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-1220501
|
[
"C",
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| 160
|
Nb4C3
|
hard_negative
| false
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[
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mp-1221203
|
[
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| 160
|
Na3Tl4
|
hard_negative
| false
| null | 0
| 0.024783
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| true
|
[
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mp-1222489
|
[
"Li",
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{
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| 160
|
Li3Ga14
|
hard_negative
| true
| 9
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| 0.009588
| -0.181211
| true
|
[
"li",
"metallic"
] | null |
mp-1222752
|
[
"Y",
"La"
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[
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{
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}
| 160
|
LaY
|
hard_negative
| false
| null | 0
| 0.05973
| 0.05973
| true
|
[
"metallic"
] | null |
mp-1224319
|
[
"Ge",
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[
32,
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{
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| 160
|
GeAs3
|
hard_negative
| false
| null | 0
| 0.094589
| 0.047771
| true
|
[
"metallic"
] | null |
mp-1224383
|
[
"N",
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[
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{
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| 160
|
Hf3N2
|
hard_negative
| false
| null | 0
| 0.094392
| -1.589035
| true
|
[
"metallic"
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mp-1224391
|
[
"N",
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{
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| 160
|
Hf4N3
|
hard_negative
| false
| null | 0
| 0.043494
| -1.725376
| true
|
[
"metallic"
] | null |
mp-1225318
|
[
"Mn",
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{
"a": 13.078763961791992,
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"c": 15.975332260131836,
"alpha": 90,
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"gamma": 120
}
| 160
|
Mn3In
|
hard_negative
| false
| null | 0
| 0.221061
| 0.221061
| true
|
[
"metallic"
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mp-1225654
|
[
"Cl",
"Cu"
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[
29,
29,
29,
17,
17,
17
] | 6
| 2
|
[
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] |
{
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"b": 3.834317922592163,
"c": 9.205678939819336,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
CuCl
|
general_inorganic
| false
| null | 0.5569
| 0.004516
| -0.498003
| false
|
[
"halide"
] | null |
mp-1225769
|
[
"Cu",
"Ge"
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[
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29,
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29,
29,
29,
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] | 21
| 2
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0.219081848859787,
0.8909421563148499
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0.438163697719574,
0.219081848859787,
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0.3333333432674408,
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[
0.1174856647849083,
0.2349713295698166,
0.055697765201330185
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[
0.1174856647849083,
0.8825143575668335,
0.055697765201330185
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[
0.7650286555290222,
0.8825143575668335,
0.055697765201330185
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[
0.3333333432674408,
0.6666666865348816,
0.9955253005027771
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[
0.4475848078727722,
0.8951696157455444,
0.22427551448345184
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[
0.4475848078727722,
0.5524151921272278,
0.22427551448345184
],
[
0.10483036190271378,
0.5524151921272278,
0.22427551448345184
]
] |
{
"a": 14.225698471069336,
"b": 14.225698471069336,
"c": 17.376489639282227,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
Cd43Pd8
|
hard_negative
| false
| null | 0
| 0.003223
| -0.130108
| true
|
[
"metallic"
] | null |
mp-1227290
|
[
"Sb",
"Bi"
] |
[
83,
83,
83,
51,
51,
51
] | 6
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.898634135723114
],
[
0,
0,
0.231967493891716
],
[
0.6666666865348816,
0.3333333432674408,
0.5653008222579956
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[
0,
0,
0.7680311799049377
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[
0.6666666865348816,
0.3333333432674408,
0.10136449337005615
],
[
0.3333333432674408,
0.6666666865348816,
0.43469783663749695
]
] |
{
"a": 4.452591419219971,
"b": 4.452591419219971,
"c": 11.925448417663574,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
BiSb
|
general_inorganic
| false
| null | 0.1101
| 0
| -0.006925
| false
| null | null |
mp-1227319
|
[
"Sb",
"Bi"
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
83,
51,
51,
51
] | 12
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.21779648959636688
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[
0,
0,
0.11362780630588531
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[
0.3333333432674408,
0.6666666865348816,
0.28500622510910034
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[
0.3333333432674408,
0.6666666865348816,
0.5511298179626465
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[
0.6666666865348816,
0.3333333432674408,
0.4469611346721649
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[
0,
0,
0.6183395385742188
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[
0,
0,
0.8844631910324097
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[
0.3333333432674408,
0.6666666865348816,
0.7802944779396057
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[
0.6666666865348816,
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0.9516729116439819
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[
0.3333333432674408,
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0.05023280531167984
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[
0,
0,
0.38356614112854004
],
[
0.6666666865348816,
0.3333333432674408,
0.7168994545936584
]
] |
{
"a": 4.494309902191162,
"b": 4.494309902191162,
"c": 24.255599975585938,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
Bi3Sb
|
hard_negative
| false
| null | 0
| 0.006645
| 0.003182
| true
|
[
"metallic"
] | null |
mp-1227357
|
[
"Be",
"Cu"
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
29,
29,
29,
29,
29,
29,
29,
29,
29
] | 36
| 2
|
[
[
0.1674003154039383,
0.8325996994972229,
0.3960169851779938
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[
0.49956974387168884,
0.5004302263259888,
0.5617787837982178
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[
0.1674003154039383,
0.3348006308078766,
0.3960169851779938
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[
0.49956974387168884,
0.9991394877433777,
0.5617787837982178
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0.3333333432674408,
0.6666666865348816,
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0.6666666865348816,
