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-1191083
|
[
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{
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| 194
|
HfMo2
|
hard_negative
| false
| null | 0
| 0.00837
| -0.164983
| true
|
[
"metallic"
] | null |
mp-1191108
|
[
"Rh",
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|
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{
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}
| 194
|
SmRh3
|
hard_negative
| false
| null | 0
| 0
| -0.530855
| true
|
[
"metallic"
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mp-1191219
|
[
"Rh",
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|
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{
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}
| 194
|
GdRh3
|
hard_negative
| false
| null | 0
| 0
| -0.564065
| true
|
[
"metallic"
] | null |
mp-1191285
|
[
"Ni",
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] | 24
| 2
|
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{
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| 194
|
NbNi2
|
hard_negative
| false
| null | 0
| 0.08037
| -0.187278
| true
|
[
"metallic"
] | null |
mp-1191401
|
[
"Fe",
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[
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| 2
|
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}
| 194
|
HfFe2
|
hard_negative
| false
| null | 0
| 0.008609
| -0.337517
| true
|
[
"metallic"
] | null |
mp-1191413
|
[
"Y",
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| 194
|
YRh3
|
hard_negative
| false
| null | 0
| 0
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| true
|
[
"metallic"
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mp-1191422
|
[
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| 194
|
TiCo2
|
hard_negative
| false
| null | 0
| 0.051721
| -0.219683
| true
|
[
"metallic"
] | null |
mp-1191559
|
[
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| 194
|
NbRh3
|
hard_negative
| false
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| 0
| -0.508364
| true
|
[
"metallic"
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mp-1191777
|
[
"Cr",
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| 194
|
NbCr2
|
hard_negative
| false
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|
[
"metallic"
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mp-1191930
|
[
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| 194
|
CeIr3
|
hard_negative
| false
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| true
|
[
"metallic"
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mp-1192084
|
[
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| 194
|
HfZn2
|
hard_negative
| false
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[
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mp-1192189
|
[
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| 194
|
MgO
|
hard_negative
| false
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| 0.043238
| -2.995072
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[
"oxide"
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mp-1192321
|
[
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| 194
|
YFe3
|
hard_negative
| false
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| true
|
[
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mp-1192350
|
[
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| 194
|
NbFe2
|
hard_negative
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[
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mp-1192425
|
[
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Np2Co17
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mp-1195842
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Lu2Fe17
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| 194
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Tb2Co17
|
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| 194
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Pr5Ni19
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mp-1199856
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mp-1199967
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| 194
|
LuZn5
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mp-1200096
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mp-1200103
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| 194
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Er2Zn17
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mp-1200559
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Er2Ni7
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mp-1200616
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Ho2Zn17
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mp-1200992
