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-1443442
|
[
"F",
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[
23,
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9,
9,
9,
9,
9,
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9,
9
] | 24
| 2
|
[
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{
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"alpha": 90,
"beta": 115.25101470947266,
"gamma": 90
}
| 15
|
VF5
|
general_inorganic
| false
| null | 2.5453
| 0.065366
| -2.77566
| false
|
[
"halide"
] | null |
mp-1575
|
[
"C",
"Ca"
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[
20,
20,
20,
20,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
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[
0.2801889479160309,
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] |
{
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"alpha": 90,
"beta": 107.31743621826172,
"gamma": 90
}
| 15
|
CaC2
|
general_inorganic
| false
| null | 2.0383
| 0
| -0.13803
| false
| null | null |
mp-16713
|
[
"B",
"Pr"
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[
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59,
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59,
59,
59,
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5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] | 56
| 2
|
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0.6605376601219177,
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{
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"alpha": 90,
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}
| 15
|
Pr2B5
|
hard_negative
| false
| null | 0
| 0
| -0.546931
| true
|
[
"metallic"
] | null |
mp-1705
|
[
"O",
"Sb"
] |
[
51,
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8,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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] |
{
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"alpha": 90,
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}
| 15
|
Sb2O5
|
general_inorganic
| false
| null | 0.5057
| 0
| -1.748034
| false
|
[
"oxide"
] | null |
mp-1780502
|
[
"O",
"V"
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[
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8,
8,
8,
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8,
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8,
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8,
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] | 24
| 2
|
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{
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}
| 15
|
VO2
|
general_inorganic
| false
| null | 1.1092
| 0.204572
| -2.317896
| false
|
[
"oxide"
] | null |
mp-1819
|
[
"O",
"Sb"
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[
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] | 24
| 2
|
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mp-2019077
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mp-22749
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| 15
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IF5
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general_inorganic
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mp-2617
|
[
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B2Pd5
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[
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mp-27148
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| 15
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BeP2
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general_inorganic
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mp-27436
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| 15
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PaCl5
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mp-2746678
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{
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"c": 7.007687568664551,
"alpha": 90,
"beta": 109.92086791992188,
"gamma": 90
}
| 15
|
GeBr2
|
general_inorganic
| false
| null | 2.8296
| 0.010964
| -0.573871
| false
|
[
"halide"
] | null |
mp-27467
|
[
"S",
"Ta"
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
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73,
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73,
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73,
73,
73,
73,
73,
73,
73,
73,
16,
16,
16,
16,
16,
16,
16,
16
] | 56
| 2
|
[
[
0.16079458594322205,
0.8407441973686218,
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0.06315093487501144,
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0.43684905767440796,
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0.9635472893714905,
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0.03645274043083191,
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0.28890934586524963,
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0.21109063923358917,
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0.2521633505821228,
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0.6607945561408997,
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0.8392054438591003,
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0.5364527106285095,
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[
0.4635472595691681,
0.6471643447875977,
0.3257114887237549
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[
0.788909375667572,
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0.711090624332428,
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0.21109063923358917,
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0.28890934586524963,
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0.39384955167770386,
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0.6061504483222961,
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0.39384955167770386,
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0.2521633505821228,
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0.8912377953529358,
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0.10876218229532242,
0.5863350629806519,
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[
0.6087622046470642,
0.9136649370193481,
0.45644423365592957
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[
0.3912378251552582,
0.9136649370193481,
0.04355577006936073
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[
0.3912378251552582,
0.08633503317832947,
0.5435557961463928
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[
0.6087622046470642,
0.08633503317832947,
0.9564442038536072
]
] |
{
"a": 14.213543891906738,
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"c": 14.840079307556152,
"alpha": 90,
"beta": 118.06881713867188,
"gamma": 90
}
| 15
|
Ta6S
|
hard_negative
| false
| null | 0
| 0.011476
| -0.328783
| true
|
[
"sulfide",
"metallic"
] | null |
mp-2752817
|
[
"Cl",
"Np"
] |
[
93,
93,
93,
93,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 20
| 2
|
[
[
0,
0.3784416615962982,
0.75
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0,
0.6215583682060242,
0.25
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[
0.5,
0.8784416317939758,
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[
0.5,
0.12155833840370178,
0.25
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0.5837626457214355,
0.2847554385662079,
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0.9162373542785645,
0.2152445763349533,
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0.23044593632221222,
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0.06942018866539001
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0.23044593632221222,
0.470231831073761,
0.5694202184677124
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0.769554078578949,
0.470231831073761,
0.9305797815322876
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0.769554078578949,