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0.665199339389801,
0.8325996994972229,
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0.0008604900212958455,
0.5004302263259888,
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0.6666666865348816,
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0.8340669870376587,
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0.16623641550540924,
0.833763599395752,
0.895112156867981
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0.8340669870376587,
0.6681339740753174,
0.7293503284454346
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[
0.16623641550540924,
0.3324728310108185,
0.895112156867981
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[
0,
0,
0.8122819066047668
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[
0.3333333432674408,
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[
0.3318660259246826,
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0.6675271391868591,
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0.3333333432674408,
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0.5007336735725403,
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0.8329030871391296,
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0.5007336735725403,
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0.8329030871391296,
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[
0,
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0.9985327124595642,
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0.3341938257217407,
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[
0,
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0.12509189546108246
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[
0,
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[
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0.49772873520851135
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[
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[
0.6666666865348816,
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[
0.3333333432674408,
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[
0,
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0.0027857599779963493
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[
0.3333333432674408,
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] |
{
"a": 4.187199592590332,
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"c": 20.50973892211914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
Be3Cu
|
hard_negative
| false
| null | 0
| 0.000413
| -0.104868
| true
|
[
"metallic"
] | null |
mp-1228630
|
[
"B",
"P"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
15,
15,
15
] | 42
| 2
|
[
[
0.6660659909248352,
0.83303302526474,
0.02839300036430359
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[
0.1669670045375824,
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0.1669670045375824,
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0.5078193545341492,
0.015638666227459908,
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0.5446186661720276,
0.7723093628883362,
0.7831103205680847
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0.2276906669139862,
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0.2276906669139862,
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0.1253553330898285,
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0.43732231855392456,
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0.43732231855392456,
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0.8336336612701416,
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0.8336336612701416,
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0.6510279774665833,
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0.6390699744224548
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0.17448599636554718,
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0.17448599636554718,
0.34897199273109436,
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[
0.21128533780574799,
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0.8943573236465454,
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0.10398899763822556,
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[
0,
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0.4132629930973053
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[
0.9993993043899536,
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0.5003003478050232,
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0.5003003478050232,
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0.561024010181427,
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0.4586886763572693,
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0.7706556916236877,
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0.7706556916236877,
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[
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[
0,
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0.5810970067977905
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[
0.6666666865348816,
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] |
{
"a": 5.834812641143799,
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"c": 11.822978019714355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
B13P
|
hard_negative
| false
| null | 0
| 0.118848
| -0.044264
| true
|
[
"metallic"
] | null |
mp-1228640
|
[
"B",
"S"
] |
[
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
16,
16,
16
] | 39
| 2
|
[
[
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[
0.22529900074005127,
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0.22529900074005127,
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0.11433866620063782,
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0.4428306519985199,
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0.4428306519985199,
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[
0.6802326440811157,
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0.15988366305828094,
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0.15988366305828094,
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0.00983333308249712,
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0.4950833320617676,
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0.21606867015361786,
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0.8919656872749329,
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0.16175000369548798,
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0.4476720094680786,
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[
0.34316667914390564,
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0.828416645526886,
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[
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[
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[
0.6666666865348816,
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] |
{
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"c": 12.340143203735352,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
B12S
|
general_inorganic
| false
| null | 1.7964
| 0.07554
| -0.018665
| false
|
[
"sulfide"
] | null |
mp-1228795
|
[
"P",
"As"
] |
[
33,
33,
33,
15,
15,
15
] | 6
| 2
|
[
[
0,
0,
0.22747699916362762
