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-684674
|
[
"S",
"Cr"
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| 2
|
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0.9481379985809326,
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] |
{
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"gamma": 84.59603118896484
}
| 2
|
Cr5S8
|
hard_negative
| false
| null | 0
| 0.009286
| -0.969434
| true
|
[
"sulfide",
"metallic"
] | null |
mp-684692
|
[
"N",
"I"
] |
[
53,
53,
53,
53,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 16
| 2
|
[
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] |
{
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}
| 2
|
IN3
|
hard_negative
| false
| null | 0
| 0.910393
| 0.664479
| true
|
[
"halide",
"metallic"
] | null |
mp-684710
|
[
"S",
"Cu"
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[
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16,
16,
16
] | 28
| 2
|
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] |
{
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"alpha": 77.1416015625,
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"gamma": 73.2991943359375
}
| 2
|
Cu9S5
|
hard_negative
| false
| null | 0
| 0.04967
| -0.177553
| true
|
[
"sulfide",
"metallic"
] | null |
mp-684731
|
[
"S",
"Ti"
] |
[
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22,
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16,
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16,
16,
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16,
16,
16,
16,
16
] | 37
| 2
|
[
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] |
{
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"gamma": 82.47642517089844
}
| 2
|
Ti13S24
|
hard_negative
| false
| null | 0
| 0.00158
| -1.639208
| true
|
[
"sulfide",
"metallic"
] | null |
mp-684733
|
[
"O",
"Ti"
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[
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] | 42
| 2
|
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Ti10O11
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Co19Te34
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mp-684829
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Co27Se32
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mp-684869
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Te16Rh11
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mp-684959
|
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Sm5Se9
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mp-684963
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Fe3Se4
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mp-684997
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| 2
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Co17Se20
|
hard_negative
| false
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| 0.056337
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| true
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[
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mp-685149
|
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| 2
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| 2
|
K5Sb4
|
hard_negative
| false
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| true
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[
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mp-705417
|
[
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Fe11O12
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general_inorganic
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[
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mp-705424
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Fe17O18
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mp-705553
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Fe23O25
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Fe38O39
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mp-715333
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Fe7O8
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| 2
|
SnS
|
general_inorganic
| false
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| 0.085174
| -0.386907
| false
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[
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mp-729279
|
[
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[
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| 2
|
U3O10
|
hard_negative
| false
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| 0.178343
| -3.155976
| true
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[
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mp-729713
|
[
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| 2
|
V2O5
|
general_inorganic
| false
| null | 2.4605
| 0.039592
| -2.24943
| false
|
[
"oxide"
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mp-748
|
[
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| 2
|
Ti5O9
|
hard_negative
| false
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| 0.01078
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| true
|
[
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mp-753434
|
[
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| 2
|
Mn3F10
|
hard_negative
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[
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mp-753607
|
[
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| 2
|
Mn7F18
|
hard_negative
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| 0.04133
| -2.79627
| true
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[
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mp-756693
|
[
"O",
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| 2
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Fe13O15
|
hard_negative
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| 0.076544
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| true
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[
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mp-757058
|
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Mn2F7
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Fe9O10
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Fe10O11
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V6F13
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| 2