0.529768168926239,
0.43057981133461
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0.08376263827085495,
0.7847554087638855,
0.5541219711303711
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0.5837626457214355,
0.7152445912361145,
0.05412197858095169
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[
0.9162373542785645,
0.7847554087638855,
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[
0.41623735427856445,
0.7152445912361145,
0.4458780288696289
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[
0.730445921421051,
0.029768170788884163,
0.06942018866539001
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[
0.730445921421051,
0.970231831073761,
0.5694202184677124
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[
0.2695540487766266,
0.970231831073761,
0.9305797815322876
],
[
0.2695540487766266,
0.029768170788884163,
0.43057981133461
]
] |
{
"a": 7.598634243011475,
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"c": 6.977524757385254,
"alpha": 90,
"beta": 122.81288146972656,
"gamma": 90
}
| 15
|
NpCl4
|
general_inorganic
| false
| null | 1.1679
| 0
| -2.054876
| false
|
[
"halide"
] | null |
mp-2767639
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0,
0.27679163217544556,
0.75
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[
0.25,
0.25,
0.5
],
[
0.5,
0.22320835292339325,
0.25
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[
0.25,
0.75,
0
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[
0.5,
0.7767916321754456,
0.75
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[
0.75,
0.75,
0.5
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[
0,
0.7232083678245544,
0.25
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[
0.75,
0.25,
0
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[
0.3748404383659363,
0.27282875776290894,
0.8845271468162537
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0.3748404383659363,
0.7271712422370911,
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0.12515956163406372,
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0.6154728531837463
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0.12515956163406372,
0.22717124223709106,
0.11547286063432693
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[
0.8748404383659363,
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0.8748404383659363,
0.22717124223709106,
0.38452714681625366
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[
0.6251595616340637,
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0.6154728531837463
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[
0.6251595616340637,
0.7271712422370911,
0.11547286063432693
]
] |
{
"a": 9.856489181518555,
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"c": 5.28224515914917,
"alpha": 90,
"beta": 100.26374053955078,
"gamma": 90
}
| 15
|
FeO
|
hard_negative
| false
| null | 0
| 0.10932
| -1.25146
| true
|
[
"oxide",
"metallic"
] | null |
mp-27857
|
[
"Br",
"Pd"
] |
[
46,
46,
46,
46,
35,
35,
35,
35,
35,
35,
35,
35
] | 12
| 2
|
[
[
0.5,
0,
0.5
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
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[
0,
0.5,
0
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[
0.6287463903427124,
0.16880418360233307,
0.8010650873184204
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[
0.3712536096572876,
0.16880418360233307,
0.6989349126815796
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[
0.3712536096572876,
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[
0.6287463903427124,
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0.3010650873184204
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[
0.1287464052438736,
0.6688041687011719,
0.8010650873184204
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[
0.8712536096572876,
0.6688041687011719,
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[
0.8712536096572876,
0.33119580149650574,
0.1989349126815796
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[
0.1287464052438736,
0.33119580149650574,
0.3010650873184204
]
] |
{
"a": 13.251791954040527,
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"c": 6.599629878997803,
"alpha": 90,
"beta": 101.33399200439453,
"gamma": 90
}
| 15
|
PdBr2
|
general_inorganic
| false
| null | 0.9792
| 0
| -0.694771
| false
|
[
"halide"
] | null |
mp-2794
|
[
"C",
"Fe"
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
6,
6,
6,
6,
6,
6,
6,
6
] | 28
| 2
|
[
[
0.901605486869812,
0.9166275262832642,
0.5830060243606567
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[
0.598394513130188,
0.4166274964809418,
0.9169939756393433
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[
0.7143129706382751,
0.08189000189304352,
0.3106119930744171
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0.7856870293617249,
0.5818899869918823,
0.18938800692558289
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[
0.7856870293617249,
0.4181100130081177,
0.6893879771232605
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0.7143129706382751,
0.9181100130081177,
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0.901605486869812,
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0.08300600200891495
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0.401605486869812,
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0.28568699955940247,
0.08189000189304352,
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0.28568699955940247,
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0.6130574941635132,
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0.11305750161409378,
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0.3869425058364868,
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[
0.3869425058364868,
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0.42128899693489075
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[
0.11305750161409378,
0.31446748971939087,
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]
] |
{
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"alpha": 90,
"beta": 97.57481384277344,
"gamma": 90
}
| 15
|
Fe5C2
|
hard_negative
| false
| null | 0
| 0.059859
| 0.059859
| true
|
[
"metallic"
] | null |
mp-28256
|
[
"V",
"Se"
] |
[
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23,
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34,
34,
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34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
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] | 44
| 2
|
[
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0.6322419047355652,
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| 15
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V2Se9
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general_inorganic
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mp-28266
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P2Pd
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mp-28268
|
[
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PtI3
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mp-2843
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SnF2
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mp-287
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| 15
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UF4
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mp-28878
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| 15
|
RbTe6
|
hard_negative
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[
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mp-29711
|
[
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| 15
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Tl2Te3
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general_inorganic
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mp-30367
|
[