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[
0.6666666865348816,
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0.3333333432674408,
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[
0,
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]
] |
{
"a": 3.6852643489837646,
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"c": 9.9788236618042,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
AsP
|
hard_negative
| false
| null | 0
| 0.083087
| 0.083087
| true
|
[
"metallic"
] | null |
mp-13456
|
[
"S",
"Zn"
] |
[
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30,
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30,
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16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 30
| 2
|
[
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[
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| 160
|
ZnS
|
general_inorganic
| false
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| 0.000805
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[
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mp-13870
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| 160
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TaSe2
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hard_negative
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[
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mp-1388847
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| 160
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CrO2
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general_inorganic
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[
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mp-1407373
|
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| 160
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NiO2
|
hard_negative
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[
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mp-1407587
|
[
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| 160
|
MnO2
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hard_negative
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[
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mp-1408285
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| 160
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TiO2
|
general_inorganic
| false
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[
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mp-1412582
|
[
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| 160
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VO2
|
hard_negative
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[
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mp-1434
|
[
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[
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| 160
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MoS2
|
general_inorganic
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[
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mp-1443203
|
[
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| 160
|
FeO2
|
hard_negative
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| true
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[
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mp-1547
|
[
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| 160
|
NiS
|
hard_negative
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| true
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[
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mp-15651
|
[
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| 160
|
NiSe
|
hard_negative
| false
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[
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mp-16226
|
[
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| 160
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TaS2
|
hard_negative
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[
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mp-18377
|
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[
0.6666666865348816,
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[
0,
0,
0.9752429723739624
]
] |
{
"a": 3.8593838214874268,
"b": 3.8593838214874268,
"c": 94.41226959228516,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
ZnS
|
general_inorganic
| false
| null | 2.0462
| 0.052285
| -0.910413
| false
|
[
"sulfide"
] | null |
mp-19907
|
[
"Se",
"In"
] |
[
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 15
| 2
|
[
[
0,
0,
0.2865700125694275
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0.6666666865348816,
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[
0.6666666865348816,
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[
0,
0,
0.9998739957809448
]
] |
{
"a": 4.16177225112915,
"b": 4.16177225112915,
"c": 29.131839752197266,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
In2Se3
|
hard_negative
| false
| null | 0
| 0.317433
| -0.369254
| true
|
[
"metallic"
] | null |
mp-19954
|
[
"Al",
"Cr"
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
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24,
24,
24,
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24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24
] | 78
| 2
|
[
[
0,
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0.8519693613052368,
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0.661786675453186,
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0.6238120198249817,
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0.23272733390331268,
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0.21696966886520386,
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[
0.927307665348053,
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[
0.927307665348053,
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[
0.10275866836309433,
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[
0.7819539904594421,
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0.7819539904594421,
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[
0.8993939757347107,
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0.8836363554000854,
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0.3333333432674408,
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[
0.47871801257133484,
0.7393590211868286,
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[
0.5939743518829346,
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[
0.5939743518829346,
0.18794867396354675,
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[
0.7694253325462341,
0.8847126960754395,
0.8968846797943115
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[
0.44862067699432373,
0.5513793230056763,
0.5635513067245483
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[
0.44862067699432373,
0.8972413539886475,
0.5635513067245483
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[
0.5660606622695923,
0.7830303311347961,
0.41800734400749207
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[
0.5503029823303223,
0.44969698786735535,
0.08467400074005127
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[
0.5503029823303223,
0.10060600191354752,
0.08467400074005127
]
] |
{
"a": 12.883968353271484,
