199
|
[
"N",
"V"
] |
[
23,
23,
23,
23,
23,
23,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.6696119904518127,
0.13762299716472626,
0.25
],
[
0.4680109918117523,
0.33038800954818726,
0.25
],
[
0.8623769879341125,
0.5319889783859253,
0.25
],
[
0.33038800954818726,
0.8623769879341125,
0.75
],
[
0.5319889783859253,
0.6696119904518127,
0.75
],
[
0.13762299716472626,
0.4680109918117523,
0.75
],
[
0.9512100219726562,
0.32082399725914,
0.25
],
[
0.36961400508880615,
0.04879000037908554,
0.25
],
[
0.6791759729385376,
0.6303859949111938,
0.25
],
[
0.04879000037908554,
0.6791759729385376,
0.75
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[
0.6303859949111938,
0.9512100219726562,
0.75
],
[
0.32082399725914,
0.36961400508880615,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 7.840905666351318,
"b": 7.840905666351318,
"c": 2.849385976791382,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
V3N4
|
hard_negative
| false
| null | 0
| 0.176756
| -0.982554
| true
|
[
"metallic"
] | null |
mp-1094226
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50
] | 14
| 2
|
[
[
0.36128100752830505,
0.4574350118637085,
0.25
],
[
0.903846025466919,
0.36128100752830505,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
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[
0.4574350118637085,
0.09615399688482285,
0.75
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[
0.5425649881362915,
0.903846025466919,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.09615399688482285,
0.6387190222740173,
0.25
],
[
0.6387190222740173,
0.5425649881362915,
0.75
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[
0.20996500551700592,
0.26092201471328735,
0.75
],
[
0.9490429759025574,
0.20996500551700592,
0.25
],
[
0.26092201471328735,
0.050957001745700836,
0.25
],
[
0.7390779852867126,
0.9490429759025574,
0.75
],
[
0.050957001745700836,
0.7900350093841553,
0.75
],
[
0.7900350093841553,
0.7390779852867126,
0.25
]
] |
{
"a": 8.292564392089844,
"b": 8.292564392089844,
"c": 5.588077068328857,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Zr4Sn3
|
hard_negative
| false
| null | 0
| 0.377998
| -0.275212
| true
|
[
"metallic"
] | null |
mp-1094365
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22,
22,
22
] | 14
| 2
|
[
[
0.3783490061759949,
0.9068819880485535,
0.75
],
[
0.5285329818725586,
0.6216509938240051,
0.75
],
[
0.9068819880485535,
0.5285329818725586,
0.25
],
[
0.09311799705028534,
0.471466988325119,
0.75
],
[
0.471466988325119,
0.3783490061759949,
0.25
],
[
0.6216509938240051,
0.09311799705028534,
0.25
],
[
0.18149900436401367,
0.9556949734687805,
0.25
],
[
0.7741960287094116,
0.8185009956359863,
0.25
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[
0.9556949734687805,
0.7741960287094116,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.04430500045418739,
0.22580400109291077,
0.25
],
[
0.22580400109291077,
0.18149900436401367,
0.75
],
[
0.8185009956359863,
0.04430500045418739,
0.75
]
] |
{
"a": 7.964898586273193,
"b": 7.964898586273193,
"c": 4.894792079925537,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mg3Ti4
|
hard_negative
| false
| null | 0
| 0.217471
| 0.217471
| true
|
[
"metallic"
] | null |
mp-1094379
|
[
"Mg",
"Ti"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
22,
22,
22,
22,
22,
22
] | 14
| 2
|
[
[
0.24898000061511993,
0.05265999957919121,
0.25
],
[
0.9473400115966797,
0.19631999731063843,
0.25
],
[
0.19631999731063843,
0.24898000061511993,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.8036800026893616,
0.7510200142860413,
0.25
],
[
0.05265999957919121,
0.8036800026893616,
0.75
],
[
0.7510200142860413,
0.9473400115966797,
0.75
],
[
0.48764899373054504,
0.10902900248765945,
0.75
],
[
0.8909710049629211,
0.3786199986934662,
0.75
],
[
0.3786199986934662,
0.48764899373054504,
0.25
],
[
0.6213799715042114,
0.5123509764671326,
0.75
],
[
0.10902900248765945,
0.6213799715042114,
0.25
],
[
0.5123509764671326,
0.8909710049629211,
0.25
]
] |
{
"a": 8.063495635986328,
"b": 8.063495635986328,
"c": 4.9536919593811035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mg4Ti3
|
hard_negative
| false
| null | 0
| 0.192572
| 0.192572
| true
|
[
"metallic"
] | null |
mp-1104504
|
[
"Nb",
"Te"
] |
[
41,
41,
41,
41,
41,
41,
52,
52,
52,
52,
52,
52,
52,
52
] | 14
| 2
|
[
[
0.9257919788360596,
0.5260779857635498,
0.25
],
[
0.4739220142364502,
0.39971399307250977,
0.25
],
[
0.6002860069274902,
0.07420799881219864,
0.25
],
[
0.07420799881219864,
0.4739220142364502,
0.75
],
[
0.5260779857635498,
0.6002860069274902,
0.75
],
[
0.39971399307250977,
0.9257919788360596,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.7204030156135559,
0.6447129845619202,
0.25
],
[
0.35528698563575745,
0.07569000124931335,
0.25
],
[
0.924310028553009,
0.2795970141887665,
0.25
],
[
0.2795970141887665,
0.35528698563575745,
0.75
],
[
0.6447129845619202,
0.924310028553009,
0.75
],
[
0.07569000124931335,
0.7204030156135559,
0.75
]
] |
{
"a": 11.89039134979248,
"b": 11.89039134979248,
"c": 3.6088740825653076,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Nb3Te4
|
hard_negative
| false
| null | 0
| 0.294024
| -0.408956
| true
|
[
"metallic"
] | null |
mp-1105170
|
[
"Br",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | 18
| 2
|
[
[
0.3150371015071869,
0.41040366888046265,
0.25
],
[
0.5895963311195374,
0.9046334028244019,
0.25
],
[
0.09536658972501755,
0.6849629282951355,
0.25
],
[
0.6849629282951355,
0.5895963311195374,
0.75
],
[
0.41040366888046265,
0.09536658972501755,
0.75
],
[
0.9046334028244019,
0.3150371015071869,
0.75
],
[
0.23968936502933502,
0.2436704784631729,
0.75
],
[
0.7563295364379883,
0.9960188865661621,
0.75
],
[
0.0039811101742088795,