|
Nb2O5
|
general_inorganic
| false
| null | 2.2152
| 0.011877
| -3.022329
| false
|
[
"oxide"
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mp-766450
|
[
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|
Ni6O7
|
hard_negative
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| 0.056917
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| true
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[
"oxide",
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mp-766681
|
[
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| 2
|
Co15O28
|
general_inorganic
| false
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| 0.02397
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[
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mp-767469
|
[
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| 2
|
Ni9S10
|
hard_negative
| false
| null | 0
| 0.089023
| -0.54823
| true
|
[
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mp-778663
|
[
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| 2
|
Ti4O7
|
hard_negative
| false
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| 0.09386
| -3.322616
| true
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[
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mp-796077
|
[
"O",
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[
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[
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| 2
|
MnO2
|
hard_negative
| false
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| 1.491007
| -0.331521
| true
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[
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mp-796380
|
[
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{
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"alpha": 109.35814666748047,
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}
| 2
|
V2O3
|
hard_negative
| false
| null | 0
| 2.91387
| 0.379323
| true
|
[
"oxide",
"metallic"
] | null |
mp-849060
|
[
"S",
"V"
] |
[
23,
16,
16
] | 3
| 2
|
[
[
2.220446049250313e-16,
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0.5
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0.275653213262558,
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{
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"alpha": 88.1023941040039,
"beta": 96.59809875488281,
"gamma": 119.999755859375
}
| 2
|
VS2
|
hard_negative
| false
| null | 0
| 0.033767
| -1.167219
| true
|
[
"sulfide",
"metallic"
] | null |
mp-849511
|
[
"O",
"V"
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[
23,
23,
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23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 15
| 2
|
[
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{
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}
| 2
|
VO2
|
general_inorganic
| false
| null | 0.5491
| 0.063631
| -2.458838
| false
|
[
"oxide"
] | null |
mp-8825
|
[
"O",
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[
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8,
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8,
8,
8,
8,
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8,
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] | 68
| 2
|
[
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0.32326099276542664,
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{
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"alpha": 89.09660339355469,
"beta": 78.27549743652344,
"gamma": 89.5656967163086
}
| 2
|
Pr6O11
|
hard_negative
| false
| null | 0
| 0.06413
| -3.226402
| true
|
[
"oxide",
"metallic"
] | null |
mp-8886
|
[
"As",
"Tc"
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] | 20
| 2
|
[
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0.42417842149734497,
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0.1255807876586914,
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[
0.1911662071943283,
0.03325287997722626,
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] |
{
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"alpha": 101.69859313964844,
"beta": 95.51669311523438,
"gamma": 104.55957794189453
}
| 2
|
Tc2As3
|
hard_negative
| false
| null | 0
| 0
| -0.324703
| true
|
[
"metallic"
] | null |
mp-9122
|
[
"P",
"Ca"
] |
[
20,
20,
15,
15,
15,
15,
15,
15
] | 8
| 2
|
[
[
0.6774972081184387,
0.6399198174476624,
0.6440094709396362
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[
0.3225027918815613,
0.36008018255233765,
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0.6069929003715515
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[
0.8732649683952332,
0.1739743947982788,
0.3930070698261261
]
] |
{
"a": 5.592278957366943,
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"alpha": 69.69359588623047,
"beta": 79.748779296875,
"gamma": 75.02799987792969
}
| 2
|
CaP3
|
hard_negative
| false
| null | 0.0049
| 0
| -0.730911
| false
| null | null |
mp-971657
|
[
"N",
"Au"
] |
[
79,
79,
79,
79,
79,
79,
7,
7
] | 8
| 2
|
[
[
0.7287089824676514,
0.3434230089187622,
0.6303110122680664
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[
0.22606299817562103,
0.4414699971675873,
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[
0.26391398906707764,
0.8607119917869568,
0.6275420188903809
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[
0.27129098773002625,
0.6565769910812378,
0.3696889877319336
],
[
0.5,
0,
0
],
[
0,
0,
0
]
] |
{
"a": 2.7452731132507324,
"b": 5.561080455780029,
"c": 9.68543815612793,
"alpha": 76.2000961303711,
"beta": 85.32584381103516,
"gamma": 83.42570495605469
}
| 2
|
Au3N
|
hard_negative
| false
| null | 0
| 0.692981
| 0.692981
| true
|
[
"metallic"
] | null |
mp-9895
|
[
"P",
"Tc"
] |
[
43,
43,
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43,
43,
43,
43,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20
| 2
|
[
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0.07940713316202164,
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| 2
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Tc2P3
|
hard_negative
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mp-991772
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Pr7O12
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mp-1080291
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CrN2