"b": 12.883968353271484,
"c": 7.79137659072876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
Al8Cr5
|
hard_negative
| false
| null | 0
| 0.080617
| -0.047902
| true
|
[
"metallic"
] | null |
mp-22691
|
[
"Se",
"In"
] |
[
49,
49,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34
] | 12
| 2
|
[
[
0,
0,
0.11034651100635529
],
[
0,
0,
0.0018301300005987287
],
[
0.6666666865348816,
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0.4436798393726349
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0.3351634740829468
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[
0.3333333432674408,
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0.7770131826400757
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[
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[
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0.2863764762878418
],
[
0.6666666865348816,
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[
0,
0,
0.6197097897529602
],
[
0.3333333432674408,
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],
[
0.6666666865348816,
0.3333333432674408,
0.9530431628227234
],
[
0,
0,
0.8258115649223328
]
] |
{
"a": 4.046685218811035,
"b": 4.046685218811035,
"c": 25.825572967529297,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
InSe
|
general_inorganic
| false
| null | 0.6375
| 0.000425
| -0.676302
| false
| null | null |
mp-23162
|
[
"Cl",
"Zr"
] |
[
40,
40,
40,
17,
17,
17,
17,
17,
17
] | 9
| 2
|
[
[
0,
0,
0.0000721100004739128
],
[
0.6666666865348816,
0.3333333432674408,
0.33340543508529663
],
[
0.3333333432674408,
0.6666666865348816,
0.666738748550415
],
[
0.3333333432674408,
0.6666666865348816,
0.08578454703092575
],
[
0,
0,
0.2477090060710907
],
[
0,
0,
0.41911786794662476
],
[
0.6666666865348816,
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0.5810423493385315
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[
0.6666666865348816,
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0.7524512410163879
],
[
0.3333333432674408,
0.6666666865348816,
0.9143756628036499
]
] |
{
"a": 3.4048104286193848,
"b": 3.4048104286193848,
"c": 19.976781845092773,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
ZrCl2
|
general_inorganic
| false
| null | 1.0479
| 0
| -1.878606
| false
|
[
"halide"
] | null |
mp-27658
|
[
"Li",
"B"
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 27
| 2
|
[
[
0.04434666782617569,
0.5221733450889587,
0.23411133885383606
],
[
0.47782665491104126,
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0.23411133885383606
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[
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[
0.7110133171081543,
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0.5674446821212769
],
[
0.14449332654476166,
0.8555066585540771,
0.5674446821212769
],
[
0.14449332654476166,
0.2889866530895233,
0.5674446821212769
],
[
0,
0,
0.7870129942893982
],
[
0,
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0.3098810017108917
],
[
0.3776800036430359,
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0.8111600279808044,
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[
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[
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[
0.1362193375825882,
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{
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}
| 160
|
Li5B4
|
hard_negative
| true
| 15
| 0
| 0.653139
| 0.453416
| true
|
[
"li",
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mp-27945
|
[
"O",
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[
83,
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8
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| 2
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{
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| 160
|
BiO
|
hard_negative
| false
| null | 0
| 0.485484
| -0.882622
| true
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[
"oxide",
"metallic"
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mp-32750
|
[
"Cu",
"I"
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[
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{
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| 160
|
CuI
|
general_inorganic
| false
| null | 1.1643
| 0.00747
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| false
|
[
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mp-32899
|
[
"Li",
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{
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| 160
|
Li2S
|
electrolyte_relevant
| true
| 66
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| false
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[
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mp-33046
|
[
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| 160
|
TiN
|
hard_negative
| false
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| 0.074482
| -1.868186
| true
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[
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mp-35216
|
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[
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| 160
|
BiTe3
|
hard_negative
| false
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| 0.037764
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| true
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[
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mp-543011
|
[
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| 160
|
ZnS
|
general_inorganic
| false
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| 0.012631
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[
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mp-555410
|
[
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| 160
|
ZnS
|
general_inorganic
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[
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mp-556468
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{
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| 160
|
ZnS
|
general_inorganic
| false
| null | 2.0329
| 0.01159
| -0.951108
| false
|
[
"sulfide"
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mp-559374
|
[
"S",
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[
22,
22,
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16,
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16
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| 2
|
[
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{
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| 160
|
TiS3
|
hard_negative
| false
| null | 0
| 0.541798
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| true
|
[
"sulfide",
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mp-570572
|
[
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| 160
|
C3N4
|
general_inorganic
| false
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mp-570641
|
[
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| 160
|
SiC
|
general_inorganic
| false
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mp-570690
|
[
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{
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| 160
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SiC
|
general_inorganic
