mp_id
stringlengths 4
38
| elements
listlengths 1
10
| atomic_numbers
listlengths 1
200
| num_atoms
int32 1
200
| num_elements
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10
| fractional_coords
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200
| lattice
dict | spacegroup_number
int32 0
230
| reduced_formula
stringlengths 1
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| tier
stringclasses 3
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bool 2
classes | num_li_atoms
int32 0
104
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float32 0
17.9
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9.71
⌀ | formation_energy_per_atom
float32 -5.15
8.99
⌀ | is_metal
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classes | source_tags
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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1103691
|
[
"Ru",
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| 15
|
Er5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.391306
| true
|
[
"metallic"
] | null |
mp-1103758
|
[
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}
| 15
|
CeAu6
|
hard_negative
| false
| null | 0
| 0
| -0.378348
| true
|
[
"metallic"
] | null |
mp-1103964
|
[
"Er",
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| 2
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}
| 15
|
Er5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.697694
| true
|
[
"metallic"
] | null |
mp-1103978
|
[
"Tb",
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[
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| 2
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}
| 15
|
Tb5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.638594
| true
|
[
"metallic"
] | null |
mp-1103979
|
[
"Ru",
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[
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| 15
|
Nd5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.236989
| true
|
[
"metallic"
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mp-1104150
|
[
"Ru",
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0.4236679971218109
],
[
0.1098020002245903,
0.287414014339447,
0.07633200287818909
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[
0.1098020002245903,
0.712585985660553,
0.5763319730758667
],
[
0.3901979923248291,
0.21258600056171417,
0.9236680269241333
],
[
0.8901979923248291,
0.287414014339447,
0.4236679971218109
],
[
0.6098020076751709,
0.787414014339447,
0.07633200287818909
],
[
0.6098020076751709,
0.21258600056171417,
0.5763319730758667
],
[
0.8901979923248291,
0.712585985660553,
0.9236680269241333
]
] |
{
"a": 15.525965690612793,
"b": 6.240790843963623,
"c": 7.241754055023193,
"alpha": 90,
"beta": 97.20652770996094,
"gamma": 90
}
| 15
|
Tm5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.404192
| true
|
[
"metallic"
] | null |
mp-1104159
|
[
"Ru",
"Sm"
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
44,
44,
44,
44,
44,
44,
44,
44
] | 28
| 2
|
[
[
0.9067285656929016,
0.11206500977277756,
0.5891360640525818
],
[
0.5932714343070984,
0.6120650172233582,
0.9108639359474182
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[
0.5932714343070984,
0.38793498277664185,
0.4108639061450958
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[
0.9067285656929016,
0.8879349827766418,
0.08913608640432358
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[
0.7841627597808838,
0.5739395618438721,
0.6864811778068542
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[
0.7158372402191162,
0.07393954694271088,
0.8135188221931458
],
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0.7158372402191162,
0.9260604381561279,
0.31351879239082336
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[
0.7841627597808838,
0.42606043815612793,
0.18648119270801544
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[
0,
0.5760630369186401,
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0,
0.42393699288368225,
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0.4067285656929016,
0.6120650172233582,
0.5891360640525818
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[
0.09327144175767899,
0.11206500977277756,
0.9108639359474182
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0.8879349827766418,
0.4108639061450958
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[
0.4067285656929016,
0.38793498277664185,
0.08913608640432358
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[
0.2841627597808838,
0.07393954694271088,
0.6864811778068542
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[
0.2158372402191162,
0.5739395618438721,
0.8135188221931458
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[
0.2158372402191162,
0.42606043815612793,
0.31351879239082336
],
[
0.2841627597808838,
0.9260604381561279,
0.18648119270801544
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0.75
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0.5,
0.9239369630813599,
0.25
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[
0.8890665769577026,
0.28233811259269714,
0.9263771772384644
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[
0.6109334230422974,
0.7823380827903748,
0.5736228227615356
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[
0.6109334230422974,
0.21766188740730286,
0.07362283021211624
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[
0.8890665769577026,
0.7176619172096252,
0.42637717723846436
],
[
0.38906657695770264,
0.7823380827903748,
0.9263771772384644
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[
0.11093342304229736,
0.28233811259269714,
0.5736228227615356
],
[
0.11093342304229736,
0.7176619172096252,
0.07362283021211624
],
[
0.38906657695770264,
0.21766188740730286,
0.42637717723846436
]
] |
{
"a": 16.18219566345215,
"b": 6.511376857757568,
"c": 7.2896833419799805,
"alpha": 90,
"beta": 96.79339599609375,
"gamma": 90
}
| 15
|
Sm5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.29034
| true
|
[
"metallic"
] | null |
mp-1104160
|
[
"Pr",
"Ir"
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
77,
77,
77,
77,
77,
77,
77,
77
] | 28
| 2
|
[
[
0.9072458744049072,
0.11043675243854523,
0.08218639343976974
],
[
0.5927541255950928,
0.610436737537384,
0.41781359910964966
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[
0.5927541255950928,
0.38956326246261597,
0.9178135991096497
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[
0.9072458744049072,
0.889563262462616,
0.5821864008903503
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[
0.7829213738441467,
0.5676018595695496,
0.18069866299629211
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[
0.7170786261558533,
0.06760183721780777,
0.3193013370037079
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[
0.7170786261558533,
0.9323981404304504,
0.8193013668060303
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0.7829213738441467,
0.4323981702327728,
0.6806986331939697
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0,
0.5673460960388184,
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0,
0.43265387415885925,
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0.4072458744049072,
0.610436737537384,
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0.9178135991096497
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0.4072458744049072,
0.38956326246261597,
0.5821864008903503
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[
0.2829214036464691,
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0.18069866299629211
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[
0.21707859635353088,
0.5676018595695496,
0.3193013370037079
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[
0.21707859635353088,
0.4323981702327728,
0.8193013668060303
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[
0.2829214036464691,
0.9323981404304504,
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0.5,
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0.75
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[
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0.4248272776603699
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0.7893006205558777,
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[
0.6115361452102661,
0.21069936454296112,
0.5751727223396301
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[
0.8884638547897339,
0.7106993794441223,
0.9248272776603699
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[
0.3884638547897339,
0.7893006205558777,
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[
0.11153615266084671,
0.2893006503582001,
0.07517270743846893
],
[
0.11153615266084671,
0.7106993794441223,
0.5751727223396301
],
[
0.3884638547897339,
0.21069936454296112,
0.9248272776603699
]
] |
{
"a": 16.79939079284668,
"b": 6.765120983123779,
"c": 7.353116989135742,
"alpha": 90,
"beta": 96.4737548828125,
"gamma": 90
}
| 15
|
Pr5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.547417
| true
|
[
"metallic"
] | null |
mp-1104365
|
[
"Y",
"Ir"
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
77,
77,
77,
77,
77,
77,
77,
77
] | 28
| 2
|
[
[
0.9091269969940186,
0.12077599763870239,
0.0815420001745224
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[
0.5908730030059814,
0.6207759976387024,
0.4184580147266388
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0.5908730030059814,
0.3792240023612976,
0.9184579849243164
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[
0.9091269969940186,
0.8792240023612976,
0.5815420150756836