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| 194
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Y2Zn17
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mp-1200995
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| 194
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Sm2Ni7
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| 194
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Th2Zn17
|
hard_negative
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[
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mp-1201333
|
[
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| 194
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Pr2Ni7
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hard_negative
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mp-1201649
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Ti2Be17
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mp-1201816
|
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| 194
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Gd2Co17
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mp-1202085
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| 194
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ThCd5
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mp-1202187
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0.6567162871360779
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[
0.9066042304039001,
0.09339574724435806,
0.8432837128639221
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[
0.9066042304039001,
0.8132085204124451,
0.8432837128639221
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[
0.18679149448871613,
0.09339574724435806,
0.8432837128639221
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[
0.09339574724435806,
0.9066042304039001,
0.1567162722349167
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[
0.09339574724435806,
0.18679149448871613,
0.1567162722349167
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[
0.8132085204124451,
0.9066042304039001,
0.1567162722349167
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[
0.5599392056465149,
0.4400607943534851,
0.8518784046173096
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[
0.5599392056465149,
0.11987841874361038,
0.8518784046173096
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[
0.8801215887069702,
0.4400607943534851,
0.8518784046173096
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[
0.4400607943534851,
0.5599392056465149,
0.14812161028385162
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[
0.4400607943534851,
0.8801215887069702,
0.14812161028385162
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[
0.11987841874361038,
0.5599392056465149,
0.14812161028385162
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[
0.4400607943534851,
0.5599392056465149,
0.35187840461730957
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[
0.4400607943534851,
0.8801215887069702,
0.35187840461730957
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[
0.11987841874361038,
0.5599392056465149,
0.35187840461730957
],
[
0.5599392056465149,
0.4400607943534851,
0.6481215953826904
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[
0.5599392056465149,
0.11987841874361038,
0.6481215953826904
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[
0.8801215887069702,
0.4400607943534851,
0.6481215953826904
],
[
0.6008603572845459,
0.3991396427154541,
0.4427456855773926
],
[
0.6008603572845459,
0.2017207145690918,
0.4427456855773926
],
[
0.7982792854309082,
0.3991396427154541,
0.4427456855773926
],
[
0.3991396427154541,
0.6008603572845459,
0.5572543144226074
],
[
0.3991396427154541,
0.7982792854309082,
0.5572543144226074
],
[
0.2017207145690918,
0.6008603572845459,
0.5572543144226074
],
[
0.3991396427154541,
0.6008603572845459,
0.9427456855773926
],
[
0.3991396427154541,
0.7982792854309082,
0.9427456855773926
],
[
0.2017207145690918,
0.6008603572845459,
0.9427456855773926
],
[
0.6008603572845459,
0.3991396427154541,
0.05725429952144623
],
[
0.6008603572845459,
0.2017207145690918,
0.05725429952144623
],
[
0.7982792854309082,
0.3991396427154541,
0.05725429952144623
],
[
0.23208194971084595,
0.767918050289154,
0.8416076898574829
],
[
0.23208194971084595,
0.4641638994216919,
0.8416076898574829
],
[
0.5358361005783081,
0.767918050289154,
0.8416076898574829
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[
0.767918050289154,
0.23208194971084595,
0.1583922952413559
],
[
0.767918050289154,
0.5358361005783081,
0.1583922952413559
],
[
0.4641638994216919,
0.23208194971084595,
0.1583922952413559
],
[
0.767918050289154,
0.23208194971084595,
0.3416077196598053
],
[
0.767918050289154,
0.5358361005783081,
0.3416077196598053
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[