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mp-570804
|
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| 160
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Sm32O21
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mp-581258
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mp-624397
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{
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| 160
|
SiC
|
general_inorganic
| false
| null | 2.0034
| 0.031763
| -0.274183
| false
| null | null |
mp-627401
|
[
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| 160
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CdI2
|
general_inorganic
| false
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[
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mp-684606
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[
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{
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}
| 160
|
Cu27Se20
|
hard_negative
| false
| null | 0
| 0.054897
| -0.133802
| true
|
[
"metallic"
] | null |
mp-684964
|
[
"S",
"Cu"
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{
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| 160
|
Cu11S20
|
hard_negative
| false
| null | 0
| 0.28103
| 0.083892
| true
|
[
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mp-685056
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{
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| 160
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Cu9S16
|
hard_negative
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| 0.576964
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[
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mp-685189
|
[
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{
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}
| 160
|
Cu29Se19
|
hard_negative
| false
| null | 0
| 0.095057
| -0.092854
| true
|
[
"metallic"
] | null |
mp-755483
|
[
"O",
"Al"
] |
[
13,
13,
13,
13,
13,
13,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 15
| 2
|
[
[
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[
0,
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] |
{
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"gamma": 120
}
| 160
|
Al2O3
|
general_inorganic
| false
| null | 4.0029
| 0.103078
| -3.323472
| false
|
[
"oxide"
] | null |
mp-7581
|
[
"Se",
"Mo"
] |
[
42,
42,
42,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
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[
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] |
{
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"c": 20.57935905456543,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
MoSe2
|
general_inorganic
| false
| null | 1.362
| 0.000688
| -0.749249
| false
| null | null |
mp-7597
|
[
"Se",
"Nb"
] |
[
41,
41,
41,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0,
0,
0.3324984014034271
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0.6666666865348816,
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[
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[
0,
0,
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]
] |
{
"a": 3.499526262283325,
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"c": 20.12741470336914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 160
|
NbSe2
|
hard_negative
| false
| null | 0
| 0.000109
| -0.983334
| true
|
[
"metallic"
] | null |
mp-7834
|
[
"Se",
"Ta"
] |
[
73,
73,
73,
34,
34,
34,
34,
34,
34
] | 9
| 2
|
[
[
0,
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[
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[
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0.9177756309509277
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[
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] |
{
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"c": 20.217803955078125,
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}
| 160
|
TaSe2
|
hard_negative
| false
| null | 0
| 0.000764
| -0.93129
| true
|
[
"metallic"
] | null |
mp-966
|
[
"S",
"Nb"
] |
[
41,
41,
41,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0.6666666865348816,
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0.3333333432674408,
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[
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[
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[
0.6666666865348816,
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] |
{
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"gamma": 120
}
| 160
|
NbS2
|
hard_negative
| false
| null | 0
| 0.001809
| -1.346732
| true
|
[
"sulfide",
"metallic"
] | null |
mp-9813
|
[
"S",
"W"
] |
[
74,
74,
74,
16,
16,
16,
16,
16,
16
] | 9
| 2
|
[
[
0,
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[
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{
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}
| 160
|
WS2
|
general_inorganic
| false
| null | 1.6021
| 0.000884
| -0.882696
| false
|
[
"sulfide"
] | null |
mp-1172859
|
[
"O",
"P"
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[
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 84
| 2
|
[
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| 161
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P2O5
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general_inorganic
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mp-1975094
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| 161
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U3Sb4
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hard_negative
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mp-31135
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| 161
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mp-651723
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mp-669525
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}
| 161
|
Sb3Pd8
|
hard_negative
| false
| null | 0
| 0.154835
| -0.29297
| true
|
[
"metallic"
] | null |
mp-1079438
|
[
"N",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
7,
7,
7
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| 2
|
[
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0.3336383104324341,
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{
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}
| 162
|
Ta2N
|
hard_negative
| false
| null | 0
| 0
| -1.027915
| true
|
[
"metallic"
] | null |
mp-1079585
|
[
"N",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
7,
7,
7
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| 2
|
[
[
0,
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0.3341667950153351,
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0,
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{
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}
| 162
|
Nb2N
|
hard_negative
| false
| null | 0
| 0
| -0.982904
| true
|
[
"metallic"
] | null |
mp-1080316
|
[
"Se",
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[
58,
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58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 18
| 2
|
[
[
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[
0.5,
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[
0.5,
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] |