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[
0.778716504573822,
0.5674185156822205,
0.1810539960861206
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[
0.721283495426178,
0.06741850078105927,
0.3189460039138794
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0.721283495426178,
0.9325814843177795,
0.8189460039138794
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0.778716504573822,
0.43258151412010193,
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0,
0.5727584958076477,
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0,
0.4272415041923523,
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0.3792240023612976,
0.5815420150756836
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[
0.278716504573822,
0.06741850078105927,
0.1810539960861206
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0.22128349542617798,
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[
0.22128349542617798,
0.43258151412010193,
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0.278716504573822,
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0.5,
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[
0.5,
0.9272415041923523,
0.75
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[
0.8906635046005249,
0.2815364897251129,
0.4267610013484955
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0.6093364953994751,
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0.6093364953994751,
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[
0.8906635046005249,
0.7184634804725647,
0.9267609715461731
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[
0.3906635046005249,
0.7815365195274353,
0.4267610013484955
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[
0.1093365028500557,
0.2815364897251129,
0.07323899865150452
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[
0.1093365028500557,
0.7184634804725647,
0.5732390284538269
],
[
0.3906635046005249,
0.2184634953737259,
0.9267609715461731
]
] |
{
"a": 15.779374122619629,
"b": 6.549304008483887,
"c": 7.231269836425781,
"alpha": 90,
"beta": 96.74916076660156,
"gamma": 90
}
| 15
|
Y5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.612137
| true
|
[
"metallic"
] | null |
mp-1104396
|
[
"La",
"Ir"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
77,
77,
77,
77,
77,
77,
77,
77
] | 28
| 2
|
[
[
0.9083665609359741,
0.1059185117483139,
0.08973289281129837
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[
0.5916334390640259,
0.6059185266494751,
0.4102671146392822
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[
0.5916334390640259,
0.3940815031528473,
0.9102671146392822
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[
0.9083665609359741,
0.8940814733505249,
0.5897328853607178
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[
0.7846148014068604,
0.5653479695320129,
0.17137813568115234
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[
0.7153851985931396,
0.06534794718027115,
0.32862186431884766
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[
0.7153851985931396,
0.9346520304679871,
0.8286218643188477
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0.7846148014068604,
0.43465206027030945,
0.6713781356811523
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0,
0.5727614760398865,
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0.09163344651460648,
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0.4102671146392822
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[
0.09163344651460648,
0.8940814733505249,
0.9102671146392822
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[
0.4083665609359741,
0.3940815031528473,
0.5897328853607178
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[
0.28461480140686035,
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0.17137813568115234
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[
0.21538519859313965,
0.5653479695320129,
0.32862186431884766
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[
0.21538519859313965,
0.43465206027030945,
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[
0.28461480140686035,
0.9346520304679871,
0.6713781356811523
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0.5,
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0.25
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[
0.5,
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[
0.8874745965003967,
0.2905346751213074,
0.4185456931591034
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[
0.6125254034996033,
0.7905346751213074,
0.0814543217420578
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[
0.6125254034996033,
0.20946530997753143,
0.581454336643219
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[
0.8874745965003967,
0.7094653248786926,
0.918545663356781
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[
0.38747459650039673,
0.7905346751213074,
0.4185456931591034
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[
0.11252540349960327,
0.2905346751213074,
0.0814543217420578
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[
0.11252540349960327,
0.7094653248786926,
0.581454336643219
],
[
0.38747459650039673,
0.20946530997753143,
0.918545663356781
]
] |
{
"a": 17.052337646484375,
"b": 6.8409104347229,
"c": 7.384950160980225,
"alpha": 90,
"beta": 95.27083587646484,
"gamma": 90
}
| 15
|
La5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.558572
| true
|
[
"metallic"
] | null |
mp-1104413
|
[
"Eu",
"Pt"
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
63,
78,
78,
78,
78,
78,
78,
78,
78
] | 28
| 2
|
[
[
0.908747673034668,
0.10621537268161774,
0.5808764696121216
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[
0.591252326965332,
0.6062153577804565,
0.9191235303878784
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[
0.591252326965332,
0.39378464221954346,
0.41912350058555603
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[
0.908747673034668,
0.8937846422195435,
0.08087649196386337
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[
0.7818195223808289,
0.5765358209609985,
0.6798011660575867
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[
0.7181804776191711,
0.07653581351041794,
0.8201988339424133
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[
0.7181804776191711,
0.9234641790390015,
0.32019883394241333
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[
0.7818195223808289,
0.42346417903900146,
0.17980116605758667
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[
0,
0.5711897611618042,
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0.9288102388381958,
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[
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[
0.09125232696533203,
0.10621537268161774,
0.9191235303878784
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[
0.09125232696533203,
0.8937846422195435,
0.41912350058555603
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[
0.40874767303466797,
0.39378464221954346,
0.08087649196386337
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[
0.28181949257850647,
0.07653581351041794,
0.6798011660575867
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[
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0.5765358209609985,
0.8201988339424133
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0.21818049252033234,
0.42346417903900146,
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0.28181949257850647,
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0.5,
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0.75
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[
0,
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0.25
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[
0.8912816047668457,
0.28910180926322937,
0.9193211197853088
],
[
0.6087183952331543,
0.789101779460907,
0.5806788802146912
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[
0.6087183952331543,
0.21089820563793182,
0.08067891001701355
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[
0.8912816047668457,
0.710898220539093,
0.41932108998298645
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[
0.3912816047668457,
0.789101779460907,
0.9193211197853088
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[
0.1087183877825737,
0.28910180926322937,
0.5806788802146912
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[
0.1087183877825737,
0.710898220539093,
0.08067891001701355
],
[
0.3912816047668457,
0.21089820563793182,
0.41932108998298645
]
] |
{
"a": 16.595731735229492,
"b": 6.881871700286865,
"c": 7.74873685836792,
"alpha": 90,
"beta": 97.29265594482422,
"gamma": 90
}
| 15
|
Eu5Pt2
|
hard_negative
| false
| null | 0
| 0
| -0.683943
| true
|
[
"metallic"
] | null |
mp-1104417
|
[
"Ru",
"La"
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
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57,
57,
57,
57,
57,
57,
57,
57,
44,
44,
44,
44,
44,
44,
44,
44
] | 28
| 2
|
[
[
0.9073570370674133,
0.11490857601165771,
0.10488320142030716
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[
0.5926429629325867,
0.6149085760116577,
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[
0.5926429629325867,
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0.9073570370674133,
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0.7856046557426453,
0.5724164247512817,
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0.07241643220186234,
0.3264659643173218
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0.7143953442573547,