0.7603106498718262,
0.75
],
[
0.7603106498718262,
0.7563295364379883,
0.25
],
[
0.2436704784631729,
0.0039811101742088795,
0.25
],
[
0.9960188865661621,
0.23968936502933502,
0.25
],
[
0.5195565223693848,
0.38595205545425415,
0.25
],
[
0.6140479445457458,
0.13360443711280823,
0.25
],
[
0.8663955330848694,
0.48044347763061523,
0.25
],
[
0.48044347763061523,
0.6140479445457458,
0.75
],
[
0.38595205545425415,
0.8663955330848694,
0.75
],
[
0.13360443711280823,
0.5195565223693848,
0.75
]
] |
{
"a": 12.747695922851562,
"b": 12.747695922851562,
"c": 4.338199138641357,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
SnBr2
|
general_inorganic
| false
| null | 2.4179
| 0.001909
| -1.171438
| false
|
[
"halide"
] | null |
mp-1178953
|
[
"O",
"Tm"
] |
[
69,
69,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5779989957809448,
0.6355559825897217,
0.75
],
[
0.05755700170993805,
0.4220010042190552,
0.75
],
[
0.36444398760795593,
0.9424430131912231,
0.75
],
[
0.4220010042190552,
0.36444398760795593,
0.25
],
[
0.9424430131912231,
0.5779989957809448,
0.25
],
[
0.6355559825897217,
0.05755700170993805,
0.25
]
] |
{
"a": 6.393507957458496,
"b": 6.393507957458496,
"c": 3.3602919578552246,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
TmO3
|
general_inorganic
| false
| null | 0.2035
| 0.461587
| -2.094709
| false
|
[
"oxide"
] | null |
mp-1180065
|
[
"O",
"Nd"
] |
[
60,
60,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.5678889751434326,
0.6263309717178345,
0.75
],
[
0.058442000299692154,
0.432110995054245,
0.75
],
[
0.37366899847984314,
0.9415580034255981,
0.75
],
[
0.432110995054245,
0.37366899847984314,
0.25
],
[
0.9415580034255981,
0.5678889751434326,
0.25
],
[
0.6263309717178345,
0.058442000299692154,
0.25
]
] |
{
"a": 6.834324359893799,
"b": 6.834324359893799,
"c": 3.5807950496673584,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
NdO3
|
general_inorganic
| false
| null | 0.1407
| 0.424571
| -1.945173
| false
|
[
"oxide"
] | null |
mp-1180348
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8
] | 26
| 2
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[
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| 176
|
Mo3O10
|
hard_negative
| false
| null | 0
| 0.152465
| -1.624128
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182484
|
[
"C",
"N"
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[
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
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| 2
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[
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{
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}
| 176
|
C3N4
|
general_inorganic
| false
| null | 5.0405
| 0.584816
| 0.584816
| false
| null | null |
mp-1204241
|
[
"Ca",
"Ge"
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[
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32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
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| 2
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[
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] |
{
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}
| 176
|
Ca3Ge4
|
general_inorganic
| false
| null | 0.3312
| 0.009777
| -0.657808
| false
| null | null |
mp-1205524
|
[
"Ru",
"Ho"
] |
[
67,
67,
67,
67,
67,
67,
44,
44,
44,
44
] | 10
| 2
|
[
[
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[
0,
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0
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[
0,
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]
] |
{
"a": 7.562053203582764,
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"c": 4.721909046173096,
"alpha": 90,
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"gamma": 120
}
| 176
|
Ho3Ru2
|
hard_negative
| false
| null | 0
| 0.070152
| -0.286032
| true
|
[
"metallic"
] | null |
mp-1205565
|
[
"Ru",
"Tm"
] |
[
69,
69,
69,
69,
69,
69,
44,
44,
44,
44
] | 10
| 2
|
[
[
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0.25
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0.3333333432674408,
0.75
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[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
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"c": 4.666885852813721,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Tm3Ru2
|
hard_negative
| false
| null | 0
| 0.073771
| -0.322565
| true
|
[
"metallic"
] | null |
mp-1205786
|
[
"Y",
"Ru"
] |
[
39,
39,
39,
39,
39,
39,
44,
44,
44,
44
] | 10
| 2
|
[
[
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0.9218299984931946,
0.75
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0.6951500177383423,
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0.6666666865348816,
0.25
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[
0,
0,
0
],
[
0,
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0.5
]
] |
{
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"c": 4.747466087341309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Y3Ru2
|
hard_negative
| false
| null | 0
| 0.071737
| -0.230452
| true
|
[
"metallic"
] | null |
mp-1205900
|
[
"O",
"Ce"
] |
[
58,
58,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
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0.6666666865348816,
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0.75
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0.9132729768753052,
0.25
],
[
0.6763219833374023,
0.08672700077295303,
0.75
]
] |
{
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"c": 3.6412200927734375,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
CeO3
|
hard_negative
| false
| null | 0
| 0.511187
| -2.434195
| true
|
[
"oxide",