0.4641638994216919,
0.23208194971084595,
0.3416077196598053
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[
0.23208194971084595,
0.767918050289154,
0.6583923101425171
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[
0.23208194971084595,
0.4641638994216919,
0.6583923101425171
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[
0.5358361005783081,
0.767918050289154,
0.6583923101425171
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[
0.363194078207016,
0.3261302709579468,
0.39699864387512207
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[
0.6738697290420532,
0.03706381842494011,
0.39699864387512207
],
[
0.9629361629486084,
0.6368058919906616,
0.39699864387512207
],
[
0.6738697290420532,
0.6368058919906616,
0.39699864387512207
],
[
0.9629361629486084,
0.3261302709579468,
0.39699864387512207
],
[
0.363194078207016,
0.03706381842494011,
0.39699864387512207
],
[
0.6368058919906616,
0.6738697290420532,
0.6030013561248779
],
[
0.3261302709579468,
0.9629361629486084,
0.6030013561248779
],
[
0.03706381842494011,
0.363194078207016,
0.6030013561248779
],
[
0.3261302709579468,
0.363194078207016,
0.6030013561248779
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[
0.03706381842494011,
0.6738697290420532,
0.6030013561248779
],
[
0.6368058919906616,
0.9629361629486084,
0.6030013561248779
],
[
0.6368058919906616,
0.6738697290420532,
0.8969986438751221
],
[
0.3261302709579468,
0.9629361629486084,
0.8969986438751221
],
[
0.03706381842494011,
0.363194078207016,
0.8969986438751221
],
[
0.3261302709579468,
0.363194078207016,
0.8969986438751221
],
[
0.03706381842494011,
0.6738697290420532,
0.8969986438751221
],
[
0.6368058919906616,
0.9629361629486084,
0.8969986438751221
],
[
0.363194078207016,
0.3261302709579468,
0.10300134867429733
],
[
0.6738697290420532,
0.03706381842494011,
0.10300134867429733
],
[
0.9629361629486084,
0.6368058919906616,
0.10300134867429733
],
[
0.6738697290420532,
0.6368058919906616,
0.10300134867429733
],
[
0.9629361629486084,
0.3261302709579468,
0.10300134867429733
],
[
0.363194078207016,
0.03706381842494011,
0.10300134867429733
]
] |
{
"a": 16.367671966552734,
"b": 16.367671966552734,
"c": 15.833039283752441,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
La13Hg58
|
hard_negative
| false
| null | 0.0877
| 0.034389
| -0.331131
| false
| null | null |
mp-1205873
|
[
"Mg",
"Hg"
] |
[
12,
12,
80,
80,
80,
80,
80,
80
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.07396256178617477
],
[
0.3333333432674408,
0.6666666865348816,
0.9260374307632446
],
[
0.3333333432674408,
0.6666666865348816,
0.5739625692367554
],
[
0.6666666865348816,
0.3333333432674408,
0.42603743076324463
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.934128761291504,
"b": 4.934128761291504,
"c": 8.968390464782715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
MgHg3
|
hard_negative
| false
| null | 0
| 0.031561
| -0.067054
| true
|
[
"metallic"
] | null |
mp-1206035
|
[
"Rb",
"Sb"
] |
[
37,
37,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.10416900366544724
],
[
0.3333333432674408,
0.6666666865348816,
0.8958309888839722
],
[
0.3333333432674408,
0.6666666865348816,
0.6041690111160278
],
[
0.6666666865348816,
0.3333333432674408,
0.39583098888397217
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 5.716447830200195,
"b": 5.716447830200195,
"c": 9.963254928588867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbSb3
|
hard_negative
| false
| null | 0
| 0.669957
| 0.363131
| true
|
[
"metallic"
] | null |
mp-1206096
|
[
"K",
"Sb"
] |
[
19,
19,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.09855999797582626
],
[
0.3333333432674408,
0.6666666865348816,
0.9014400243759155
],
[
0.3333333432674408,
0.6666666865348816,
0.5985599756240845
],
[
0.6666666865348816,
0.3333333432674408,
0.40143999457359314
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 5.533077716827393,
"b": 5.533077716827393,
"c": 9.798872947692871,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
KSb3
|
hard_negative
| false
| null | 0
| 0.58132
| 0.287605
| true
|
[
"metallic"
] | null |
mp-1206160
|
[
"O",
"Yb"
] |
[
70,
70,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.17934216558933258,
0.8206578493118286,
0.25
],
[
0.8206578493118286,
0.17934216558933258,
0.75
],
[
0.17934216558933258,
0.35868433117866516,
0.25
],
[
0.8206578493118286,
0.6413156390190125,
0.75
],
[
0.6413156390190125,
0.8206578493118286,
0.25
],
[
0.35868433117866516,
0.17934216558933258,
0.75
]
] |
{
"a": 4.512172698974609,
"b": 4.512172698974609,
"c": 4.5826616287231445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
YbO3
|
hard_negative
| false
| null | 0
| 0.875939
| -1.656971
| true
|
[
"oxide",
"metallic"
] | null |
mp-1206291
|
[
"Rb",
"Bi"
] |
[
37,