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0.8850914239883423,
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[
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| 15
|
La5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.272795
| true
|
[
"metallic"
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mp-1104420
|
[
"Ru",
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| 15
|
Tb5Ru2
|
hard_negative
| false
| null | 0
| 0
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|
[
"metallic"
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mp-1104500
|
[
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| 15
|
Sm5Ir2
|
hard_negative
| false
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| 0
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|
[
"metallic"
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mp-1104525
|
[
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| 15
|
NdAu6
|
hard_negative
| false
| null | 0
| 0.005497
| -0.415397
| true
|
[
"metallic"
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mp-1104605
|
[
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| 15
|
Nd5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.590958
| true
|
[
"metallic"
] | null |
mp-1104610
|
[
"Pd",
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| 2
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| 15
|
Eu5Pd2
|
hard_negative
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| 0
| -0.476084
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|
[
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mp-1104652
|
[
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| 15
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Nd5Co2
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hard_negative
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mp-1104669
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[
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| 15
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Ca5Pd2
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mp-1104687
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[
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| 15
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Ho5Ir2
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hard_negative
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mp-1104805
|
[
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| 15
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Dy5Ir2
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hard_negative
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mp-1104820
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[
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| 15
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Ho5Ru2
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hard_negative
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[
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mp-1104821
|
[
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| 15
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Pr5Co2
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hard_negative
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mp-1104898
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{
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}
| 15
|
Y5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.303036
| true
|
[
"metallic"
] | null |
mp-1104937
|
[
"Ru",
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[
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| 2
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0.38914912939071655,
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{
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"alpha": 90,
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}
| 15
|
Pr5Ru2
|
hard_negative
| false
| null | 0
| 0
| -0.194731
| true
|
[
"metallic"
] | null |
mp-1105081
|
[
"Tm",
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] |
[
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77
] | 28
| 2
|
[
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{
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"gamma": 90
}
| 15
|
Tm5Ir2
|
hard_negative
| false
| null | 0
| 0
| -0.711505
| true
|
[
"metallic"
] | null |
mp-11508
|
[
"P",
"Mo"
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[
42,
42,
42,
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15,
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15,
15,
15,
15,
15,
15,
15,
15,
15,
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15,
15,
15
] | 20
| 2
|
[
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] |
{
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}
| 15
|
MoP4
|
hard_negative
| false
| null | 0
| 0
| -0.379859
| true
|
[
"metallic"
] | null |
mp-1167
|
[
"C",
"F"
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[
6,
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9,
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9,
9,
9,
9,
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9
] | 20
| 2
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[
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] |
{
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}
| 15
|
CF4
|
general_inorganic
| false
| null | 9.0653
| 0
| -1.904166
| false
|
[
"halide"
] | null |
mp-11684
|
[
"O",
"Si"
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[
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] | 48
| 2
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[
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{
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}
| 15
|
SiO2
|
general_inorganic
| false
| null | 5.5458
| 0.013726
| -3.259105
| false
|
[
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] | null |
mp-1173629
|
[
"S",
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16,
16,
16
] | 92
| 2
|
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0.4625704884529114,
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] |
{
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"alpha": 90,
"beta": 93.97471618652344,
"gamma": 90
}
| 15
|
Nb11S12
|
hard_negative
| false
| null | 0
| 0.56138
| -0.708162
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1178416
|
[
"O",
"Cr"
] |
[
24,
24,
24,
24,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.25,
0.25,
0
],
[
0.75,
0.25,
0.5
],
[
0.75,
0.75,
0
],
[
0.25,
0.75,
0.5
],
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0,
0.4867570102214813,
0.25
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0,
0.5132430195808411,
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[
0.5,
0.9867569804191589,
0.25
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[
0.5,
0.013243000023066998,
0.75
]
] |
{
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"c": 5.388962745666504,
"alpha": 90,
"beta": 93.39627838134766,
"gamma": 90
}
| 15
|
CrO
|
hard_negative
| false
| null | 0
| 0.092752
| -1.879404
| true
|
[
"oxide",
"metallic"
] | null |
mp-1178684
|
[
"O",
"Y"
] |
[
39,
39,
39,
39,
8,
8,
8,
8,
8,
8,
8,
8
] | 12
| 2
|
[
[
0.5,
0.3616720139980316,
0.25
],
[
0.5,
0.6383280158042908,
0.75
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[
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0.8616719841957092,
0.25
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0,
0.13832800090312958,
0.75
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0.15752150118350983,
0.15085850656032562,
0.15237799286842346
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0.8424785137176514,
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0.8424785137176514,
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0.15752150118350983,
0.8491414785385132,
0.6523780226707458
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[
0.6575214862823486,
0.6508585214614868,
0.15237799286842346
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[
0.34247851371765137,
0.6508585214614868,
0.34762200713157654
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[
0.34247851371765137,
0.34914150834083557,
0.8476219773292542
],
[
0.6575214862823486,
0.34914150834083557,
0.6523780226707458
]
] |
{
"a": 5.449825763702393,
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"c": 6.110167026519775,
"alpha": 90,
"beta": 108.68360900878906,
"gamma": 90
}
| 15
|
YO2
|
general_inorganic
| false
| null | 0.3343
| 0.281206
| -3.013687
| false
|
[
"oxide"
] | null |
mp-1178852
|
[
"O",
"V"
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.19461150467395782,
0.9997125267982483,
0.9477605223655701
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0.19461150467395782,
0.00028750000637955964,
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0.30538851022720337,
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0.30538851022720337,
0.4997124969959259,
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0.6946114897727966,
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0.7809895277023315,
0.7658094763755798
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0.23262250423431396,
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0,
0.9978430271148682,
0.75
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0.0021569998934865,
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0.732622504234314,
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0.732622504234314,
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[