"metallic"
] | null |
mp-1205980
|
[
"Ru",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
44,
44,
44,
44
] | 10
| 2
|
[
[
0.6123600006103516,
0.6975420117378235,
0.75
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[
0.38763999938964844,
0.3024579882621765,
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0.3024579882621765,
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0.75
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0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
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"c": 4.630516052246094,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Lu3Ru2
|
hard_negative
| false
| null | 0
| 0.105721
| -0.345409
| true
|
[
"metallic"
] | null |
mp-1206099
|
[
"O",
"Y"
] |
[
39,
39,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
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0.75
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[
0.3333333432674408,
0.6666666865348816,
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[
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[
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0.25
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0.05711299926042557,
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0.75
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[
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0.25
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[
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0.942887008190155,
0.75
],
[
0.6352859735488892,
0.05711299926042557,
0.25
]
] |
{
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"c": 3.423774003982544,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
YO3
|
general_inorganic
| false
| null | 0.1948
| 0.460732
| -2.010438
| false
|
[
"oxide"
] | null |
mp-1206285
|
[
"Ru",
"Dy"
] |
[
66,
66,
66,
66,
66,
66,
44,
44,
44,
44
] | 10
| 2
|
[
[
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0.07885000109672546,
0.75
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[
0.6167479753494263,
0.9211500287055969,
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0.9211500287055969,
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0.3333333432674408,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 7.582932949066162,
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"c": 4.752651214599609,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Dy3Ru2
|
hard_negative
| false
| null | 0
| 0.068348
| -0.272746
| true
|
[
"metallic"
] | null |
mp-1206483
|
[
"O",
"Eu"
] |
[
63,
63,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
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[
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0.9655699729919434,
0.25
],
[
0.4840930104255676,
0.03443000093102455,
0.75
]
] |
{
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"c": 3.53725004196167,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
EuO3
|
hard_negative
| false
| null | 0
| 0.4491
| -1.704132
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206505
|
[
"O",
"Gd"
] |
[
64,
64,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
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0.25
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[
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[
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[
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{
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}
| 176
|
GdO3
|
hard_negative
| false
| null | 0
| 0.668236
| -1.766396
| true
|
[
"oxide",
"metallic"
] | null |
mp-1214046
|
[
"Si",
"Ca"
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[
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{
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| 176
|
Ca3Si4
|
general_inorganic
| false
| null | 0.4162
| 0.001823
| -0.524621
| false
| null | null |
mp-1214158
|
[
"C",
"F"
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| 2
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{
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| 176
|
CF
|
general_inorganic
| false
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| 0.30746
| -0.882644
| false
|
[
"halide"
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mp-1228211
|
[
"Ga",
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{
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}
| 176
|
Ba5Ga6
|
hard_negative
| false
| null | 0
| 0
| -0.411085
| true
|
[
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mp-1238832
|
[
"Cl",
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[
30,
30,
17,
17,
17,
17,
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| 2
|
[
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{
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}
| 176
|
ZnCl3
|
hard_negative
| false
| null | 0
| 0.176271
| -0.791988
| true
|
[
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] | null |
mp-1249090
|
[
"O",
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0.21596740186214447,
0.8860983848571777
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[
0.7840325832366943,
0.44917193055152893,
0.8860983848571777
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[
0.5508280992507935,
0.3348606824874878,
0.8860983848571777
],
[
0.3348606824874878,
0.7840325832366943,
0.38609838485717773
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[
0.21596740186214447,
0.5508280992507935,
0.38609838485717773
],
[
0.44917193055152893,
0.6651393175125122,
0.38609838485717773
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[
0.3348606824874878,
0.7840325832366943,
0.11390161514282227
],
[
0.21596740186214447,
0.5508280992507935,