{
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"c": 5.809652805328369,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
CeSe2
|
hard_negative
| false
| null | 0
| 0.631997
| -1.307131
| true
|
[
"metallic"
] | null |
mp-1080866
|
[
"Se",
"Ce"
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[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
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34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36
| 2
|
[
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[
0.2575100362300873,
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] |
{
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}
| 162
|
CeSe2
|
general_inorganic
| false
| null | 0.8144
| 0.524993
| -1.414135
| false
| null | null |
mp-1182868
|
[
"O",
"Al"
] |
[
13,
13,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.3333333432674408,
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0
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0.6666666865348816,
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0.7813429832458496
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[
0,
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]
] |
{
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"c": 4.019635200500488,
"alpha": 90,
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"gamma": 120
}
| 162
|
AlO3
|
hard_negative
| false
| null | 0
| 0.654956
| -1.486639
| true
|
[
"oxide",
"metallic"
] | null |
mp-1215783
|
[
"Zr",
"Sn"
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
50
] | 17
| 2
|
[
[
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[
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[
0.38465049862861633,
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[
0,
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] |
{
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"alpha": 90,
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"gamma": 120
}
| 162
|
Zr10Sn7
|
hard_negative
| false
| null | 0
| 0.005831
| -0.643361
| true
|
[
"metallic"
] | null |
mp-1220831
|
[
"Ge",
"Nb"
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
32,
32,
32,
32,
32,
32,
32
] | 17
| 2
|
[
[
0,
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0.26416701078414917,
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[
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0.26416701078414917,
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[
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[
0.39060500264167786,
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[
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[
0.39060500264167786,
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[
0.6093950271606445,
0,
0.7445939779281616
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[
0,
0,
0.5
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] |
{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
Nb10Ge7
|
hard_negative
| false
| null | 0
| 0.00818
| -0.454577
| true
|
[
"metallic"
] | null |
mp-1221436
|
[
"Cl",
"Mo"
] |
[
42,
17,
17,
17,
17,
17,
17
] | 7
| 2
|
[
[
0,
0,
0.5
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[
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0.26628798246383667
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[
0.696392834186554,
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[
0,
0.30360713601112366,
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[
0.30360713601112366,
0,
0.7337120175361633
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[
0.696392834186554,
0.696392834186554,
0.7337120175361633
]
] |
{
"a": 6.173476219177246,
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"c": 5.665919303894043,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
MoCl6
|
general_inorganic
| false
| null | 1.0942
| 0
| -0.842982
| false
|
[
"halide"
] | null |
mp-1221517
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 15
| 2
|
[
[
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0.5
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0.6666666865348816,
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0
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[
0.3333333432674408,
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[
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[
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0.6786370277404785,
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[
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[
0.6786370277404785,
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[
0.3254089951515198,
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[
0.6745910048484802,
0.6745910048484802,
0.8788869976997375
],
[
0,
0.3254089951515198,
0.8788869976997375
]
] |
{
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"c": 12.234684944152832,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
MoCl4
|
hard_negative
| false
| null | 0
| 0.088513
| -0.919885
| true
|
[
"halide",
"metallic"
] | null |
mp-248
|
[
"N",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
7,
7,
7
] | 9
| 2
|
[
[
0,
0.6697444915771484,
0.747996985912323
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[
0.6697444915771484,
0,
0.747996985912323
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[
0.33025550842285156,
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[
0.6697444915771484,
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[
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0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
],
[
0,
0,
0
]
] |
{
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"c": 4.3205671310424805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
Fe2N
|
hard_negative
| false
| null | 0
| 0.060406
| -0.149362
| true
|
[
"metallic"
] | null |
mp-27819
|
[
"O",
"Ag"
] |
[
47,
47,
47,
47,
47,
47,
8,
8
] | 8
| 2
|
[
[
0.6888417601585388,
0.6888417601585388,
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{
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}
| 162
|
Ag3O
|
hard_negative
| false
| null | 0
| 0.020162
| -0.216564
| true
|
[
"oxide",
"metallic"
] | null |
mp-27908
|
[
"N",
"Fe"
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[
26,
26,
26,
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26,
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26,
26,
26,
26,
26,
7,
7,
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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[
0,
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{
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}
| 162
|
Fe12N5
|
hard_negative
| false
| null | 0
| 0.026315
| -0.158987
| true
|
[
"metallic"
] | null |
mp-33090
|
[
"N",
"V"
] |
[
23,
23,
23,
23,
23,
23,
7,
7,
7
] | 9
| 2
|
[
[
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{
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}
| 162
|
V2N
|
hard_negative
| false
| null | 0
| 0
| -1.082968
| true
|
[
"metallic"
] | null |
mp-548170
|
[
"O",
"U"
] |
[
92,
92,
92,
8,
8,
8,
8,
8,
8,
8,
8
] | 11
| 2
|
[
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{
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}
| 162
|
U3O8
|
hard_negative
| false
| null | 0
| 0.248358
| -3.461322
| true
|
[
"oxide",