0.5,
0.4978429973125458,
0.75
],
[
0.5,
0.5021569728851318,
0.25
]
] |
{
"a": 10.770133018493652,
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"c": 5.7608160972595215,
"alpha": 90,
"beta": 120.25191497802734,
"gamma": 90
}
| 15
|
V2O3
|
general_inorganic
| false
| null | 1.1029
| 0.308527
| -2.226021
| false
|
[
"oxide"
] | null |
mp-1179088
|
[
"O",
"Te"
] |
[
52,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 16
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
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[
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0.5,
0
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[
0.21930550038814545,
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[
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0.8765230178833008,
0.75
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[
0.7806944847106934,
0.7192084789276123,
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[
0,
0.12347699701786041,
0.25
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[
0.21930550038814545,
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0.03137600049376488
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0.7193055152893066,
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[
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[
0.28069451451301575,
0.2192084938287735,
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[
0.5,
0.6234769821166992,
0.25
],
[
0.7193055152893066,
0.2192084938287735,
0.03137600049376488
]
] |
{
"a": 12.845149993896484,
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"c": 6.012108325958252,
"alpha": 90,
"beta": 109.61736297607422,
"gamma": 90
}
| 15
|
TeO3
|
hard_negative
| false
| null | 0
| 1.305137
| -0.036544
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179128
|
[
"O",
"Sr"
] |
[
38,
38,
38,
38,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
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{
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}
| 15
|
SrO6
|
hard_negative
| false
| null | 0
| 0.089746
| -0.855031
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179195
|
[
"O",
"Si"
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| 2
|
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] |
{
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"alpha": 90,
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"gamma": 90
}
| 15
|
Si2O3
|
general_inorganic
| false
| null | 0.9889
| 0.780198
| -2.16535
| false
|
[
"oxide",
"silicate"
] | null |
mp-1179268
|
[
"O",
"Ti"
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[
22,
22,
22,
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22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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] |
{
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"alpha": 90,
"beta": 108.70061492919922,
"gamma": 90
}
| 15
|
Ti2O3
|
general_inorganic
| false
| null | 0.4165
| 0.378287
| -2.925153
| false
|
[
"oxide"
] | null |
mp-1179342
|
[
"H",
"Sn"
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[
50,
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1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | 20
| 2
|
[
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[
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]
] |
{
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"alpha": 90,
"beta": 119.05394744873047,
"gamma": 90
}
| 15
|
SnH4
|
general_inorganic
| false
| null | 5.4373
| 0.119329
| 0.119329
| false
| null | null |
mp-1179608
|
[
"O",
"S"
] |
[
16,
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8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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[
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[
0.3424821197986603,
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]
] |
{
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"c": 8.56936264038086,
"alpha": 90,
"beta": 113.61651611328125,
"gamma": 90
}
| 15
|
SO4
|
hard_negative
| false
| null | 0
| 0.261222
| -1.003433
| true
|
[
"oxide",
"sulfide",
"metallic"
] | null |
mp-1179696
|
[
"F",
"Ru"
] |
[
44,
44,
44,
44,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0,
0,
0.5
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[
0,
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0
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[
0.5,
0.5,
0.5
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[
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[
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0.22391100227832794,
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0.5,
0.3525469899177551,
0.25
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0.27608901262283325,
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0,
0.14745299518108368,
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0.7239109873771667,
0.5965880155563354,
0.38405999541282654
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0.7239109873771667,
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[
0,
0.8525469899177551,
0.25
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[
0.27608901262283325,
0.40341201424598694,
0.6159399747848511
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] |
{
"a": 6.1988935470581055,
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"c": 6.288783073425293,
"alpha": 90,
"beta": 101.53421020507812,
"gamma": 90
}
| 15
|
RuF3
|
general_inorganic
| false
| null | 0.2916
| 0.259605
| -1.558044
| false
|
[
"halide"
] | null |
mp-1179706
|
[
"O",
"Rh"
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.7987409830093384,
0.9942290186882019,
0.34336400032043457
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0.20125900208950043,
0.005770999938249588,
0.6566359996795654
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0.7987409830093384,
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0.20125900208950043,
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0.7012590169906616,
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0.6675090193748474,
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0.332491010427475,
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0.5,
0.43627798557281494,
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0.6675090193748474,
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0.16750900447368622,
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[
0,
0.06372199952602386,
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0.8324909806251526,
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0.8324909806251526,
0.40342000126838684,
0.5033730268478394
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[
0,
0.9362779855728149,
0.25
],
[
0.16750900447368622,
0.40342000126838684,
0.9966269731521606
]
] |
{
"a": 8.59675121307373,
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"c": 5.235140800476074,
"alpha": 90,
"beta": 113.70487976074219,
"gamma": 90
}
| 15
|
Rh2O3
|
general_inorganic
| false
| null | 0.108
| 0.567713
| -0.529347
| false
|
[
"oxide"
] | null |
mp-1179720
|
[
"F",
"Rh"
] |
[
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0,
0,
0
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[
0,
0,
0.5
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[
0.5,
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0
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[
0.5,
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[
0.21980300545692444,
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0.5,
0.2489214986562729,
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0.780197024345398,
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0.5,
0.7510784864425659,
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0.21980300545692444,
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0.719802975654602,
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[
0,
0.7489215135574341,
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0.28019699454307556,
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0.28019699454307556,
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[
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0.2510784864425659,
0.75
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[
0.719802975654602,
0.5000699758529663,
0.1695449948310852
]
] |
{
"a": 9.544025421142578,
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"c": 5.613926887512207,
"alpha": 90,
"beta": 117.21248626708984,
"gamma": 90
}
| 15
|
RhF3
|
hard_negative
| false
| null | 0
| 0.359112
| -1.415517
| true
|
[
"halide",
"metallic"
] | null |
mp-1179856
|
[
"O",
"Pt"
] |
[
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 28
| 2
|
[
[
0.25,
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0.5
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[
0.75,
0.75,
0
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[
0.75,
0.25,
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0.97587651014328,
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0.97587651014328,
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0.16930650174617767,
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0.8306934833526611,
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0.8306934833526611,
0.45042848587036133,
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[
0.16930650174617767,
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0.1752610057592392