0.11390161514282227
],
[
0.44917193055152893,
0.6651393175125122,
0.11390161514282227
],
[
0.6651393175125122,
0.21596740186214447,
0.6139016151428223
],
[
0.7840325832366943,
0.44917193055152893,
0.6139016151428223
],
[
0.5508280992507935,
0.3348606824874878,
0.6139016151428223
],
[
0.6454662680625916,
0.019462209194898605,
0.9464100003242493
],
[
0.9805377721786499,
0.6260040402412415,
0.9464100003242493
],
[
0.37399595975875854,
0.35453376173973083,
0.9464100003242493
],
[
0.35453376173973083,
0.9805377721786499,
0.4464099705219269
],
[
0.019462209194898605,
0.37399595975875854,
0.4464099705219269
],
[
0.6260040402412415,
0.6454662680625916,
0.4464099705219269
],
[
0.35453376173973083,
0.9805377721786499,
0.053590014576911926
],
[
0.019462209194898605,
0.37399595975875854,
0.053590014576911926
],
[
0.6260040402412415,
0.6454662680625916,
0.053590014576911926
],
[
0.6454662680625916,
0.019462209194898605,
0.5535899996757507
],
[
0.9805377721786499,
0.6260040402412415,
0.5535899996757507
],
[
0.37399595975875854,
0.35453376173973083,
0.5535899996757507
],
[
0.5811843872070312,
0.14433662593364716,
0.04175204411149025
],
[
0.8556633591651917,
0.4368477761745453,
0.04175204411149025
],
[
0.5631522536277771,
0.41881561279296875,
0.04175204411149025
],
[
0.41881561279296875,
0.8556633591651917,
0.5417520403862
],
[
0.14433662593364716,
0.5631522536277771,
0.5417520403862
],
[
0.4368477761745453,
0.5811843872070312,
0.5417520403862
],
[
0.41881561279296875,
0.8556633591651917,
0.9582479596138
],
[
0.14433662593364716,
0.5631522536277771,
0.9582479596138
],
[
0.4368477761745453,
0.5811843872070312,
0.9582479596138
],
[
0.5811843872070312,
0.14433662593364716,
0.45824795961380005
],
[
0.8556633591651917,
0.4368477761745453,
0.45824795961380005
],
[
0.5631522536277771,
0.41881561279296875,
0.45824795961380005
],
[
0.4500961899757385,
0.14603440463542938,
0.167647585272789
],
[
0.8539655804634094,
0.30406180024147034,
0.167647585272789
],
[
0.695938229560852,
0.5499038100242615,
0.167647585272789
],
[
0.5499038100242615,
0.8539655804634094,
0.6676476001739502
],
[
0.14603440463542938,
0.695938229560852,
0.6676476001739502
],
[
0.30406180024147034,
0.4500961899757385,
0.6676476001739502
],
[
0.5499038100242615,
0.8539655804634094,
0.8323523998260498
],
[
0.14603440463542938,
0.695938229560852,
0.8323523998260498
],
[
0.30406180024147034,
0.4500961899757385,
0.8323523998260498
],
[
0.4500961899757385,
0.14603440463542938,
0.3323524296283722
],
[
0.8539655804634094,
0.30406180024147034,
0.3323524296283722
],
[
0.695938229560852,
0.5499038100242615,
0.3323524296283722
],
[
0.559799075126648,
0.349550724029541,
0.25
],
[
0.650449275970459,
0.21024833619594574,
0.25
],
[
0.7897516489028931,
0.44020095467567444,
0.25
],
[
0.44020095467567444,
0.650449275970459,
0.75
],
[
0.349550724029541,
0.7897516489028931,
0.75
],
[
0.21024833619594574,
0.559799075126648,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 13.233292579650879,
"b": 13.233292579650879,
"c": 15.806334495544434,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
SiO2
|
general_inorganic
| false
| null | 5.7956
| 0.022898
| -3.249933
| false
|
[
"oxide",
"silicate"
] | null |
mp-12627
|
[
"S",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
16,
16,
16,
16,
16,
16,
16,
16
] | 14
| 2
|
[
[
0.5148378014564514,
0.8879312872886658,
0.75
],
[
0.6269065737724304,
0.5148378014564514,
0.25
],
[
0.8879312872886658,
0.3730934262275696,
0.25
],
[
0.11206874251365662,
0.6269065737724304,
0.75
],
[
0.3730934262275696,
0.4851621687412262,
0.75
],
[
0.4851621687412262,
0.11206874251365662,
0.25
],
[
0.6538857817649841,
0.7115407586097717,
0.75
],
[
0.9423450231552124,
0.6538857817649841,
0.25
],
[
0.7115407586097717,
0.057654969394207,
0.25
],
[
0.28845924139022827,
0.9423450231552124,
0.75
],
[
0.057654969394207,
0.34611421823501587,
0.75
],
[
0.34611421823501587,
0.28845924139022827,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 9.674664497375488,
"b": 9.674664497375488,
"c": 3.409890651702881,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Nb3S4
|
hard_negative
| false
| null | 0
| 0
| -1.38686
| true
|
[
"sulfide",
"metallic"
] | null |
mp-13852
|
[
"N",
"Ge"
] |
[
32,
32,
32,
32,
32,
32,
7,
7,
7,
7,
7,
7,
7,
7
] | 14
| 2
|
[
[
0.8291482925415039,
0.23548449575901031,
0.75
],
[
0.5936638116836548,
0.8291482925415039,
0.25
],
[
0.23548449575901031,
0.4063361883163452,
0.25
],
[
0.7645155191421509,
0.5936638116836548,
0.75
],
[
0.4063361883163452,
0.1708516925573349,
0.75
],
[
0.1708516925573349,
0.7645155191421509,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6696316003799438,
0.9727169871330261,
0.75
],
[
0.6969146132469177,
0.6696316003799438,
0.25
],
[
0.9727169871330261,
0.3030853867530823,
0.25
],
[
0.027283020317554474,
0.6969146132469177,
0.75
],
[
0.33036839962005615,
0.027283020317554474,
0.25
],
[
0.3030853867530823,
0.33036839962005615,
0.75
]
] |
{
"a": 8.050931930541992,
"b": 8.050931930541992,
"c": 3.0835213661193848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Ge3N4
|
general_inorganic
| false
| null | 1.9026
| 0.000203
| -0.19239
| false
| null | null |
mp-2004
|
[
"Cu",
"Sb"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
51,
51,
51,
51,
51,
51
] | 26
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.16671299934387207,
0.050776999443769455,
0.75
],
[
0.949222981929779,
0.11593600362539291,
0.75
],
[
0.8840640187263489,
0.8332870006561279,
0.75
],
[
0.8332870006561279,
0.949222981929779,
0.25
],
[
0.050776999443769455,
0.8840640187263489,
0.25
],
[
0.11593600362539291,
0.16671299934387207,
0.25
],
[
0.4176099896430969,
0.976468026638031,
0.75
],
[
0.023531999439001083,
