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-1186521
|
[
"Pm",
"Ho"
] |
[
61,
61,
61,
61,
61,
61,
67,
67
] | 8
| 2
|
[
[
0.33541780710220337,
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0.75
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0.8322911262512207,
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0.25
],
[
0.3333333432674408,
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]
] |
{
"a": 7.387671947479248,
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"c": 5.770274639129639,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Ho
|
hard_negative
| false
| null | 0
| 0.02106
| 0.02106
| true
|
[
"metallic"
] | null |
mp-1186524
|
[
"Pr",
"Dy"
] |
[
59,
59,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
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0.75
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0.8360081315040588,
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0.8360081315040588,
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0.6720162630081177,
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0.8360081315040588,
0.25
],
[
0.16399186849594116,
0.3279837369918823,
0.25
]
] |
{
"a": 7.312625885009766,
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"c": 5.834338665008545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrDy3
|
hard_negative
| false
| null | 0
| 0.013651
| 0.013651
| true
|
[
"metallic"
] | null |
mp-1186525
|
[
"Pr",
"Er"
] |
[
59,
59,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.6666666865348816,
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0.3333333432674408,
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0.835467517375946,
0.25
],
[
0.16453249752521515,
0.3290649950504303,
0.25
]
] |
{
"a": 7.26237154006958,
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"c": 5.721513748168945,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrEr3
|
hard_negative
| false
| null | 0
| 0.023841
| 0.023841
| true
|
[
"metallic"
] | null |
mp-1186527
|
[
"Nd",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
60,
60
] | 8
| 2
|
[
[
0.16662849485874176,
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0.25
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[
0.16662849485874176,
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0.6666666865348816,
0.75
],
[
0.6666666865348816,
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0.25
]
] |
{
"a": 7.471610069274902,
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"c": 5.846614837646484,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Nd
|
hard_negative
| false
| null | 0
| 0.025454
| 0.025454
| true
|
[
"metallic"
] | null |
mp-1186531
|
[
"Pr",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
59,
59
] | 8
| 2
|
[
[
0.3331942856311798,
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0.75
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[
0.8334028720855713,
0.1665971428155899,
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0.6668056845664978,
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0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 7.491514205932617,
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"c": 5.86349630355835,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Pr
|
hard_negative
| false
| null | 0
| 0.030121
| 0.030121
| true
|
[
"metallic"
] | null |
mp-1186539
|
[
"Ag",
"Pm"
] |
[
61,
61,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
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0.2996821105480194,
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0.8501589298248291,
0.25
],
[
0.1498410552740097,
0.2996821105480194,
0.25
]
] |
{
"a": 6.454862117767334,
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"c": 4.808811664581299,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmAg3
|
hard_negative
| false
| null | 0
| 0
| -0.204133
| true
|
[
"metallic"
] | null |
mp-1186541
|
[
"Pm",
"Sm"
] |
[
61,
61,
61,
61,
61,
61,
62,
62
] | 8
| 2
|
[
[
0.333381325006485,
0.1666906625032425,
0.75
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[
0.8333093523979187,
0.1666906625032425,
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0.6666186451911926,
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0.1666906625032425,
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0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 7.438765525817871,
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"c": 5.825067043304443,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Sm
|
hard_negative
| false
| null | 0
| 0.02347
| 0.02347
| true
|
[
"metallic"
] | null |
mp-1186542
|
[
"Pm",
"Tm"
] |
[
61,
61,
61,
61,
61,
61,
69,
69
] | 8
| 2
|
[
[
0.33547741174697876,
0.16773870587348938,
0.75
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[
0.8322612643241882,
0.16773870587348938,
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0.8322612643241882,
0.6645225882530212,
0.75
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0.6645225882530212,
0.8322612643241882,
0.25
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0.16773870587348938,
0.8322612643241882,
0.25
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0.16773870587348938,
0.33547741174697876,
0.25
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.366974830627441,
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"c": 5.764088153839111,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Tm
|
hard_negative
| false
| null | 0
| 0.022029
| 0.020283
| true
|
[
"metallic"
] | null |
mp-1186543
|
[
"Y",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
39,
39
] | 8
| 2
|
[
[
0.3334173858165741,
0.16670869290828705,
0.75
],
[
0.8332912921905518,
0.16670869290828705,
0.75
],
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0.8332912921905518,
0.6665825843811035,
0.75
],
[
0.6665825843811035,
0.8332912921905518,
0.25
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0.16670869290828705,
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0.25
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0.16670869290828705,
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 7.42552375793457,
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"c": 5.812244415283203,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Y
|
hard_negative
| false
| null | 0
| 0.029007
| 0.029007
| true
|
[
"metallic"
] | null |
mp-1186544
|
[
"Zr",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
40,
40
] | 8
| 2
|
[
[
0.3437950015068054,
0.1718975007534027,
0.75
],
[
0.8281025290489197,
0.1718975007534027,
0.75
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0.1718975007534027,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.103489875793457,
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"c": 5.745102882385254,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Zr