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[
0.7400615215301514,
0.39972248673439026,
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[
0.259938508272171,
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0.259938508272171,
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0.7400615215301514,
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0.47587651014328003,
0.6813284754753113,
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[
0.52412348985672,
0.6813284754753113,
0.8712329864501953
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[
0.52412348985672,
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[
0.47587651014328003,
0.31867149472236633,
0.1287669986486435
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[
0.6693065166473389,
0.04957149922847748,
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[
0.3306935131549835,
0.04957149922847748,
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0.3306935131549835,
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0.24006150662899017,
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[
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[
0.7599384784698486,
0.10027749836444855,
0.20929500460624695
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[
0.24006150662899017,
0.10027749836444855,
0.29070499539375305
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] |
{
"a": 9.062871932983398,
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"alpha": 90,
"beta": 106.11405181884766,
"gamma": 90
}
| 15
|
PtO6
|
hard_negative
| false
| null | 0
| 0.25867
| -0.138446
| true
|
[
"oxide",
"metallic"
] | null |
mp-1179948
|
[
"F",
"Pd"
] |
[
46,
46,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
[
0,
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0
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[
0,
0,
0.5
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[
0.5,
0.5,
0
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0.28780150413513184,
0.8102995157241821,
0.5381960272789001
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0.7121984958648682,
0.8102995157241821,
0.9618039727210999
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0.7121984958648682,
0.18970049917697906,
0.46180400252342224
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[
0.5,
0.6754674911499023,
0.75
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[
0.28780150413513184,
0.18970049917697906,
0.03819600120186806
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0.7878015041351318,
0.31029948592185974,
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[
0,
0.8245325088500977,
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0.21219849586486816,
0.31029948592185974,
0.9618039727210999
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0.21219849586486816,
0.6897004842758179,
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[
0,
0.17546750605106354,
0.75
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[
0.7878015041351318,
0.6897004842758179,
0.03819600120186806
]
] |
{
"a": 12.70391845703125,
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"c": 5.200780868530273,
"alpha": 90,
"beta": 103.42472076416016,
"gamma": 90
}
| 15
|
PdF3
|
hard_negative
| false
| null | 0
| 1.099014
| -0.353062
| true
|
[
"halide",
"metallic"
] | null |
mp-1180929
|
[
"S",
"Lu"
] |
[
71,
71,
71,
71,
71,
71,
71,
71,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 20
| 2
|
[
[
0.838704526424408,
0.10645049810409546,
0.9078900218009949
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[
0.16129550337791443,
0.8935495018959045,
0.09211000055074692
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0.838704526424408,
0.8935495018959045,
0.4078899919986725
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[
0.16129550337791443,
0.10645049810409546,
0.5921099781990051
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[
0.33870449662208557,
0.6064504981040955,
0.9078900218009949
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[
0.661295473575592,
0.39354950189590454,
0.09211000055074692
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[
0.33870449662208557,
0.39354950189590454,
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0.5921099781990051
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0.053761500865221024,
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[
0.5,
0.5649664998054504,
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[
0.6890285015106201,
0.9462385177612305,
0.5669040083885193
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[
0.18902850151062012,
0.5537614822387695,
0.06690400093793869
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[
0,
0.9350335001945496,
0.25
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[
0.8109714984893799,
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[
0.8109714984893799,
0.4462384879589081,
0.9330959916114807
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[
0,
0.06496649980545044,
0.75
],
[
0.18902850151062012,
0.4462384879589081,
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] |
{
"a": 12.434913635253906,
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"c": 7.1018266677856445,
"alpha": 90,
"beta": 117.48467254638672,
"gamma": 90
}
| 15
|
Lu2S3
|
general_inorganic
| false
| null | 2.5165
| 0.142076
| -2.211968
| false
|
[
"sulfide"
] | null |
mp-1181342
|
[
"O",
"Ga"
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.7288560271263123,
0.013535000383853912,
0.778784990310669
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[
0.27114400267601013,
0.9864649772644043,
0.22121499478816986
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[
0.7288560271263123,
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0.27114400267601013,
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[
0.22885599732398987,
0.5135350227355957,
0.778784990310669
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0.7711439728736877,
0.4864650070667267,
0.22121499478816986
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[
0.22885599732398987,
0.4864650070667267,
0.27878499031066895
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[
0.7711439728736877,
0.5135350227355957,
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[
0,
0.24430349469184875,
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[
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[
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[
0,
0.7556964755058289,
0.75
],
[
0.11287400126457214,
0.3651129901409149,
0.4132840037345886
]
] |
{
"a": 11.598564147949219,
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"c": 5.214654445648193,
"alpha": 90,
"beta": 114.94747924804688,
"gamma": 90
}
| 15
|
Ga2O3
|
general_inorganic
| false
| null | 0.4707
| 1.880537
| -0.388459
| false
|
[
"oxide"
] | null |
mp-1181390
|
[
"F",
"Ga"
] |
[
31,
31,
31,
31,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
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[
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[
0.5,
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[
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[
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[
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0.25
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[
0.2890765070915222,
0.8005154728889465,
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]
] |
{
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"c": 5.671335697174072,
"alpha": 90,
"beta": 117.86443328857422,
"gamma": 90
}
| 15
|
GaF3
|
hard_negative
| false
| null | 0
| 2.045616
| -0.813453
| true
|
[
"halide",
"metallic"
] | null |
mp-1181783
|
[
"F",
"Fe"
] |
[
26,
26,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 16
| 2
|
[
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0.5
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[
0.75,
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[
0.75,
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[
0.29606199264526367,
0.03681899979710579,
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]
] |
{
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}
| 15
|
FeF3
|
general_inorganic
| false
| null | 3.0028
| 0.019842
| -2.62893
| false
|
[
"halide"
] | null |
mp-1181824
|
[
"O",
"Fe"
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[
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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{
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}
| 15
|
Fe2O3
|
general_inorganic
| false
| null | 1.6877
| 0.168127
| -1.538965
| false
|
[
"oxide"
] | null |
mp-1181863
|
[
"O",
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[
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24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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{
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}
| 15
|
Cr2O3
|
general_inorganic
| false
| null | 1.2217
| 0.32421
| -2.042377
| false
|
[
"oxide"
] | null |
mp-1181931
|
[
"F",
"Cr"
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[
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
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| 2
|
[
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{
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}
| 15
|
CrF3
|
general_inorganic
| false
| null | 3.7828
| 0.17478
| -2.865239
| false
|
[
"halide"
] | null |
mp-1182164
|
[
"O",
"Ba"