37,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.09686899930238724
],
[
0.3333333432674408,
0.6666666865348816,
0.9031310081481934
],
[
0.3333333432674408,
0.6666666865348816,
0.5968689918518066
],
[
0.6666666865348816,
0.3333333432674408,
0.40313100814819336
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 5.818706512451172,
"b": 5.818706512451172,
"c": 10.325865745544434,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
RbBi3
|
hard_negative
| false
| null | 0
| 0.478307
| 0.235937
| true
|
[
"metallic"
] | null |
mp-1206308
|
[
"Si",
"Ir"
] |
[
14,
14,
77,
77,
77,
77
] | 6
| 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
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 4.194403648376465,
"b": 4.194403648376465,
"c": 5.50518798828125,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiIr2
|
hard_negative
| false
| null | 0
| 0.157124
| -0.359362
| true
|
[
"metallic"
] | null |
mp-1206724
|
[
"Li",
"As"
] |
[
3,
3,
33,
33,
33,
33,
33,
33
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.0718189999461174
],
[
0.3333333432674408,
0.6666666865348816,
0.928180992603302
],
[
0.3333333432674408,
0.6666666865348816,
0.571819007396698
],
[
0.6666666865348816,
0.3333333432674408,
0.428180992603302
],
[
0,
0,
0.75
],
[
0,
0,
0.25
]
] |
{
"a": 4.211242198944092,
"b": 4.211242198944092,
"c": 9.731571197509766,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LiAs3
|
hard_negative
| true
| 2
| 0
| 0.292111
| -0.001993
| true
|
[
"li",
"metallic"
] | null |
mp-1206927
|
[
"Se",
"Hf"
] |
[
72,
72,
72,
72,
34,
34
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.09402772784233093
],
[
0.6666666865348816,
0.3333333432674408,
0.9059722423553467
],
[
0.6666666865348816,
0.3333333432674408,
0.5940277576446533
],
[
0.3333333432674408,
0.6666666865348816,
0.40597227215766907
],
[
0,
0,
0.25
],
[
0,
0,
0.75
]
] |
{
"a": 3.4359395503997803,
"b": 3.4359395503997803,
"c": 12.187474250793457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf2Se
|
hard_negative
| false
| null | 0
| 0
| -0.93716
| true
|
[
"metallic"
] | null |
mp-1206932
|
[
"H",
"Np"
] |
[
93,
93,
93,
93,
93,
93,
1,
1
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.06470099836587906
],
[
0.3333333432674408,
0.6666666865348816,
0.9352989792823792
],
[
0.3333333432674408,
0.6666666865348816,
0.5647010207176208
],
[
0.6666666865348816,
0.3333333432674408,
0.43529900908470154
],
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.7455480098724365,
"b": 3.7455480098724365,
"c": 9.426589965820312,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Np3H
|
hard_negative
| false
| null | 0
| 0.437596
| 0.241399
| true
|
[
"metallic"
] | null |
mp-12070
|
[
"Cu",
"As"
] |
[
29,
29,
33,
33
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.829707622528076,
"b": 3.829707622528076,
"c": 4.96002721786499,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CuAs
|
hard_negative
| false
| null | 0
| 0.053188
| 0.053188
| true
|
[
"metallic"
] | null |
mp-1207123
|
[
"Nb",
"Sb"
] |
[
41,
41,
51,
51
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 3.5674755573272705,
"b": 3.5674755573272705,
"c": 7.7340521812438965,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
NbSb
|
hard_negative
| false
| null | 0
| 0.153292
| -0.195818
| true
|
[
"metallic"
] | null |
mp-1207221
|
[
"In",
"Sb"
] |
[
49,
49,
49,
49,
51,
51
] | 6
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 5.379904270172119,
"b": 5.379904270172119,
"c": 6.7225518226623535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
In2Sb
|
hard_negative
| false
| null | 0
| 0.088682
| -0.069999
| true
|
[
"metallic"
] | null |
mp-1208630
|
[
"C",
"Sr"
] |
[
38,
38,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
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SrC6
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mp-1209010
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Sc2Be17
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mp-12109
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ZrRe2
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InCu2
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mp-12120
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[
0.5,
0,
0
]
] |
{
"a": 7.476712226867676,
"b": 7.476712226867676,
"c": 21.766557693481445,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Hf2Be17
|
hard_negative
| false
| null | 0
| 0
| -0.2282
| true
|
[
"metallic"
] | null |
mp-1212970
|
[
"Fe",
"Ge"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32,
32,
32,
32,
32,
32
] | 22
| 2
|
[
[
0.3177020847797394,
0.1588510423898697,
0.75
],
[
0.682297945022583,
0.8411489725112915,
0.25
],
[
0.8411489725112915,
0.1588510423898697,
0.75
],
[
0.1588510423898697,
0.8411489725112915,
0.25
],
[
0.8411489725112915,