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| 20
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La4Ge7
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CrO2
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| 20
|
Na2Tl
|
hard_negative
| false
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| -0.137885
| true
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[
"metallic"
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mp-31430
|
[
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| 20
|
Na2In
|
hard_negative
| false
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|
[
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mp-557118
|
[
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| 20
|
SiO2
|
general_inorganic
| false
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| 0.019075
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[
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mp-568328
|
[
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| 20
|
FeP4
|
general_inorganic
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mp-568347
|
[
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| 20
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NbSe2
|
hard_negative
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[
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mp-600049
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| 20
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SiO2
|
general_inorganic
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[
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mp-867190
|
[
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| 20
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Pr4Ge7
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hard_negative
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mp-1080771
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| 200
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NaCl7
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general_inorganic
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mp-1196981
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Sc57Ru13
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mp-1219936
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| 200
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mp-28905
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mp-30784
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{
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"alpha": 90,
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}
| 201
|
W3Br7
|
hard_negative
| false
| null | 0
| 0.040969
| -0.822904
| true
|
[
"halide",
"metallic"
] | null |
mp-1001011
|
[
"O",
"Ta"
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[
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73,
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73,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
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{
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"alpha": 90,
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}
| 204
|
TaO3
|
hard_negative
| false
| null | 0
| 0.149492
| -2.778751
| true
|
[
"oxide",
"metallic"
] | null |
mp-1021498
|
[
"P",
"Pd"
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[
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15,
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46,
46,
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46,
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| 2
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[
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[
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[
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{
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"alpha": 90,
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}
| 204
|
P3Pd
|
hard_negative
| false
| null | 0
| 0.058845
| -0.26234
| true
|
[
"metallic"
] | null |
mp-1021512
|
[
"O",
"Lu"
] |
[
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8,
8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
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{
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}
| 204
|
LuO3
|
general_inorganic
| false
| null | 1.4363
| 0.644583
| -1.932781
| false
|
[
"oxide"
] | null |
mp-1104165
|
[
"Al",
"Mn"
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[
25,
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13,
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13,
13,
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13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] | 26
| 2
|
[
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{
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}
| 204
|
MnAl12
|
hard_negative
| false
| null | 0
| 0
| -0.098836
| true
|
[
"metallic"
] | null |
mp-1106023
|
[
"Ni",
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[
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51,
51,
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51,
51,
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51,
51,
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51,
51,
51,
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] | 32
| 2
|
[
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] |
{
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}
| 204
|
NiSb3
|
hard_negative
| false
| null | 0
| 0.015611
| -0.125699
| true
|
[
"metallic"
] | null |
mp-11227
|
[
"Al",
"W"
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[
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13,
13,
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13,
13,
13,
13,
13,
13,
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74,
74
] | 26
| 2
|
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| 204
|
Al12W
|
hard_negative
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[
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mp-1179774
|
[
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| 204
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Rb3Pd
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hard_negative
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mp-1179977