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[
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8,
8,
8,
8,
8,
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8
] | 28
| 2
|
[
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}
| 15
|
BaO6
|
hard_negative
| false
| null | 0
| 0.062543
| -0.87516
| true
|
[
"oxide",
"metallic"
] | null |
mp-1182416
|
[
"F",
"Co"
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[
27,
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27,
27,
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
|
CoF3
|
general_inorganic
| false
| null | 0.1612
| 0.130415
| -2.020514
| false
|
[
"halide"
] | null |
mp-1182499
|
[
"B",
"I"
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[
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53,
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] | 48
| 2
|
[
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{
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| 15
|
B5I
|
hard_negative
| false
| null | 0.0995
| 0.651945
| 0.574757
| false
|
[
"halide"
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mp-1183007
|
[
"F",
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[
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] | 16
| 2
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] |
{
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| 15
|
AlF3
|
general_inorganic
| false
| null | 7.4905
| 0.009295
| -3.856475
| false
|
[
"halide"
] | null |
mp-1185842
|
[
"Mg",
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[
12,
12,
12,
12,
47,
47,
47,
47,
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47,
47,
47
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| 2
|
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| 15
|
MgAg2
|
hard_negative
| false
| null | 0
| 0.017728
| -0.156746
| true
|
[
"metallic"
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mp-1185886
|
[
"Mg",
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[
12,
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80,
80,
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| 2
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| 15
|
MgHg2
|
hard_negative
| false
| null | 0
| 0.02546
| -0.106026
| true
|
[
"metallic"
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mp-1189723
|
[
"Na",
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[
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| 15
|
NaSi
|
general_inorganic
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mp-1190322
|
[
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| 15
|
P4N7
|
hard_negative
| false
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[
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mp-1190549
|
[
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| 15
|
GeO2
|
general_inorganic
| false
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| 0.109197
| -2.047458
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[
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mp-1191789
|
[
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| 15
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mp-1194272
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| 15
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mp-1195825
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| 15
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SiBr2
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[
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mp-1196265
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In2Te5
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mp-1202007
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| 15
|
Sn3S7
|
hard_negative
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[
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mp-1205393
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| 15
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AlO3
|
hard_negative
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| 0.679689
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[
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mp-1206573
|
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| 15
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TeBr4
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| 15
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TbF4
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hard_negative
| false
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[
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mp-1209625
|
[
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| 15
|
PuF4
|
hard_negative
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[
"halide",
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mp-1209717
|
[
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| 15
|
TiF6
|
general_inorganic
| false
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[
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mp-1209757
|
[
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| 15
|
RhF6
|
general_inorganic
| false
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| 0.396696
| -0.98205
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|
[
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mp-1210665
|
[
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| 15
|
Lu5Ru2
|
hard_negative
| false
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| 0
| -0.431324
| true
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[
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mp-1211632
|
[
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[
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| 2
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{
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| 15
|
KC2
|
hard_negative
| false
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| 1.319257
| 1.284585
| false
| null | null |
mp-1212478
|
[
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mp-1213622
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{
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}
| 15
|
AlH6
|
hard_negative
| false
| null | 0
| 1.008702
| 0.966626
| true
|
[
"metallic"
] | null |
mp-1217192
|
[
"S",
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| 2
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}
| 15
|
Ti2S3
|
hard_negative
| false
| null | 0
| 0.025767
| -1.680488
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1217859
|
[
"F",
"Tb"
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| 2
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] |
{
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}
| 15
|
Tb2F15
|
general_inorganic
| false
| null | 0.1029
| 0.065642
| -2.053296
| false
|
[
"halide"
] | null |
mp-1221467
|
[
"O",
"Mo"
] |
[
42,
42,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
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[
0.7235115170478821,
0.525038480758667,
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] |
{
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"c": 5.037877559661865,
"alpha": 90,
"beta": 132.4342041015625,
"gamma": 90
}
| 15
|
MoO4
|
hard_negative
| false
| null | 0
| 0.506394
| -1.033319
| true
|
[
"oxide",
"metallic"
] | null |
mp-1225835
|
[
"S",
"Cu"
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] | 12
| 2
|
[
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0
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[
0,
0.6332957744598389,
0.25
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[
0,
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] |
{
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"c": 7.173768043518066,
"alpha": 90,
"beta": 92.25457763671875,
"gamma": 90
}
| 15
|
Cu2S
|
hard_negative
| false
| null | 0
| 0.056895
| -0.155179
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1233
|
[
"Cu",
"Sn"
] |
[
29,
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50,
50,
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50,
50,
50,
50,
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50,
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] | 44
| 2
|
[
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| 15
|
Fe3O4
|
general_inorganic
| false
| null | 1.0229
| 0.021696
| -1.620946
| false
|
[
"oxide"
] | null |
mp-12787
|
[
"O",
"Si"
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 36
| 2
|
[
[
0.8334032893180847,
0.25746142864227295,
0.3457174003124237
],
[
0.6665967106819153,
0.757461428642273,
0.1542825996875763
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[
0.16659672558307648,
0.742538571357727,
0.6542826294898987
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[
0.3334032893180847,
0.24253858625888824,
0.8457173705101013
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[
0,
0.9738789796829224,
0.75
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[
0,
0.026120999827980995,
0.25
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[
0.3334032893180847,
0.757461428642273,
0.3457174003124237
],
[
0.16659672558307648,
0.25746142864227295,
0.1542825996875763
],
[
0.6665967106819153,
0.24253858625888824,
0.6542826294898987
],
[
0.8334032893180847,
0.742538571357727,
0.8457173705101013
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[
0.5,
0.47387900948524475,
0.75
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[
0.5,
0.5261210203170776,
0.25
],
[