"metallic"
] | null |
mp-556963
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
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0.5
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[
0.18510499596595764,
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0
]
] |
{
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"c": 4.447083950042725,
"alpha": 90,
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"gamma": 120
}
| 162
|
SiO2
|
general_inorganic
| false
| null | 5.4127
| 0.149605
| -3.123227
| false
|
[
"oxide",
"silicate"
] | null |
mp-557194
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 18
| 2
|
[
[
0,
0.6593319773674011,
0.33791300654411316
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0.6593319773674011,
0,
0.33791300654411316
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0.3406679928302765,
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0.6620870232582092
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0.66696697473526,
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0.1665164977312088,
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[
0,
0.5,
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[
0.5,
0,
0.5
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[
0.5,
0.5,
0
]
] |
{
"a": 8.784467697143555,
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"c": 4.298230171203613,
"alpha": 90,
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"gamma": 120
}
| 162
|
SiO2
|
hard_negative
| false
| null | 0
| 1.262009
| -2.010822
| true
|
[
"oxide",
"silicate",
"metallic"
] | null |
mp-567354
|
[
"Cl",
"Ti"
] |
[
22,
22,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
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[
0.3333333432674408,
0.6666666865348816,
0
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[
0.6430400013923645,
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0.7780709862709045
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[
0.3569599986076355,
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0,
0.22192899882793427
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[
0,
0.6430400013923645,
0.22192899882793427
]
] |
{
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"c": 6.350038051605225,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
TiCl3
|
hard_negative
| false
| null | 0
| 0.028368
| -1.778814
| true
|
[
"halide",
"metallic"
] | null |
mp-567397
|
[
"C",
"W"
] |
[
74,
74,
74,
74,
74,
74,
6,
6,
6
] | 9
| 2
|
[
[
0.6679739952087402,
0.6679739952087402,
0.2478960007429123
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[
0.33202600479125977,
0.33202600479125977,
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[
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0.33202600479125977,
0.2478960007429123
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[
0.33202600479125977,
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0.2478960007429123
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0.7521039843559265
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[
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0.5
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] |
{
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"c": 4.779411792755127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
W2C
|
hard_negative
| false
| null | 0
| 0.083284
| -0.019076
| true
|
[
"metallic"
] | null |
mp-569005
|
[
"Cl",
"Mo"
] |
[
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 30
| 2
|
[
[
0.8272579908370972,
0.6545159816741943,
0
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0.17274200916290283,
0.8272579908370972,
0
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0.17274200916290283,
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0.8272579908370972,
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[
0.6545159816741943,
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0.16683217883110046,
0.4804556369781494,
0.7603473663330078
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0.6701695322990417,
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0.8331677913665771,
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[
0.31362345814704895,
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0.6701695322990417,
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[
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[
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[
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[
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[
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0,
0.20622234046459198
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[
0,
0.32983043789863586,
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] |
{
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"c": 6.100142955780029,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
MoCl4
|
hard_negative
| false
| null | 0
| 0
| -1.008398
| true
|
[
"halide",
"metallic"
] | null |
mp-569157
|
[
"I",
"Bi"
] |
[
83,
83,
53,
53,
53,
53,
53,
53
] | 8
| 2
|
[
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0.6666666865348816,
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0.6584637761116028,
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[
0.6584637761116028,
0,
0.24882178008556366
],
[
0.3415362238883972,
0.3415362238883972,
0.24882178008556366
]
] |
{
"a": 7.664266109466553,
"b": 7.664266109466553,
"c": 7.24033784866333,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
BiI3
|
general_inorganic
| false
| null | 2.4854
| 0.002606
| -0.763781
| false
|
[
"halide"
] | null |
mp-569339
|
[
"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
|
[
[
0.31811049580574036,
0,
0.5547710061073303
],
[
0,
0,
0.6612470149993896
],
[
0,
0.6818894743919373,
0.4452289938926697
],
[
0,
0.31655749678611755,
0.23267599940299988
],
[
0.6834424734115601,
0.6834424734115601,
0.23267599940299988
],
[
0.6818894743919373,
0.6818894743919373,
0.5547710061073303
],
[
0,
0,
0.33875301480293274
],
[
0.2720254957675934,
0,
0.9085549712181091
],
[
0.31655749678611755,
0,
0.23267599940299988
],
[
0,
0.2720254957675934,
0.9085549712181091
],
[
0.6818894743919373,
0,
0.4452289938926697
],
[
0,
0.31811049580574036,
0.5547710061073303
],
[
0.31655749678611755,
0.31655749678611755,
0.7673239707946777
],
[
0.2720254957675934,
0.2720254957675934,
0.09144499897956848
],
[
0,
0.6834424734115601,
0.7673239707946777
],
[
0.6834424734115601,
0,
0.7673239707946777
],
[
0,
0.7279744744300842,
0.09144499897956848
],
[
0.7279744744300842,
0.7279744744300842,
0.9085549712181091
],
[
0.31811049580574036,
0.31811049580574036,
0.4452289938926697
],
[
0.7279744744300842,
0,
0.09144499897956848
],
[
0.3333333432674408,
0.6666666865348816,
0.3332270085811615
],
[
0.3333333432674408,
0.6666666865348816,
0.6667730212211609
],
[
0.6666666865348816,
0.3333333432674408,
0.6667730212211609
],
[
0.6666666865348816,
0.3333333432674408,
0.3332270085811615
],
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
]
] |
{
"a": 7.224798202514648,
"b": 7.224798202514648,
"c": 8.780264854431152,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
Cu10Sn3
|
hard_negative
| false
| null | 0
| 0.203657
| 0.203657
| true
|
[
"metallic"
] | null |