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| 15
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Ca5Au2
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hard_negative
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[
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mp-30523
|
[
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| 15
|
Ta3As
|
hard_negative
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[
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mp-30622
|
[
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| 15
|
Dy5Ru2
|
hard_negative
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[
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mp-30826
|
[
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| 15
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ThF4
|
general_inorganic
| false
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|
[
"halide"
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mp-31050
|
[
"O",
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{
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| 15
|
Cl2O7
|
general_inorganic
| false
| null | 3.6753
| 0
| -0.302586
| false
|
[
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mp-3216704
|
[
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| 15
|
Yb2S3
|
general_inorganic
| false
| null | 2.5394
| 0
| -2.331693
| false
|
[
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mp-32566
|
[
"O",
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[
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| 2
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| 15
|
Si3O
|
general_inorganic
| false
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| 0.450911
| -0.776401
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[
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mp-32570
|
[
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| 15
|
Al2O3
|
general_inorganic
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[
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mp-32654
|
[
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| 15
|
Sc2Te3
|
hard_negative
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[
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mp-34688
|
[
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| 15
|
TiO2
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general_inorganic
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[
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mp-504787
|
[
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| 15
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NpF4
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hard_negative
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[
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mp-540675
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[
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SeCl4
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general_inorganic
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mp-540783
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OsO4
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mp-541013
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TiI4
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general_inorganic
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mp-541155
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CeF4
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mp-542794
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| 15
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Fe7S8
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hard_negative
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mp-542844
|
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| 15
|
V2O5
|
general_inorganic
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[
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mp-542846
|
[
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| 15
|
AsS
|
general_inorganic
| false
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mp-547094
|
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| 15
|
RuO4
|
general_inorganic
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[
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mp-554714
|
[
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{
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| 15
|
Np2O5
|
hard_negative
| false
| null | 0
| 0
| -3.44852
| true
|
[
"oxide",
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mp-554855
|
[
"F",
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{
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}
| 15
|
CrF4
|
general_inorganic
| false
| null | 1.5712
| 0
| -2.60675
| false
|
[
"halide"
] | null |
mp-556560
|
[
"F",
"Mn"
] |
[
25,
25,
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25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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] | 16
| 2
|
[
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] |
{
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}
| 15
|
MnF3
|
general_inorganic
| false
| null | 0.4936
| 0
| -2.764831
| false
|
[
"halide"
] | null |
mp-556754
|
[
"O",
"Ti"
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[
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] | 32
| 2
|
[
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[
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] |
{
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}
| 15
|
Ti3O5
|
hard_negative
| false
| null | 0
| 0.001519
| -3.380615
| true
|
[
"oxide",
"metallic"
] | null |
mp-557837
|
[
"O",
"Si"
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[
14,
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8,
8,
8,
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8,
8,
8,
8,
8,
8,
8,
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] | 24
| 2
|
[
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[
0.75,
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[
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] |
{
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"alpha": 90,
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}
| 15
|
SiO2
|
general_inorganic
| false
| null | 5.6449
| 0.008338
| -3.264493
| false
|
[
"oxide",
"silicate"
] | null |
mp-557993
|
[
"O",
"Bi"
] |
[
83,
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83,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
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] | 24
| 2
|
[
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mp-558380
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| 15
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mp-562065
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mp-567415
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| 15
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mp-567907
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| 15
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P3N5
|
general_inorganic
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mp-567963
|
[
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| 15
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Lu5Ir2
|
hard_negative
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[
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mp-568394
|
[
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| 15
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MoCl3
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general_inorganic
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[
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mp-568546
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| 15
|
In5Br7
|
general_inorganic
| false