0.0659293457865715,
0.7797078490257263,
0.6896312236785889
],
[
0.9340706467628479,
0.7797078490257263,
0.8103687763214111
],
[
0.9340706467628479,
0.22029216587543488,
0.31036877632141113
],
[
0.0659293457865715,
0.22029216587543488,
0.18963120877742767
],
[
0.8952980637550354,
0.16742125153541565,
0.5674917101860046
],
[
0.10470195859670639,
0.16742125153541565,
0.9325082898139954
],
[
0.20926158130168915,
0.42357584834098816,
0.687766969203949
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[
0.29073843359947205,
0.9235758185386658,
0.812233030796051
],
[
0.7907384037971497,
0.5764241814613342,
0.3122330605983734
],
[
0.7092615962028503,
0.07642415910959244,
0.18776695430278778
],
[
0.8952980637550354,
0.832578718662262,
0.06749170273542404
],
[
0.10470195859670639,
0.832578718662262,
0.43250828981399536
],
[
0.5659293532371521,
0.2797078490257263,
0.6896312236785889
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[
0.4340706467628479,
0.2797078490257263,
0.8103687763214111
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[
0.4340706467628479,
0.7202921509742737,
0.31036877632141113
],
[
0.5659293532371521,
0.7202921509742737,
0.18963120877742767
],
[
0.395298033952713,
0.667421281337738,
0.5674917101860046
],
[
0.6047019362449646,
0.667421281337738,
0.9325082898139954
],
[
0.7092615962028503,
0.9235758185386658,
0.687766969203949
],
[
0.7907384037971497,
0.42357584834098816,
0.812233030796051
],
[
0.29073843359947205,
0.07642415910959244,
0.3122330605983734
],
[
0.20926158130168915,
0.5764241814613342,
0.18776695430278778
],
[
0.395298033952713,
0.33257874846458435,
0.06749170273542404
],
[
0.6047019362449646,
0.33257874846458435,
0.43250828981399536
]
] |
{
"a": 13.785957336425781,
"b": 4.842381000518799,
"c": 8.743698120117188,
"alpha": 90,
"beta": 128.9839630126953,
"gamma": 90
}
| 15
|
SiO2
|
general_inorganic
| false
| null | 5.6273
| 0.002772
| -3.270059
| false
|
[
"oxide",
"silicate"
] | null |
mp-1283030
|
[
"O",
"Fe"
] |
[
26,
26,
26,
26,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.75,
0.25,
0
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0.75,
0.75,
0.5
],
[
0,
0.7102115154266357,
0.25
],
[
0.5,
0.7897884845733643,
0.75
],
[
0.5,
0.21021150052547455,
0.25
],
[
0,
0.28978851437568665,
0.75
]
] |
{
"a": 5.485611915588379,
"b": 3.084498405456543,
"c": 5.466580390930176,
"alpha": 90,
"beta": 111.8834457397461,
"gamma": 90
}
| 15
|
FeO
|
general_inorganic
| false
| null | 1.7989
| 0.014062
| -1.467458
| false
|
[
"oxide"
] | null |
mp-1303934
|
[
"O",
"Mn"
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 20
| 2
|
[
[
0.09806650131940842,
0.7512655258178711,
0.5472319722175598
],
[
0.401933491230011,
0.7487344741821289,
0.4527679979801178
],
[
0.09806650131940842,
0.2487345039844513,
0.047231998294591904
],
[
0.401933491230011,
0.2512654960155487,
0.9527680277824402
],
[
0.598066508769989,
0.2512654960155487,
0.5472319722175598
],
[
0.901933491230011,
0.2487345039844513,
0.4527679979801178
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[
0.598066508769989,
0.7487344741821289,
0.047231998294591904
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[
0.901933491230011,
0.7512655258178711,
0.9527680277824402
],
[
0.34713050723075867,
0.9092724919319153,
0.7702599763870239
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[
0.34713050723075867,
0.09072750061750412,
0.2702600061893463
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[
0.5,
0.5222510099411011,
0.25
],
[
0,
0.9777489900588989,
0.75
],
[
0.15286949276924133,
0.4092724919319153,
0.7297400236129761
],
[
0.15286949276924133,
0.5907275080680847,
0.2297399938106537
],
[
0.8471304774284363,
0.4092724919319153,
0.7702599763870239
],
[
0.8471304774284363,
0.5907275080680847,
0.2702600061893463
],
[
0,
0.022251000627875328,
0.25
],
[
0.5,
0.4777489900588989,
0.75
],
[
0.6528695225715637,
0.9092724919319153,
0.7297400236129761
],
[
0.6528695225715637,
0.09072750061750412,
0.2297399938106537
]
] |
{
"a": 9.074007987976074,
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"c": 5.917173385620117,
"alpha": 90,
"beta": 127.89183807373047,
"gamma": 90
}
| 15
|
Mn2O3
|
hard_negative
| false
| null | 0
| 0.058604
| -1.955316
| true
|
[
"oxide",
"metallic"
] | null |
mp-1386198
|
[
"F",
"W"
] |
[
74,
74,
74,
74,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0.5,
0.5
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[
0,
0.9384357929229736,
0.25
],
[
0.5,
0.5615642070770264,
0.75
],
[
0.26250630617141724,
0.5867363810539246,
0.36885762214660645
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[
0.7374936938285828,
0.5867363810539246,
0.13114236295223236
],
[
0.9218732118606567,
0.28563976287841797,
0.010851079598069191
],
[
0.5781267881393433,
0.785639762878418,
0.48914891481399536
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[
0.5781267881393433,
0.21436022222042084,
0.9891489148139954
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[
0.9218732118606567,
0.714360237121582,
0.5108510851860046
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[
0.7625063061714172,
0.9132636189460754,
0.8688576221466064
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[
0.23749369382858276,
0.9132636189460754,
0.6311423778533936
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[
0.5,
0.43843579292297363,
0.25
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[
0,
0.06156421825289726,
0.75
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[
0.7625063061714172,
0.08673641085624695,
0.36885762214660645
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[
0.23749369382858276,
0.08673641085624695,
0.13114236295223236
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[
0.4218732416629791,
0.785639762878418,
0.010851079598069191
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[
0.07812676578760147,
0.28563976287841797,
0.48914891481399536
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[
0.07812676578760147,
0.714360237121582,
0.9891489148139954
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[
0.4218732416629791,
0.21436022222042084,
0.5108510851860046
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[
0.26250630617141724,
0.41326358914375305,
0.8688576221466064
],
[
0.7374936938285828,
0.41326358914375305,
0.6311423778533936
]
] |
{
"a": 8.441751480102539,
"b": 6.010538101196289,
"c": 7.873307228088379,
"alpha": 90,
"beta": 115.92218017578125,
"gamma": 90
}
| 15
|
WF5
|
general_inorganic
| false
| null | 3.0418
| 0.01976
| -2.713184
| false
|
[
"halide"
] | null |
mp-13871
|
[
"P",
"Pt"
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | 28
| 2
|
[
[
0.15845786035060883,
0.5941717624664307,
0.7763391137123108
],
[
0.34154215455055237,
0.09417177736759186,
0.7236608862876892
],
[
0.34154215455055237,
0.9058282375335693,
0.2236609011888504
],
[
0.15845786035060883,
0.40582823753356934,
0.2763391137123108
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[
0.65845787525177,
0.09417177736759186,
0.7763391137123108
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[
0.84154212474823,
0.5941717624664307,
0.7236608862876892
],
[
0.84154212474823,
0.40582823753356934,
0.2236609011888504
],
[
0.65845787525177,
0.9058282375335693,
0.2763391137123108
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[
0.38104984164237976,
0.22531633079051971,
0.03144457936286926
],
[
0.11895015090703964,
0.7253163456916809,
0.46855542063713074
],
[
0.3555663526058197,
0.2753928303718567,
0.4039401113986969
],
[
0.1444336473941803,
0.7753928303718567,
0.0960598886013031
],
[
0.1444336473941803,
0.22460715472698212,
0.5960599184036255
],
[
0.3555663526058197,
0.7246071696281433,
0.9039400815963745
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[
0.38104984164237976,
0.7746836543083191,
0.5314446091651917
],
[
0.11895015090703964,
0.2746836841106415,
0.9685553908348083
],
[
0.5,
0.61117023229599,
0.25
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[
0.5,
0.38882976770401,
0.75
],
[
0.8810498714447021,
0.7253163456916809,
0.03144457936286926
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[
0.6189501285552979,
0.22531633079051971,
0.46855542063713074
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[
0.8555663824081421,
0.7753928303718567,
0.4039401113986969
],
[
0.6444336175918579,
0.2753928303718567,
0.0960598886013031
],
[
0.6444336175918579,
0.7246071696281433,
0.5960599184036255
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[
0.8555663824081421,
0.22460715472698212,
0.9039400815963745
],
[
0.8810498714447021,
0.2746836841106415,
0.5314446091651917
],
[
0.6189501285552979,
0.7746836543083191,
0.9685553908348083
],
[
0,
0.11117023229598999,
0.25
],
[
0,
0.88882976770401,
0.75
]
] |
{
"a": 10.87494945526123,
"b": 5.41225004196167,
"c": 7.468086242675781,
"alpha": 90,
"beta": 99.6395034790039,
"gamma": 90
}
| 15
|
P2Pt5
|
hard_negative
| false
| null | 0
| 0
| -0.444803
| true
|
[
"metallic"
] | null |
mp-1388415
|
[
"F",
"Cr"
] |
[
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.9237359762191772,
0.75
],
[
0,
0.07626400142908096,
0.25
],
[
0.27668699622154236,
0.5214970111846924,
0.8878350257873535
],
[
0.7233129739761353,
0.5214970111846924,
0.6121649742126465
],
[
0.9930874705314636,
0.2800084948539734,
0.5504649877548218
],
[
0.0069125001318752766,
0.2800084948539734,
0.9495350122451782
],
[
0.0069125001318752766,
0.7199915051460266,
0.4495350122451782
],
[
0.9930874705314636,
0.7199915051460266,
0.05046499893069267