mp-569391
|
[
"Cl",
"Zr"
] |
[
40,
40,
17,
17,
17,
17,
17,
17
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0
],
[
0.3333333432674408,
0.6666666865348816,
0
],
[
0.6625199913978577,
0.6625199913978577,
0.22842100262641907
],
[
0.33748000860214233,
0.33748000860214233,
0.7715790271759033
],
[
0,
0.33748000860214233,
0.22842100262641907
],
[
0.33748000860214233,
0,
0.22842100262641907
],
[
0.6625199913978577,
0,
0.7715790271759033
],
[
0,
0.6625199913978577,
0.7715790271759033
]
] |
{
"a": 6.259467601776123,
"b": 6.259467601776123,
"c": 6.618216037750244,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
ZrCl3
|
hard_negative
| false
| null | 0
| 0.070235
| -1.889996
| true
|
[
"halide",
"metallic"
] | null |
mp-8780
|
[
"N",
"Cr"
] |
[
24,
24,
24,
24,
24,
24,
7,
7,
7
] | 9
| 2
|
[
[
0,
0.6739881634712219,
0.7471956610679626
],
[
0.6739881634712219,
0,
0.7471956610679626
],
[
0.32601186633110046,
0.32601186633110046,
0.7471956610679626
],
[
0.6739881634712219,
0.6739881634712219,
0.25280436873435974
],
[
0,
0.32601186633110046,
0.25280436873435974
],
[
0.32601186633110046,
0,
0.25280436873435974
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.5
],
[
0.3333333432674408,
0.6666666865348816,
0.5
]
] |
{
"a": 4.751369476318359,
"b": 4.751369476318359,
"c": 4.375837802886963,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
Cr2N
|
hard_negative
| false
| null | 0
| 0.244667
| -0.254791
| true
|
[
"metallic"
] | null |
mp-882
|
[
"O",
"Ti"
] |
[
22,
22,
22,
22,
22,
22,
8
] | 7
| 2
|
[
[
0.6688615083694458,
0.6688615083694458,
0.26073387265205383
],
[
0,
0.6688615083694458,
0.7392661571502686
],
[
0.6688615083694458,
0,
0.7392661571502686
],
[
0.3311384916305542,
0.3311384916305542,
0.7392661571502686
],
[
0,
0.3311384916305542,
0.26073387265205383
],
[
0.3311384916305542,
0,
0.26073387265205383
],
[
0,
0,
0
]
] |
{
"a": 5.104790687561035,
"b": 5.104790687561035,
"c": 4.730549335479736,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 162
|
Ti6O
|
hard_negative
| false
| null | 0
| 0.011734
| -0.904961
| true
|
[
"oxide",
"metallic"
] | null |
mp-1080373
|
[
"Se",
"Ce"
] |
[
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
58,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 36
| 2
|
[
[
0.29293468594551086,
0.9508271217346191,
0.4236026406288147
],
[
0.6578924059867859,
0.7070652842521667,
0.4236026406288147
],
[
0.04917287826538086,
0.3421075642108917,
0.4236026406288147
],
[
0.3421075642108917,
0.04917287826538086,
0.9236026406288147
],
[
0.7070652842521667,
0.6578924059867859,
0.9236026406288147
],
[
0.9508271217346191,
0.29293468594551086,
0.9236026406288147
],
[
0.7070652842521667,
0.04917287826538086,
0.5763973593711853
],
[
0.3421075642108917,
0.29293468594551086,
0.5763973593711853
],
[
0.9508271217346191,
0.6578924059867859,
0.5763973593711853
],
[
0.6578924059867859,
0.9508271217346191,
0.0763973668217659
],
[
0.29293468594551086,
0.3421075642108917,
0.0763973668217659
],
[
0.04917287826538086,
0.7070652842521667,
0.0763973668217659
],
[
0.3051878809928894,
0.1546212136745453,
0.3995888829231262
],
[
0.8494333624839783,
0.6948121190071106,
0.3995888829231262
],
[
0.8453787565231323,
0.15056665241718292,
0.3995888829231262
],
[
0.15056665241718292,
0.8453787565231323,
0.8995888829231262
],
[
0.6948121190071106,
0.8494333624839783,
0.8995888829231262
],
[
0.1546212136745453,
0.3051878809928894,
0.8995888829231262
],
[
0.6948121190071106,
0.8453787565231323,
0.6004111170768738
],
[
0.15056665241718292,
0.3051878809928894,
0.6004111170768738
],
[
0.1546212136745453,
0.8494333624839783,
0.6004111170768738
],
[
0.8494333624839783,
0.1546212136745453,
0.10041113197803497
],
[
0.3051878809928894,
0.15056665241718292,
0.10041113197803497
],
[
0.8453787565231323,
0.6948121190071106,
0.10041113197803497
],
[
0.20024165511131287,
0.40048331022262573,
0.25
],
[
0.20024165511131287,
0.7997583150863647,
0.25
],
[
0.5995166897773743,
0.7997583150863647,
0.25
],
[
0.7997583150863647,
0.5995166897773743,
0.75
],
[
0.7997583150863647,
0.20024165511131287,
0.75
],
[
0.40048331022262573,
0.20024165511131287,
0.75
],
[
0.5,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0
]
] |
{
"a": 13.673187255859375,
"b": 13.673187255859375,
"c": 11.7888765335083,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
CeSe2
|
general_inorganic
| false
| null | 0.7945
| 0.531028
| -1.4081
| false
| null | null |
mp-1189023
|
[
"Cr",
"Se"
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.6666666865348816,
0.3333333432674408,
0.013372790068387985
],
[
0.3333333432674408,
0.6666666865348816,
0.5133727788925171
],
[
0.3333333432674408,
0.6666666865348816,
0.9866272211074829
],
[
0.6666666865348816,
0.3333333432674408,
0.4866272211074829
],
[
0.6742876172065735,
0.6584586501121521,
0.6191810369491577
],
[
0.9841710329055786,
0.3257124125957489,
0.6191810369491577
],
[
0.3415413796901703,
0.015828970819711685,
0.6191810369491577
],
[
0.015828970819711685,
0.3415413796901703,
0.11918102204799652
],
[
0.3257124125957489,
0.9841710329055786,
0.11918102204799652
],
[
0.6584586501121521,
0.6742876172065735,
0.11918102204799652
],
[
0.3257124125957489,
0.3415413796901703,
0.3808189928531647
],
[
0.015828970819711685,
0.6742876172065735,
0.3808189928531647
],
[
0.6584586501121521,
0.9841710329055786,
0.3808189928531647
],
[
0.9841710329055786,
0.6584586501121521,
0.8808189630508423
],
[
0.6742876172065735,
0.015828970819711685,
0.8808189630508423
],
[
0.3415413796901703,
0.3257124125957489,
0.8808189630508423
]
] |
{
"a": 6.336421966552734,
"b": 6.336421966552734,
"c": 11.773232460021973,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Cr2Se3
|
hard_negative
| false
| null | 0
| 0.001268
| -0.80916
| true
|
[
"metallic"
] | null |
mp-1208273
|
[
"Ti",
"Se"
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.5054253935813904
],
[
0.3333333432674408,
0.6666666865348816,
0.494574636220932
],
[
0.6666666865348816,
0.3333333432674408,
0.9945746064186096
],
[
0.3333333432674408,
0.6666666865348816,
0.005425369832664728
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666865348816,
0.3333333432674408,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.25
],
[
0.6660517454147339,
0.9954639673233032,
0.6273443102836609
],
[
0.3339482843875885,
0.004536040127277374,
0.3726556897163391
],
[
0.004536040127277374,
0.6705877780914307,
0.6273443102836609
],
[
0.6660517454147339,
0.6705877780914307,
0.8726556897163391
],
[
0.9954639673233032,
0.32941222190856934,
0.3726556897163391
],
[
0.3339482843875885,
0.32941222190856934,
0.12734432518482208
],
[
0.32941222190856934,
0.3339482843875885,
0.6273443102836609
],
[
0.004536040127277374,
0.3339482843875885,
0.8726556897163391
],
[
0.6705877780914307,
0.6660517454147339,
0.3726556897163391
],
[
0.9954639673233032,
0.6660517454147339,
0.12734432518482208
],
[
0.32941222190856934,
0.9954639673233032,
0.8726556897163391
],
[
0.6705877780914307,
0.004536040127277374,
0.12734432518482208
]
] |
{
"a": 6.293343544006348,
"b": 6.293343544006348,
"c": 11.964592933654785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 163
|
Ti2Se3
|
hard_negative
| false
| null | 0
| 0.012456
| -1.453851
| true
|
[
"metallic"
] | null |
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