0.4411419928073883,
0.75
],
[
0.5588579773902893,
0.5823900103569031,
0.75
],
[
0.5823900103569031,
0.023531999439001083,
0.25
],
[
0.976468026638031,
0.5588579773902893,
0.25
],
[
0.4411419928073883,
0.4176099896430969,
0.25
],
[
0.5037930011749268,
0.2950980067253113,
0.75
],
[
0.7049019932746887,
0.20869499444961548,
0.75
],
[
0.7913050055503845,
0.49620699882507324,
0.75
],
[
0.49620699882507324,
0.7049019932746887,
0.25
],
[
0.2950980067253113,
0.7913050055503845,
0.25
],
[
0.20869499444961548,
0.5037930011749268,
0.25
],
[
0.1068509966135025,
0.7443869709968567,
0.75
],
[
0.2556129992008209,
0.3624640107154846,
0.75
],
[
0.6375359892845154,
0.8931490182876587,
0.75
],
[
0.8931490182876587,
0.2556129992008209,
0.25
],
[
0.7443869709968567,
0.6375359892845154,
0.25
],
[
0.3624640107154846,
0.1068509966135025,
0.25
]
] |
{
"a": 10.076532363891602,
"b": 10.076532363891602,
"c": 4.302196025848389,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Cu10Sb3
|
hard_negative
| false
| null | 0
| 0.04992
| 0.04992
| true
|
[
"metallic"
] | null |
mp-22896
|
[
"Cl",
"La"
] |
[
57,
57,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6103349924087524,
0.6964072585105896,
0.75
],
[
0.9139277338981628,
0.6103349924087524,
0.25
],
[
0.38966500759124756,
0.303592711687088,
0.25
],
[
0.08607228845357895,
0.38966500759124756,
0.75
],
[
0.303592711687088,
0.9139277338981628,
0.75
],
[
0.6964072585105896,
0.08607228845357895,
0.25
]
] |
{
"a": 7.544012546539307,
"b": 7.544012546539307,
"c": 4.371680736541748,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
LaCl3
|
general_inorganic
| false
| null | 3.6454
| 0
| -2.703268
| false
|
[
"halide"
] | null |
mp-22918
|
[
"Cl",
"Pu"
] |
[
94,
94,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6115401387214661,
0.6966732740402222,
0.75
],
[
0.9148668646812439,
0.6115401387214661,
0.25
],
[
0.3884598910808563,
0.30332672595977783,
0.25
],
[
0.0851331502199173,
0.3884598910808563,
0.75
],
[
0.30332672595977783,
0.9148668646812439,
0.75
],
[
0.6966732740402222,
0.0851331502199173,
0.25
]
] |
{
"a": 7.391153812408447,
"b": 7.391153812408447,
"c": 4.253121852874756,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
PuCl3
|
hard_negative
| false
| null | 0
| 0
| -2.34437
| true
|
[
"halide",
"metallic"
] | null |
mp-23166
|
[
"Br",
"Np"
] |
[
93,
93,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.6982764601707458,
0.08651614189147949,
0.25
],
[
0.6117603182792664,
0.6982764601707458,
0.75
],
[
0.30172351002693176,
0.9134838581085205,
0.75
],
[
0.38823965191841125,
0.30172351002693176,
0.25
],
[
0.9134838581085205,
0.6117603182792664,
0.25
],
[
0.08651614189147949,
0.38823965191841125,
0.75
]
] |
{
"a": 8.005590438842773,
"b": 8.005590438842773,
"c": 4.412602424621582,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
NpBr3
|
hard_negative
| false
| null | 0
| 0
| -1.80722
| true
|
[
"halide",
"metallic"
] | null |
mp-23183
|
[
"Cl",
"Nd"
] |
[
60,
60,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.610478401184082,
0.6966463327407837,
0.75
],
[
0.9138320088386536,
0.610478401184082,
0.25
],
[
0.38952162861824036,
0.3033536374568939,
0.25
],
[
0.08616796880960464,
0.38952162861824036,
0.75
],
[
0.3033536374568939,
0.9138320088386536,
0.75
],
[
0.6966463327407837,
0.08616796880960464,
0.25
]
] |
{
"a": 7.4747700691223145,
"b": 7.4747700691223145,
"c": 4.249276161193848,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
NdCl3
|
general_inorganic
| false
| null | 4.2998
| 0
| -2.585906
| false
|
[
"halide"
] | null |
mp-23184
|
[
"B",
"Cl"
] |
[
5,
5,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.06140147149562836,
0.37708038091659546,
0.25
],
[
0.6843211054801941,
0.06140147149562836,
0.75
],
[
0.37708038091659546,
0.3156789243221283,
0.75
],
[
0.6229196190834045,
0.6843211054801941,
0.25
],
[
0.3156789243221283,
0.9385985136032104,
0.25
],
[
0.9385985136032104,
0.6229196190834045,
0.75
]
] |
{
"a": 6.182459354400635,
"b": 6.182459354400635,
"c": 6.645952224731445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
BCl3
|
general_inorganic
| false
| null | 4.7135
| 0
| -1.042661
| false
|
[
"halide"
] | null |
mp-23189
|
[
"B",
"I"
] |
[
5,
5,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.05303030088543892,
0.3605287969112396,
0.25
],
[
0.6925014853477478,
0.05303030088543892,
0.75
],
[
0.3605287969112396,
0.3074985146522522,
0.75
],
[
0.639471173286438,
0.6925014853477478,
0.25
],
[
0.3074985146522522,
0.9469696879386902,
0.25
],
[
0.9469696879386902,
0.639471173286438,
0.75
]
] |
{
"a": 7.218455791473389,
"b": 7.218455791473389,
"c": 7.607759475708008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
BI3
|
general_inorganic
| false
| null | 2.6901
| 0
| -0.347345
| false
|
[
"halide"
] | null |
mp-23208
|
[
"Cl",
"U"
] |
[
92,
92,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6099869608879089,
0.7010980844497681,
0.75
],
[
0.9088888764381409,
0.6099869608879089,
0.25
],
[
0.3900130093097687,
0.29890188574790955,
0.25
],
[
0.09111113101243973,
0.3900130093097687,
0.75
],
[
0.29890188574790955,
0.9088888764381409,
0.75
],
[
0.7010980844497681,
0.09111113101243973,
0.25
]
] |
{
"a": 7.524036884307861,
"b": 7.524036884307861,
"c": 4.286130428314209,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
UCl3
|
hard_negative
| false
| null | 0
| 0
| -2.210536
| true
|
[
"halide",
"metallic"
] | null |
mp-23211
|
[
"Cl",
"Pr"
] |
[
59,
59,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6107662916183472,
0.6966187953948975,
0.75
],
[
0.9141474366188049,
0.6107662916183472,
0.25
],
[
0.3892337381839752,
0.30338120460510254,
0.25
],
[
0.08585254102945328,
0.3892337381839752,
0.75
],
[
0.30338120460510254,