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| 0.005122
| -1.041482
| false
|
[
"halide"
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mp-569032
|
[
"Pr",
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| 15
|
PrAu6
|
hard_negative
| false
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| 0.002867
| -0.413725
| true
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[
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mp-569059
|
[
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| 15
|
HfI4
|
general_inorganic
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| 0
| -1.216609
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[
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mp-569404
|
[
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| 15
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Ni4B3
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hard_negative
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[
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mp-569561
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| 15
|
TeCl4
|
general_inorganic
| false
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| 0
| -0.639768
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[
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mp-570355
|
[
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| 15
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PbCl4
|
general_inorganic
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[
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mp-570553
|
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| 15
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FeP4
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general_inorganic
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mp-570651
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| 15
|
TiCl3
|
hard_negative
| false
| null | 0.0193
| 0.000306
| -1.806876
| false
|
[
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mp-573812
|
[
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| 2
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{
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}
| 15
|
Cs3As11
|
general_inorganic
| false
| null | 1.4052
| 0
| -0.282396
| false
| null | null |
mp-574424
|
[
"N",
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[
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] | 32
| 2
|
[
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] |
{
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}
| 15
|
SeN
|
general_inorganic
| false
| null | 1.9567
| 0.634771
| 0.634771
| false
| null | null |
mp-574498
|
[
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[
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83,
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] | 20
| 2
|
[
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{
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}
| 15
|
Cs3Bi2
|
hard_negative
| false
| null | 0
| 0.001426
| -0.49137
| true
|
[
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Tl2Te
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general_inorganic
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mp-604
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Nb2O5
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| 15
|
SiO2
|
general_inorganic
| false
| null | 5.8759
| 0.011859
| -3.260972
| false
|
[
"oxide",
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mp-672286
|
[
"Ga",
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| 2
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| 15
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Eu3Ga2
|
hard_negative
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| 0
| -0.473045
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[
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mp-672351
|
[
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| 15
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Sm6Br13
|
hard_negative
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| 0.177472
| -1.917119
| true
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[
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mp-680422
|
[
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{
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| 15
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CBr4
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| false
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[
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mp-680760
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[
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K2O
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{
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}
| 15
|
HI
|
general_inorganic
| false
| null | 4.0739
| 0.004366
| -0.175657
| false
|
[
"halide"
] | null |
mp-704645
|
[
"O",
"Cu"
] |
[
29,
29,
29,
29,
8,
8,
8,
8
] | 8
| 2
|
[
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0.75,
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0.5
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[
0.75,
0.75,
0
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[
0.25,
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[
0,
0.5138720273971558,
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[
0,
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{
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"alpha": 90,
"beta": 92.5025634765625,
"gamma": 90
}
| 15
|
CuO
|
hard_negative
| false
| null | 0
| 0.000265
| -0.94253
| true
|
[
"oxide",
"metallic"
] | null |
mp-7224
|
[
"C",
"Th"
] |
[
90,
90,
90,
90,
6,
6,
6,
6,
6,
6,
6,
6
] | 12
| 2
|
[
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}
| 15
|
ThC2
|
hard_negative
| false
| null | 0
| 0
| -0.393996
| true
|
[
"metallic"
] | null |
mp-7302
|
[
"P",
"Cr"
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[
24,
24,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
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| 2
|
[
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}
| 15
|
CrP4
|
hard_negative
| false
| null | 0
| 0
| -0.264165
| true
|
[
"metallic"
] | null |
mp-7317
|
[
"Co",
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[
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| 15
|
Sm5Co2
|
hard_negative
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| 0
| -0.09679
| true
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[
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mp-743270
|
[
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Mo15Se19
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mp-753169
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| 15
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Mn2F5
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mp-753435
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| 15
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Mn2F7
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mp-753707
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| 15
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Bi3O5
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mp-7547
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| 15
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BaSe2
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general_inorganic
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mp-754893
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] |
{
"a": 12.127036094665527,
"b": 5.468016147613525,
"c": 10.853604316711426,
"alpha": 90,
"beta": 116.52696990966797,
"gamma": 90
}
| 15
|
U4O7
|
hard_negative
| false
| null | 0
| 0.067309
| -3.521693
| true
|
[
"oxide",
"metallic"
] | null |
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