0.682297945022583,
0.75
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[
0.1588510423898697,
0.3177020847797394,
0.25
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[
0,
0,
0.5
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[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0
],
[
0.6203612089157104,
0.8101806044578552,
0.75
],
[
0.37963879108428955,
0.18981939554214478,
0.25
],
[
0.18981939554214478,
0.8101806044578552,
0.75
],
[
0.8101806044578552,
0.18981939554214478,
0.25
],
[
0.18981939554214478,
0.37963879108428955,
0.75
],
[
0.8101806044578552,
0.6203612089157104,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
]
] |
{
"a": 8.082883834838867,
"b": 8.082883834838867,
"c": 4.963717937469482,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Fe7Ge4
|
hard_negative
| false
| null | 0
| 0.064781
| -0.076205
| true
|
[
"metallic"
] | null |
mp-1214
|
[
"S",
"V"
] |
[
23,
23,
16,
16
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.1554436683654785,
"b": 3.1554436683654785,
"c": 6.455412864685059,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VS
|
hard_negative
| false
| null | 0
| 0.436653
| -0.796593
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1214417
|
[
"C",
"Ba"
] |
[
56,
56,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 14
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.33350101113319397,
0,
0
],
[
0.6664990186691284,
0,
0
],
[
0,
0.33350101113319397,
0
],
[
0.6664990186691284,
0,
0.5
],
[
0,
0.6664990186691284,
0
],
[
0.33350101113319397,
0,
0.5
],
[
0.6664990186691284,
0.6664990186691284,
0
],
[
0,
0.6664990186691284,
0.5
],
[
0.33350101113319397,
0.33350101113319397,
0
],
[
0,
0.33350101113319397,
0.5
],
[
0.33350101113319397,
0.33350101113319397,
0.5
],
[
0.6664990186691284,
0.6664990186691284,
0.5
]
] |
{
"a": 4.3164753913879395,
"b": 4.3164753913879395,
"c": 10.68383502960205,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
BaC6
|
hard_negative
| false
| null | 0
| 0
| -0.081763
| true
|
[
"metallic"
] | null |
mp-1215055
|
[
"Cd",
"Ce"
] |
[
58,
58,
58,
58,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48
] | 38
| 2
|
[
[
0,
0,
0.75
],
[
0,
0,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.1620439738035202,
0.3240879476070404,
0.504593551158905
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[
0.8379560112953186,
0.6759120225906372,
0.49540644884109497
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[
0.6759120225906372,
0.8379560112953186,
0.504593551158905
],
[
0.8379560112953186,
0.6759120225906372,
0.004593539983034134
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[
0.3240879476070404,
0.1620439738035202,
0.49540644884109497
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[
0.1620439738035202,
0.3240879476070404,
0.995406448841095
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[
0.1620439738035202,
0.8379560112953186,
0.504593551158905
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0.3240879476070404,
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0.004593539983034134
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[
0.8379560112953186,
0.1620439738035202,
0.49540644884109497
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[
0.6759120225906372,
0.8379560112953186,
0.995406448841095
],
[
0.8379560112953186,
0.1620439738035202,
0.004593539983034134
],
[
0.1620439738035202,
0.8379560112953186,
0.995406448841095
],
[
0.3333333432674408,
0.6666666865348816,
0.0985112190246582
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[
0.6666666865348816,
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0.9014887809753418
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0.9922780990600586,
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[
0.007721900008618832,
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0.6683273911476135,
0.6606054902076721,
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0.3316726088523865,
0.9922780990600586,
0.25
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[
0.3316726088523865,
0.3393945097923279,
0.25
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[
0.6683273911476135,
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0.75
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[
0.3393945097923279,
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0.6606054902076721,
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0.6606054902076721,
0.9922780990600586,
0.25
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0.3393945097923279,
0.3316726088523865,
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[
0.007721900008618832,
0.3393945097923279,
0.25
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[
0.9922780990600586,
0.6606054902076721,
0.75
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[