0.9141474366188049,
0.75
],
[
0.6966187953948975,
0.08585254102945328,
0.25
]
] |
{
"a": 7.499680519104004,
"b": 7.499680519104004,
"c": 4.301243782043457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
PrCl3
|
general_inorganic
| false
| null | 4.3454
| 0
| -2.592783
| false
|
[
"halide"
] | null |
mp-23221
|
[
"Br",
"Pr"
] |
[
59,
59,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6132937669754028,
0.6998430490493774,
0.75
],
[
0.9134507179260254,
0.6132937669754028,
0.25
],
[
0.38670623302459717,
0.30015695095062256,
0.25
],
[
0.0865492895245552,
0.38670623302459717,
0.75
],
[
0.30015695095062256,
0.9134507179260254,
0.75
],
[
0.6998430490493774,
0.0865492895245552,
0.25
]
] |
{
"a": 8.029468536376953,
"b": 8.029468536376953,
"c": 4.43424129486084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
PrBr3
|
general_inorganic
| false
| null | 3.4296
| 0
| -2.306216
| false
|
[
"halide"
] | null |
mp-23225
|
[
"B",
"Br"
] |
[
5,
5,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.05520465970039368,
0.36736443638801575,
0.25
],
[
0.6878402233123779,
0.05520465970039368,
0.75
],
[
0.36736443638801575,
0.31215977668762207,
0.75
],
[
0.6326355338096619,
0.6878402233123779,
0.25
],
[
0.31215977668762207,
0.9447953104972839,
0.25
],
[
0.9447953104972839,
0.6326355338096619,
0.75
]
] |
{
"a": 6.572948455810547,
"b": 6.572948455810547,
"c": 7.035093784332275,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
BBr3
|
general_inorganic
| false
| null | 3.8273
| 0
| -0.927507
| false
|
[
"halide"
] | null |
mp-23255
|
[
"Br",
"U"
] |
[
92,
92,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6169021725654602,
0.6963223218917847,
0.75
],
[
0.9205798506736755,
0.6169021725654602,
0.25
],
[
0.3830978274345398,
0.30367767810821533,
0.25
],
[
0.07942012697458267,
0.3830978274345398,
0.75
],
[
0.30367767810821533,
0.9205798506736755,
0.75
],
[
0.6963223218917847,
0.07942012697458267,
0.25
]
] |
{
"a": 8.060235977172852,
"b": 8.060235977172852,
"c": 4.425276279449463,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
UBr3
|
hard_negative
| false
| null | 0
| 0
| -1.692684
| true
|
[
"halide",
"metallic"
] | null |
mp-23263
|
[
"Br",
"La"
] |
[
57,
57,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6134431958198547,
0.700194776058197,
0.75
],
[
0.9132484793663025,
0.6134431958198547,
0.25
],
[
0.3865567743778229,
0.299805223941803,
0.25
],
[
0.0867515504360199,
0.3865567743778229,
0.75
],
[
0.299805223941803,
0.9132484793663025,
0.75
],
[
0.700194776058197,
0.0867515504360199,
0.25
]
] |
{
"a": 8.053955078125,
"b": 8.053955078125,
"c": 4.510347366333008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
LaBr3
|
general_inorganic
| false
| null | 2.9266
| 0
| -2.423043
| false
|
[
"halide"
] | null |
mp-23265
|
[
"Cl",
"Gd"
] |
[
64,
64,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3917989432811737,
0.3022327125072479,
0.25
],
[
0.08956620842218399,
0.3917989432811737,
0.75
],
[
0.3022327125072479,
0.9104337692260742,
0.75
],
[
0.6977672576904297,
0.08956620842218399,
0.25
],
[
0.9104337692260742,
0.6082010865211487,
0.25
],
[
0.6082010865211487,
0.6977672576904297,
0.75
]
] |
{
"a": 7.458317279815674,
"b": 7.458317279815674,
"c": 4.074904918670654,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
GdCl3
|
general_inorganic
| false
| null | 2.0054
| 0
| -2.506314
| false
|
[
"halide"
] | null |
mp-23278
|
[
"Cl",
"Np"
] |
[
93,
93,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.610072910785675,
0.6961699724197388,
0.75
],
[
0.9139028787612915,
0.610072910785675,
0.25
],
[
0.38992708921432495,
0.30382999777793884,
0.25
],
[
0.0860970988869667,
0.38992708921432495,
0.75
],
[
0.30382999777793884,
0.9139028787612915,
0.75
],
[
0.6961699724197388,
0.0860970988869667,
0.25
]
] |
{
"a": 7.421231269836426,
"b": 7.421231269836426,
"c": 4.312206268310547,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
NpCl3
|
hard_negative
| false
| null | 0.0473
| 0
| -2.354447
| false
|
[
"halide"
] | null |
mp-27972
|
[
"Br",
"Ac"
] |
[
89,
89,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6144129633903503,
0.6998206973075867,
0.75
],
[
0.9145922660827637,
0.6144129633903503,
0.25
],
[
0.38558700680732727,
0.30017930269241333,
0.25
],
[
0.08540771156549454,
0.38558700680732727,
0.75
],
[
0.30017930269241333,
0.9145922660827637,
0.75
],
[
0.6998206973075867,
0.08540771156549454,
0.25
]
] |
{
"a": 8.168264389038086,
"b": 8.168264389038086,
"c": 4.723451137542725,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
AcBr3
|
general_inorganic
| false
| null | 4.1033
| 0
| -2.494519
| false
|
[
"halide"
] | null |
mp-30597
|
[
"Cu",
"Sn"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
50,
50,
50,
50,
50,
50
] | 26
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.07419367134571075
],
[
0.3285661041736603,
0.35859590768814087,
0.9134643077850342
],
[
0.030029799789190292,
0.6714338660240173,
0.9134643077850342
],
[
0.9699702262878418,
0.3285661041736603,
0.4134642779827118
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6714338660240173,
0.6414040923118591,
0.08653572201728821
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.5741936564445496
],
[
0.6666666865348816,
0.3333333432674408,
0.9258063435554504
],
[
0.6714338660240173,
0.6414040923118591,
0.4134642779827118
],
[
0.3333333432674408,
0.6666666865348816,
0.42580634355545044
],
[
0.9699702262878418,
0.3285661041736603,
0.08653572201728821
],
[
0.6414040923118591,
0.9699702262878418,
0.9134643077850342
],
[
0.35859590768814087,
0.030029799789190292,
0.08653572201728821
],
[
0.030029799789190292,
0.6714338660240173,
0.5865356922149658
],
[
0.6414040923118591,
0.9699702262878418,