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NbO3
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GaO3
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{
"a": 11.277239799499512,
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 204
|
Be17Os3
|
hard_negative
| false
| null | 0
| 0
| -0.272509
| true
|
[
"metallic"
] | null |
mp-1211954
|
[
"N",
"Ir"
] |
[
77,
77,
77,
77,
77,
77,
77,
77,
7,
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7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 2
|
[
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[
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 204
|
IrN3
|
hard_negative
| false
| null | 0
| 0.080325
| 0.080325
| true
|
[
"metallic"
] | null |
mp-1237229
|
[
"O",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
75,
75,
8,
8,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
|
[
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 90
}
| 204
|
ReO3
|
hard_negative
| false
| null | 0
| 0.005714
| -2.128775
| true
|
[
"oxide",
"metallic"
] | null |
mp-1239
|
[
"Sb",
"Ir"
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
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51,
51,
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51,
51,
51,
51,
51,
51,
51,
77,
77,
77,
77,
77,
77,
77,
77
] | 32
| 2
|
[
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0.6602232456207275,
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0.15365266799926758
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[
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] |
{
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"c": 9.326913833618164,
"alpha": 90,
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"gamma": 90
}
| 204
|
Sb3Ir
|
hard_negative
| false
| null | 0.0537
| 0
| -0.415732
| false
| null | null |
mp-1317
|
[
"Co",
"Sb"
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
51,
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51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] | 32
| 2
|
[
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[
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[
0.666147768497467,
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] |
{
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"c": 9.053190231323242,
"alpha": 90,
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"gamma": 90
}
| 204
|
CoSb3
|
general_inorganic
| false
| null | 0.1633
| 0
| -0.147884
| false
| null | null |
mp-1357
|
[
"P",
"Rh"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
15,
15,
15,
15,
15,
45,
45,
45,
45,
45,
45,
45,
45
] | 32
| 2
|
[
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0
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[
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[
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] |
{
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"alpha": 90,
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}
| 204
|
P3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.652406
| true
|
[
"metallic"
] | null |
mp-13853
|
[
"P",
"Ir"
] |
[
15,
15,
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15,
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15,
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15,
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15,
15,
15,
15,
15,
15,
15,
77,
77,
77,
77,
77,
77,
77,
77
] | 32
| 2
|
[
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[
0.36116400361061096,
0.14545421302318573,
0.5
],
[
0,
0.13883599638938904,
0.35454580187797546
],
[
0.36116400361061096,
0.8545457720756531,
0.5
],
[
0.5,
0.36116400361061096,
0.8545457720756531
],
[
0,
0.13883599638938904,
0.6454542279243469
],
[
0.14545421302318573,
0.5,
0.6388360261917114
],
[
0.8545457720756531,
0.5,
0.6388360261917114
],
[
0.6454542279243469,
0,
0.8611639738082886
],
[
0.6388360261917114,
0.8545457720756531,
0.5
],
[
0.35454580187797546,
0,
0.8611639738082886
],
[
0.6388360261917114,
0.14545421302318573,
0.5
],
[
0,
0.8611639738082886,
0.6454542279243469
],
[
0.8611639738082886,
0.6454542279243469,
0
],
[
0.5,
0.6388360261917114,
0.8545457720756531
],
[
0.8611639738082886,
0.35454580187797546,
0
],
[
0,
0.8611639738082886,
0.35454580187797546
],
[
0.5,
0.6388360261917114,
0.14545421302318573
],
[
0.75,
0.25,
0.25
],
[
0.25,
0.25,
0.25
],
[
0.25,
0.75,
0.25
],
[
0.25,
0.25,
0.75
],
[
0.25,
0.75,
0.75
],
[
0.75,
0.75,
0.75
],
[
0.75,
0.25,
0.75
],
[
0.75,
0.75,
0.25
]
] |
{
"a": 8.04367446899414,
"b": 8.04367446899414,
"c": 8.04367446899414,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 204
|
P3Ir
|
hard_negative
| false
| null | 0.0849
| 0
| -0.733285
| false
| null | null |
mp-1648
|
[
"Al",
"Re"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75
] | 26
| 2
|
[
[
0.6875463724136353,
0.8080389499664307,
0.5
],
[
0.8080389499664307,
0.5,
0.31245362758636475
],
[
0.5,
0.6875463724136353,
0.19196103513240814
],
[
0.19196103513240814,
0.5,
0.31245362758636475
],
[
0,
0.8124536275863647,
0.30803894996643066
],
[
0.6919610500335693,
0,
0.18754635751247406
],
[
0,
0.8124536275863647,
0.6919610500335693
],
[
0.5,
0.6875463724136353,
0.8080389499664307
],
[
0.30803894996643066,
0,
0.18754635751247406
],
[
0.8124536275863647,
0.30803894996643066,
0
],
[
0.6875463724136353,
0.19196103513240814,
0.5
],
[
0.8124536275863647,
0.6919610500335693,
0
],
[
0.18754635751247406,
0.30803894996643066,
0
],
[
0.30803894996643066,
0,
0.8124536275863647
],
[
0,
0.18754635751247406,
0.6919610500335693
],
[
0.6919610500335693,
0,
0.8124536275863647
],
[
0.5,
0.31245362758636475,
0.8080389499664307
],
[
0.19196103513240814,
0.5,
0.6875463724136353
],
[
0.5,
0.31245362758636475,
0.19196103513240814
],
[
0,
0.18754635751247406,
0.30803894996643066
],
[
0.8080389499664307,
0.5,
0.6875463724136353
],
[
0.31245362758636475,
0.8080389499664307,
0.5
],
[
0.18754635751247406,
0.6919610500335693,
0
],
[
0.31245362758636475,
0.19196103513240814,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] |
{
"a": 7.477729797363281,
"b": 7.477729797363281,
"c": 7.477729797363281,
"alpha": 90,
"beta": 90,
"gamma": 90
}
| 204
|
Al12Re
|
hard_negative
| false
| null | 0
| 0
| -0.151873
| true
|
[
"metallic"
] | null |
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