0.5,
0,
0.5
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[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0
]
] |
{
"a": 10.59485912322998,
"b": 10.59485912322998,
"c": 10.264015197753906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ce2Cd17
|
hard_negative
| false
| null | 0
| 0.045725
| -0.152187
| true
|
[
"metallic"
] | null |
mp-12174
|
[
"Ni",
"Hf"
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | 40
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.9538785815238953
],
[
0.6666666865348816,
0.3333333432674408,
0.4538785517215729
],
[
0.6666666865348816,
0.3333333432674408,
0.04612144082784653
],
[
0.3333333432674408,
0.6666666865348816,
0.5461214184761047
],
[
0.3333333432674408,
0.6666666865348816,
0.15104010701179504
],
[
0.6666666865348816,
0.3333333432674408,
0.6510401368141174
],
[
0.6666666865348816,
0.3333333432674408,
0.8489598631858826
],
[
0.3333333432674408,
0.6666666865348816,
0.34895989298820496
],
[
0,
0,
0.75
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[
0,
0,
0.25
],
[
0.8324114680290222,
0.16758854687213898,
0.35048797726631165
],
[
0.8324114680290222,
0.6648228764533997,
0.35048797726631165
],
[
0.33517709374427795,
0.16758854687213898,
0.35048797726631165
],
[
0.6648228764533997,
0.8324114680290222,
0.8504879474639893
],
[
0.16758854687213898,
0.33517709374427795,
0.6495120525360107
],
[
0.16758854687213898,
0.8324114680290222,
0.8504879474639893
],
[
0.16758854687213898,
0.33517709374427795,
0.8504879474639893
],
[
0.8324114680290222,
0.16758854687213898,
0.14951202273368835
],
[
0.33517709374427795,
0.16758854687213898,
0.14951202273368835
],
[
0.6648228764533997,
0.8324114680290222,
0.6495120525360107
],
[
0.5111806392669678,
0.022361259907484055,
0.25
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[
0.4888193607330322,
0.5111806392669678,
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[
0.022361259907484055,
0.5111806392669678,
0.75
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[
0.9776387214660645,
0.4888193607330322,
0.25
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[
0.5111806392669678,
0.4888193607330322,
0.25
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[
0.4888193607330322,
0.9776387214660645,
0.75
],
[
0.15577736496925354,
0.3115547299385071,
0.051225900650024414
],
[
0.8442226052284241,
0.15577736496925354,
0.5512259006500244
],
[
0.3115547299385071,
0.15577736496925354,
0.5512259006500244
],
[
0.6884452700614929,
0.8442226052284241,
0.051225900650024414
],
[
0.15577736496925354,
0.8442226052284241,
0.051225900650024414
],
[
0.8442226052284241,
0.6884452700614929,
0.9487740993499756
],
[
0.8442226052284241,
0.15577736496925354,
0.9487740993499756
],
[
0.8442226052284241,
0.6884452700614929,
0.5512259006500244
],
[
0.3115547299385071,
0.15577736496925354,
0.9487740993499756
],
[
0.6884452700614929,
0.8442226052284241,
0.4487740993499756
],
[
0.15577736496925354,
0.3115547299385071,
0.4487740993499756
],
[
0.15577736496925354,
0.8442226052284241,
0.4487740993499756
],
[
0.8324114680290222,
0.6648228764533997,
0.14951202273368835
],
[
0.16758854687213898,
0.8324114680290222,
0.6495120525360107
]
] |
{
"a": 5.220056056976318,
"b": 5.220056056976318,
"c": 21.191390991210938,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
HfNi3
|
hard_negative
| false
| null | 0
| 0
| -0.517618
| true
|
[
"metallic"
] | null |
mp-1219716
|
[
"Pr",
"Nd"
] |
[
59,
59,
60,
60
] | 4
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.75
]
] |
{
"a": 3.729630708694458,
"b": 3.729630708694458,
"c": 11.94548511505127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrNd
|
hard_negative
| false
| null | 0
| 0.005264
| 0.005264
| true
|
[
"metallic"
] | null |
mp-1222741
|
[
"Y",
"La"
] |
[
57,
57,
39,
39
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 3.7095625400543213,
"b": 3.7095625400543213,
"c": 11.910334587097168,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
LaY
|
hard_negative
| false
| null | 0
| 0.073484
| 0.073484
| true
|
[
"metallic"
] | null |
mp-1226552
|
[
"Ce",
"Sm"
] |
[
58,
58,
62,
62
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
]
] |
{
"a": 3.5125937461853027,
"b": 3.5125937461853027,
"c": 11.725679397583008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
CeSm
|
hard_negative
| false
| null | 0
| 0.112648
| 0.112648
| true
|
[
"metallic"
] | null |
mp-1238834
|
[
"C",
"V"
] |
[
23,
23,
6,
6
] | 4
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
]
] |
{
"a": 2.9260103702545166,
"b": 2.9260103702545166,
"c": 4.901325225830078,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
VC
|
hard_negative
| false
| null | 0
| 0.224512
| -0.357888
| true
|
[
"metallic"
] | null |
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