],
[
0.27668699622154236,
0.4785029888153076,
0.38783499598503113
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[
0.7233129739761353,
0.4785029888153076,
0.11216499656438828
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[
0.5,
0.42373600602149963,
0.75
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[
0.5,
0.5762640237808228,
0.25
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[
0.7766870260238647,
0.021497000008821487,
0.8878350257873535
],
[
0.22331300377845764,
0.021497000008821487,
0.6121649742126465
],
[
0.493087500333786,
0.7800084948539734,
0.5504649877548218
],
[
0.5069125294685364,
0.7800084948539734,
0.9495350122451782
],
[
0.5069125294685364,
0.2199915051460266,
0.4495350122451782
],
[
0.493087500333786,
0.2199915051460266,
0.05046499893069267
],
[
0.7766870260238647,
0.9785029888153076,
0.38783499598503113
],
[
0.22331300377845764,
0.9785029888153076,
0.11216499656438828
]
] |
{
"a": 8.772563934326172,
"b": 6.193148136138916,
"c": 7.47048807144165,
"alpha": 90,
"beta": 114.94414520263672,
"gamma": 90
}
| 15
|
CrF5
|
general_inorganic
| false
| null | 0.7747
| 0.055156
| -2.254646
| false
|
[
"halide"
] | null |
mp-1401938
|
[
"F",
"Sn"
] |
[
50,
50,
50,
50,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 20
| 2
|
[
[
0.25,
0.25,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.75,
0
],
[
0.75,
0.25,
0.5
],
[
0.14229950308799744,
0.4821015000343323,
0.640330970287323
],
[
0.3626044988632202,
0.5004994869232178,
0.8808289766311646
],
[
0.35770049691200256,
0.017898499965667725,
0.3596689999103546
],
[
0.35770049691200256,
0.9821015000343323,
0.859669029712677
],
[
0.13739550113677979,
0.9995005130767822,
0.11917100101709366
],
[
0.13739550113677979,
0.000499500019941479,
0.6191710233688354
],
[
0.14229950308799744,
0.5178984999656677,
0.14033100008964539
],
[
0.3626044988632202,
0.4995005130767822,
0.38082900643348694
],
[
0.642299473285675,
0.9821015000343323,
0.640330970287323
],
[
0.8626044988632202,
0.000499500019941479,
0.8808289766311646
],
[
0.857700526714325,
0.5178984999656677,
0.3596689999103546
],
[
0.857700526714325,
0.4821015000343323,
0.859669029712677
],
[
0.6373955011367798,
0.4995005130767822,
0.11917100101709366
],
[
0.6373955011367798,
0.5004994869232178,
0.6191710233688354
],
[
0.642299473285675,
0.017898499965667725,
0.14033100008964539
],
[
0.8626044988632202,
0.9995005130767822,
0.38082900643348694
]
] |
{
"a": 11.63881778717041,
"b": 5.0448079109191895,
"c": 5.0457763671875,
"alpha": 90,
"beta": 112.76696014404297,
"gamma": 90
}
| 15
|
SnF4
|
general_inorganic
| false
| null | 2.1529
| 0.135226
| -2.436254
| false
|
[
"halide"
] | null |
mp-1406655
|
[
"F",
"Mo"
] |
[
42,
42,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 24
| 2
|
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0.9307085275650024,
0.25
],
[
0.5,
0.5692914724349976,
0.75
],
[
0.7326475381851196,
0.586485743522644,
0.12842093408107758
],
[
0.267352432012558,
0.586485743522644,
0.37157905101776123
],
[
0.5759184956550598,
0.7846918106079102,
0.4853912591934204
],
[
0.9240815043449402,
0.28469181060791016,
0.014608729630708694
],
[
0.9240815043449402,
0.7153081893920898,
0.5146087408065796
],
[
0.5759184956550598,
0.21530817449092865,
0.9853912591934204
],
[
0.23264755308628082,
0.913514256477356,
0.6284209489822388
],
[
0.7673524618148804,
0.913514256477356,
0.8715790510177612
],
[
0.5,
0.43070852756500244,
0.25
],
[
0,
0.06929147243499756,
0.75
],
[
0.23264755308628082,
0.08648575097322464,
0.12842093408107758
],
[
0.7673524618148804,
0.08648575097322464,
0.37157905101776123
],
[
0.07591850310564041,
0.28469181060791016,
0.4853912591934204
],
[
0.4240815043449402,
0.7846918106079102,
0.014608729630708694
],
[
0.4240815043449402,
0.21530817449092865,
0.5146087408065796
],
[
0.07591850310564041,
0.7153081893920898,
0.9853912591934204
],
[
0.7326475381851196,
0.41351425647735596,
0.6284209489822388
],
[
0.267352432012558,
0.41351425647735596,
0.8715790510177612
]
] |
{
"a": 8.523809432983398,
"b": 5.950981140136719,
"c": 7.810700416564941,
"alpha": 90,
"beta": 115.93222045898438,
"gamma": 90
}
| 15
|
MoF5
|
general_inorganic
| false
| null | 2.0761
| 0.059338
| -2.571823
| false
|
[
"halide"
] | null |
mp-1419
|
[
"N",
"S"
] |
[
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | 44
| 2
|
[
[
0.6341145038604736,
0.08170949667692184,
0.8226869702339172
],
[
0.36588549613952637,
0.08170949667692184,
0.6773130297660828
],
[
0.36588549613952637,
0.9182904958724976,
0.17731299996376038
],
[
0.6341145038604736,
0.9182904958724976,
0.3226870000362396
],
[
0.5386859774589539,
0.21448500454425812,
0.5149539709091187
],
[
0.46131399273872375,
0.21448500454425812,
0.9850460290908813
],
[
0.46131399273872375,
0.7855150103569031,
0.48504599928855896
],
[
0.5386859774589539,
0.7855150103569031,
0.014953999780118465
],
[
0.5,
0.40678200125694275,
0.75
],
[
0.5,
0.5932180285453796,
0.25
],
[
0.13411450386047363,
0.5817095041275024,
0.8226869702339172
],
[
0.8658854961395264,
0.5817095041275024,
0.6773130297660828
],
[
0.8658854961395264,
0.41829049587249756,
0.17731299996376038
],
[
0.13411450386047363,
0.41829049587249756,
0.3226870000362396
],
[
0.03868599981069565,
0.7144849896430969,
0.5149539709091187
],
[
0.9613140225410461,
0.7144849896430969,
0.9850460290908813
],
[
0.9613140225410461,
0.2855150103569031,
0.48504599928855896
],
[
0.03868599981069565,
0.2855150103569031,
0.014953999780118465
],
[
0,
0.9067819714546204,
0.75
],
[
0,
0.09321799874305725,
0.25
],
[
0.38977551460266113,
0.14645950496196747,
0.5083529949188232
],
[
0.6102244853973389,
0.14645950496196747,
0.9916470050811768
],
[
0.6102244853973389,
0.8535404801368713,
0.49164700508117676
],
[
0.38977551460266113,
0.8535404801368713,
0.008352999575436115
],
[
0.6658250093460083,
0.15215399861335754,
0.6630769968032837
],
[
0.3341749906539917,
0.15215399861335754,
0.8369230031967163
],
[
0.3341749906539917,
0.8478459715843201,
0.3369230031967163
],
[
0.6658250093460083,
0.8478459715843201,
0.1630769968032837
],
[
0.519116997718811,
0.3492240011692047,
0.5821560025215149
],
[
0.48088300228118896,
0.3492240011692047,
0.9178439974784851
],
[
0.519116997718811,
0.6507760286331177,
0.08215600252151489
],
[
0.48088300228118896,
0.6507760286331177,
0.4178439974784851
],
[
0.8897755146026611,
0.6464595198631287,
0.5083529949188232
],
[
0.11022450029850006,
0.6464595198631287,
0.9916470050811768
],
[
0.11022450029850006,
0.3535405099391937,
0.49164700508117676
],
[
0.8897755146026611,
0.3535405099391937,
0.008352999575436115
],
[
0.1658249944448471,
0.6521540284156799,
0.6630769968032837
],
[
0.8341749906539917,
0.6521540284156799,
0.8369230031967163
],
[
0.8341749906539917,
0.34784600138664246,
0.3369230031967163
],
[
0.1658249944448471,
0.34784600138664246,
0.1630769968032837
],
[
0.019116999581456184,
0.8492239713668823,
0.5821560025215149
],
[
0.980883002281189,
0.8492239713668823,
0.9178439974784851
],
[
0.019116999581456184,
0.1507759988307953,
0.08215600252151489
],
[
0.980883002281189,
0.1507759988307953,
0.4178439974784851
]
] |
{
"a": 9.595673561096191,
"b": 12.002896308898926,
"c": 7.918074607849121,
"alpha": 90,
"beta": 105.39250946044922,
"gamma": 90
}
| 15
|
S5N6
|
general_inorganic
| false
| null | 2.2957
| 0.450197
| 0.450197
| false
|
[
"sulfide"
] | null |
mp-1428
|
[
"Ni",
"Ge"
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] | 32
| 2
|
[
[
0.42700040340423584,
0.7552861571311951,
0.8542535305023193
],
[
0.5729995965957642,
0.7552861571311951,
0.6457464694976807
],
[
0.5729995965957642,
0.24471385776996613,
0.14574645459651947
],
[
0.42700040340423584,
0.24471385776996613,
0.3542535603046417
],
[
0.25,
0.25,
0.5
],
[
0.25,
0.75,
0
],
[
0.8259620666503906,
0.08668345957994461,
0.4145282208919525
],
[
0.174037903547287,
0.08668345957994461,
0.08547177165746689
],
[
0.174037903547287,
0.913316547870636,
0.5854717493057251
],
[
0.8259620666503906,
0.913316547870636,
0.9145282506942749
],
[
0.9270004034042358,
0.25528615713119507,
0.8542535305023193
],
[
0.07299960404634476,
0.25528615713119507,
0.6457464694976807
],
[
0.07299960404634476,
0.7447138428688049,
0.14574645459651947
],
[
0.9270004034042358,
0.7447138428688049,
0.3542535603046417
],
[
0.75,
0.75,
0.5
],
[
0.75,
0.25,
0
],
[
0.325962096452713,
0.586683452129364,
0.4145282208919525
],
[
0.6740379333496094,
0.586683452129364,
0.08547177165746689
],
[
0.6740379333496094,
0.413316547870636,
0.5854717493057251
],
[
0.325962096452713,
0.413316547870636,
0.9145282506942749
],
[
0.5,
0.6030527949333191,
0.25
],
[
0.5,
0.3969471752643585,
0.75
],
[
0.6506072282791138,
0.06585342437028885,
0.5491355657577515
],
[
0.34939274191856384,
0.06585342437028885,
0.9508644342422485
],
[
0.34939274191856384,
0.9341465830802917,
0.4508644640445709
],
[
0.6506072282791138,
0.9341465830802917,
0.049135539680719376
],
[
0,
0.10305280983448029,
0.25
],
[
0,
0.8969472050666809,
0.75
],
[
0.15060725808143616,
0.5658534169197083,
0.5491355657577515
],
[
0.8493927717208862,
0.5658534169197083,
0.9508644342422485
],
[
0.8493927717208862,
0.43414658308029175,
0.4508644640445709
],
[
0.15060725808143616,
0.43414658308029175,
0.049135539680719376
]
] |
{
"a": 10.716964721679688,
"b": 6.673965930938721,
"c": 6.307239055633545,
"alpha": 90,
"beta": 120.90227508544922,
"gamma": 90
}
| 15
|
Ni5Ge3
|
hard_negative
| false
| null | 0
| 0
| -0.273143
| true
|
[
"metallic"
] | null |
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