0.5865356922149658
],
[
0.35859590768814087,
0.030029799789190292,
0.4134642779827118
],
[
0.3285661041736603,
0.35859590768814087,
0.5865356922149658
],
[
0,
0,
0.5
],
[
0.9768020510673523,
0.29392358660697937,
0.75
],
[
0.7060763835906982,
0.6828784942626953,
0.75
],
[
0.023197930306196213,
0.7060763835906982,
0.25
],
[
0.29392358660697937,
0.3171215057373047,
0.25
],
[
0.3171215057373047,
0.023197930306196213,
0.75
],
[
0.6828784942626953,
0.9768020510673523,
0.25
]
] |
{
"a": 7.268924713134766,
"b": 7.268924713134766,
"c": 7.874090671539307,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Cu10Sn3
|
hard_negative
| false
| null | 0
| 0.031608
| 0.031608
| true
|
[
"metallic"
] | null |
mp-31198
|
[
"Ru",
"Er"
] |
[
68,
68,
68,
68,
68,
68,
44,
44,
44,
44
] | 10
| 2
|
[
[
0.6949472427368164,
0.6158427000045776,
0.25
],
[
0.6158427000045776,
0.9208954572677612,
0.75
],
[
0.9208954572677612,
0.3050527572631836,
0.25
],
[
0.07910454273223877,
0.6949472427368164,
0.75
],
[
0.3050527572631836,
0.38415729999542236,
0.75
],
[
0.38415729999542236,
0.07910454273223877,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 7.5144124031066895,
"b": 7.5144124031066895,
"c": 4.638236999511719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Er3Ru2
|
hard_negative
| false
| null | 0
| 0.072255
| -0.310437
| true
|
[
"metallic"
] | null |
mp-31257
|
[
"S",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 68
| 2
|
[
[
0.3466010093688965,
0.5049020051956177,
0.75
],
[
0.8416990041732788,
0.3466010093688965,
0.25
],
[
0.5049020051956177,
0.1583009958267212,
0.25
],
[
0.4950979948043823,
0.8416990041732788,
0.75
],
[
0.1583009958267212,
0.6533989906311035,
0.75
],
[
0.6533989906311035,
0.4950979948043823,
0.25
],
[
0.8274329900741577,
0.511277973651886,
0.12984700500965118
],
[
0.31615498661994934,
0.8274329900741577,
0.62984699010849
],
[
0.511277973651886,
0.6838449835777283,
0.62984699010849
],
[
0.4887219965457916,
0.31615498661994934,
0.12984700500965118
],
[
0.6838449835777283,
0.1725669950246811,
0.12984700500965118
],
[
0.1725669950246811,
0.4887219965457916,
0.62984699010849
],
[
0.1725669950246811,
0.4887219965457916,
0.87015300989151
],
[
0.6838449835777283,
0.1725669950246811,
0.37015300989151
],
[
0.4887219965457916,
0.31615498661994934,
0.37015300989151
],
[
0.511277973651886,
0.6838449835777283,
0.87015300989151
],
[
0.31615498661994934,
0.8274329900741577,
0.87015300989151
],
[
0.8274329900741577,
0.511277973651886,
0.37015300989151
],
[
0.017111999914050102,
0.840378999710083,
0.9370489716529846
],
[
0.17673300206661224,
0.017111999914050102,
0.437049001455307
],
[
0.840378999710083,
0.8232669830322266,
0.437049001455307
],
[
0.159621000289917,
0.17673300206661224,
0.9370489716529846
],
[
0.8232669830322266,
0.9828879833221436,
0.9370489716529846
],
[
0.9828879833221436,
0.159621000289917,
0.437049001455307
],
[
0.9828879833221436,
0.159621000289917,
0.062950998544693
],
[
0.8232669830322266,
0.9828879833221436,
0.5629510283470154
],
[
0.159621000289917,
0.17673300206661224,
0.5629510283470154
],
[
0.840378999710083,
0.8232669830322266,
0.062950998544693
],
[
0.17673300206661224,
0.017111999914050102,
0.062950998544693
],
[
0.017111999914050102,
0.840378999710083,
0.5629510283470154
],
[
0.3333333432674408,
0.6666666865348816,
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[
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[
0.6666666865348816,
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[
0.3333333432674408,
0.6666666865348816,
0.5342040061950684
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[
0,
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0.1587669998407364
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[
0,
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0.6587669849395752
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[
0,
0,
0.8412330150604248
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[
0,
0,
0.3412329852581024
],
[
0.042851999402046204,
0.3488749861717224,
0.75
],
[
0.6939769983291626,
0.042851999402046204,
0.25
],
[
0.3488749861717224,
0.3060230016708374,
0.25
],
[
0.6511250138282776,
0.6939769983291626,
0.75
],
[
0.3060230016708374,
0.957148015499115,
0.75
],
[
0.957148015499115,
0.6511250138282776,
0.25
],
[
0.6336820125579834,
0.6178299784660339,
0.14272700250148773
],
[
0.015852000564336777,
0.6336820125579834,
0.6427270174026489
],
[
0.6850919723510742,
0.9711430072784424,
0.04764899984002113
],
[
0.6178299784660339,
0.9841480255126953,
0.6427270174026489
],
[
0.9841480255126953,
0.3663179874420166,
0.14272700250148773
],
[
0.3663179874420166,
0.3821699917316437,
0.6427270174026489
],
[
0.3663179874420166,
0.3821699917316437,
0.8572729825973511
],
[
0.9841480255126953,
0.3663179874420166,
0.35727301239967346
],
[
0.3821699917316437,
0.015852000564336777,
0.35727301239967346
],
[
0.6178299784660339,
0.9841480255126953,
0.8572729825973511
],
[
0.015852000564336777,
0.6336820125579834,
0.8572729825973511
],
[
0.6336820125579834,
0.6178299784660339,
0.35727301239967346
],
[
0.028857000172138214,
0.7139490246772766,
0.04764899984002113
],
[
0.3149079978466034,
0.028857000172138214,
0.5476490259170532
],
[
0.7139490246772766,
0.6850919723510742,
0.5476490259170532
],
[
0.2860510051250458,
0.3149079978466034,
0.04764899984002113
],
[
0.028857000172138214,
0.7139490246772766,
0.45235100388526917
],
[
0.3149079978466034,
0.028857000172138214,
0.9523509740829468
],
[
0.7139490246772766,
0.6850919723510742,
0.9523509740829468
],
[
0.2860510051250458,
0.3149079978466034,
0.45235100388526917
],
[
0.6850919723510742,
0.9711430072784424,
0.45235100388526917
],
[
0.9711430072784424,
0.2860510051250458,
0.9523509740829468
],
[
0.9711430072784424,
0.2860510051250458,
0.5476490259170532
],
[
0.3821699917316437,
0.015852000564336777,
0.14272700250148773
]
] |
{
"a": 9.294905662536621,
"b": 9.294905662536621,
"c": 19.20446014404297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mo15S19
|
hard_negative
| false
| null | 0
| 0.082155
| -0.7277
| true
|
[
"sulfide",
"metallic"
] | null |
mp-510099
|
[
"In",
"Au"
] |
[
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 26
| 2
|
[
[
0.7420181632041931,
0.10428903996944427,
0.75
],
[
0.8957109451293945,
0.6377291679382324,
0.75
],
[
0.36227086186408997,
0.2579818069934845,
0.75
],
[
0.2579818069934845,
0.8957109451293945,
0.25
],
[
0.10428903996944427,
0.36227086186408997,
0.25
],
[
0.6377291679382324,
0.7420181632041931,
0.25
],
[
0.05013290047645569,
0.17828208208084106,
0.75
],
[
0.8217179179191589,
0.871850848197937,
0.75
],
[
0.12814918160438538,
0.9498671293258667,
0.75
],
[
0.9498671293258667,
0.8217179179191589,
0.25
],
[
0.17828208208084106,
0.12814918160438538,
0.25
],
[
0.871850848197937,
0.05013290047645569,
0.25
],
[
0.9761077761650085,
0.4115539491176605,
0.75
],
[
0.5884460210800171,
0.5645538568496704,
0.75
],
[
0.435446172952652,
0.02389221079647541,
0.75
],
[
0.02389221079647541,
0.5884460210800171,
0.25
],
[
0.4115539491176605,
0.435446172952652,
0.25
],
[
0.5645538568496704,
0.9761077761650085,
0.25
],
[
0.2785230576992035,
0.4851459860801697,
0.75
],
[
0.5148540139198303,
0.7933770418167114,
0.75
],
[
0.2066229283809662,
0.7214769124984741,
0.75
],
[
0.7214769124984741,
0.5148540139198303,
0.25
],
[
0.4851459860801697,
0.2066229283809662,
0.25
],
[
0.7933770418167114,
0.2785230576992035,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 10.677876472473145,
"b": 10.677876472473145,
"c": 4.812077522277832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
In3Au10
|
hard_negative
| false
| null | 0
| 0
| -0.139674
| true
|
[
"metallic"
] | null |
mp-540855
|
[
"O",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.3898128569126129,
0.07273676246404648,
0.6397210359573364
],
[
0.31707608699798584,
0.3898128569126129,
0.1397210657596588
],
[
0.07273676246404648,
0.6829239130020142,
0.1397210657596588
],
[
0.9272632598876953,
0.31707608699798584,
0.6397210359573364
],
[
0.6829239130020142,
0.6101871728897095,
0.6397210359573364
],
[
0.6101871728897095,
0.9272632598876953,
0.1397210657596588
],
[
0.6101871728897095,
0.9272632598876953,
0.3602789342403412
],
[
0.6829239130020142,
0.6101871728897095,
0.8602789640426636
],
[
0.9272632598876953,
0.31707608699798584,
0.8602789640426636
],
[
0.07273676246404648,
0.6829239130020142,
0.3602789342403412
],
[
0.31707608699798584,
0.3898128569126129,
0.3602789342403412
],
[
0.3898128569126129,
0.07273676246404648,
0.8602789640426636
],
[
0.4323022961616516,
0.3456248641014099,
0.75
],
[
0.08667746186256409,
0.4323022961616516,
0.25
],
[
0.3456248641014099,
0.9133225679397583,
0.25
],
[
0.6543751358985901,
0.08667746186256409,
0.75
],
[
0.9133225679397583,
0.5676977038383484,
0.75
],
[
0.5676977038383484,
0.6543751358985901,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.4835655987262726
],
[
0.3333333432674408,
0.6666666865348816,
0.983565628528595
],
[
0.3333333432674408,
0.6666666865348816,
0.516434371471405
],
[
0.6666666865348816,
0.3333333432674408,
0.01643439009785652
],
[
0.6666666865348816,
0.3333333432674408,
0.6869729161262512
],
[
0.3333333432674408,
0.6666666865348816,
0.18697291612625122
],
[
0.3333333432674408,
0.6666666865348816,
0.3130270838737488
],
[
0.6666666865348816,
0.3333333432674408,
0.8130270838737488
]
] |
{
"a": 8.52163314819336,
"b": 8.52163314819336,
"c": 30.67707633972168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Rb6O
|
hard_negative
| false
| null | 0
| 0.001051
| -0.515855
| true
|
[
"oxide",
"metallic"
] | null |
mp-542854
|
[
"Mg",
"Si"
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 28
| 2
|
[
[
0.594991147518158,
0.6777178645133972,
0.5832867622375488
],
[
0.9172732830047607,
0.594991147518158,
0.08328673988580704
],
[
0.6777178645133972,
0.08272670954465866,
0.08328673988580704
],
[
0.3222821056842804,
0.9172732830047607,
0.5832867622375488
],
[
0.08272670954465866,
0.40500882267951965,
0.5832867622375488
],
[
0.40500882267951965,
0.3222821056842804,
0.08328673988580704
],
[
0.40500882267951965,
0.3222821056842804,
0.41671326756477356
],
[
0.08272670954465866,
0.40500882267951965,
0.9167132377624512
],
[
0.3222821056842804,
0.9172732830047607,
0.9167132377624512
],
[
0.6777178645133972,
0.08272670954465866,
0.41671326756477356
],
[
0.9172732830047607,
0.594991147518158,
0.41671326756477356
],
[
0.594991147518158,
0.6777178645133972,
0.9167132377624512
],
[
0.6537377238273621,
0.726123571395874,
0.25
],
[
0.927614152431488,
0.6537377238273621,
0.75
],
[
0.726123571395874,
0.07238581776618958,
0.75
],
[
0.273876428604126,
0.927614152431488,
0.25
],
[
0.07238581776618958,
0.34626224637031555,
0.25
],
[
0.34626224637031555,
0.273876428604126,
0.75
],
[
0,
0,
0.39956390857696533
],
[
0,
0,
0.8995639085769653
],
[
0,
0,
0.6004360914230347
],
[
0,
0,
0.10043609142303467
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.08678164333105087
],
[
0.6666666865348816,
0.3333333432674408,
0.5867816209793091
],
[
0.6666666865348816,
0.3333333432674408,
0.9132183790206909
],
[
0.3333333432674408,
0.6666666865348816,
0.41321834921836853
]
] |
{
"a": 7.134600639343262,
"b": 7.134600639343262,
"c": 12.293909072875977,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 176
|
Mg9Si5
|
hard_negative
| false
| null | 0
| 0.040995
| -0.063725
| true
|
[
"metallic"
] | null |
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