|
hard_negative
| false
| null | 0
| 0.131549
| 0.131549
| true
|
[
"metallic"
] | null |
mp-1186546
|
[
"Zn",
"Pm"
] |
[
61,
61,
61,
61,
61,
61,
30,
30
] | 8
| 2
|
[
[
0.35763850808143616,
0.17881925404071808,
0.75
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[
0.8211807608604431,
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0.75
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0.8211807608604431,
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0.6423615217208862,
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0.17881925404071808,
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],
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0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.049520015716553,
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"c": 5.208977699279785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Zn
|
hard_negative
| false
| null | 0
| 0.033476
| -0.078919
| true
|
[
"metallic"
] | null |
mp-1186547
|
[
"Pr",
"Eu"
] |
[
59,
59,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
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0.338672012090683,
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0.75
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0.8306639790534973,
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0.8306639790534973,
0.6613280177116394,
0.75
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0.6613280177116394,
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0.25
],
[
0.1693360060453415,
0.8306639790534973,
0.25
],
[
0.1693360060453415,
0.338672012090683,
0.25
]
] |
{
"a": 7.753042221069336,
"b": 7.753042221069336,
"c": 6.259771823883057,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrEu3
|
hard_negative
| false
| null | 0
| 0.054206
| 0.054206
| true
|
[
"metallic"
] | null |
mp-1186548
|
[
"Pm",
"Bi"
] |
[
61,
61,
83,
83,
83,
83,
83,
83
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
],
[
0.3333333432674408,
0.6666666865348816,
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0.3498310446739197,
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0.75
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[
0.8250845074653625,
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0.75
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0.8250845074653625,
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0.75
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0.6501689553260803,
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0.25
],
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0.17491552233695984,
0.8250845074653625,
0.25
],
[
0.17491552233695984,
0.3498310446739197,
0.25
]
] |
{
"a": 6.896903038024902,
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"c": 6.001842975616455,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmBi3
|
hard_negative
| false
| null | 0
| 0.020669
| -0.439253
| true
|
[
"metallic"
] | null |
mp-1186554
|
[
"Pm",
"Eu"
] |
[
61,
61,
61,
61,
61,
61,
63,
63
] | 8
| 2
|
[
[
0.32675498723983765,
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0.75
],
[
0.8366224765777588,
0.16337749361991882,
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0.6732450127601624,
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0.3333333432674408,
0.25
],
[
0.3333333432674408,
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0.75
]
] |
{
"a": 7.418390274047852,
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"c": 5.988935947418213,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pm3Eu
|
hard_negative
| false
| null | 0
| 0.069209
| 0.069209
| true
|
[
"metallic"
] | null |
mp-1186561
|
[
"Cd",
"Pm"
] |
[
61,
61,
48,
48,
48,
48,
48,
48
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.8421974778175354,
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0.25
],
[
0.1578024923801422,
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0.25
]
] |
{
"a": 6.735536575317383,
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"c": 4.947120666503906,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmCd3
|
hard_negative
| false
| null | 0
| 0.000359
| -0.348216
| true
|
[
"metallic"
] | null |
mp-1186565
|
[
"Pm",
"Dy"
] |
[
61,
61,
66,
66,
66,
66,
66,
66
] | 8
| 2
|
[
[
0.3333333432674408,
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0.16585463285446167,
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],
[
0.33170926570892334,
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0.75
]
] |
{
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"c": 5.686964511871338,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmDy3
|
hard_negative
| false
| null | 0
| 0.016163
| 0.016163
| true
|
[
"metallic"
] | null |
mp-1186568
|
[
"Pm",
"Er"
] |
[
61,
61,
68,
68,
68,
68,
68,
68
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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0.16494935750961304,
0.75
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[
0.3298987150192261,
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0.75
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{
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"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmEr3
|
hard_negative
| false
| null | 0
| 0.005687
| 0.005687
| true
|
[
"metallic"
] | null |
mp-1186572
|
[
"Pm",
"Eu"
] |
[
61,
61,
63,
63,
63,
63,
63,
63
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.8304460048675537,
0.25
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0.1695539951324463,
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0.25
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{
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}
| 194
|
PmEu3
|
hard_negative
| false
| null | 0
| 0.06475
| 0.06475
| true
|
[
"metallic"
] | null |
mp-1186578
|
[
"Pm",
"Np"
] |
[
61,
61,
61,
61,
61,
61,
93,
93
] | 8
| 2
|
[
[
0.1692200005054474,
0.3384400010108948,
0.25
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0.1692200005054474,
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0.3384400010108948,
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0.6666666865348816,
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] |
{
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}
| 194
|
Pm3Np
|
hard_negative
| false
| null | 0
| 0.387695
| 0.387695
| true
|
[
"metallic"
] | null |
mp-1186581
|
[
"Ge",
"Pm"
] |
[
61,
61,
32,
32,
32,
32,
32,
32
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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0.14441287517547607,
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0.8555871248245239,
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] |
{
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}
| 194
|
PmGe3
|
hard_negative
| false
| null | 0
| 0
| -0.383558
| true
|
[
"metallic"
] | null |
mp-1186605
|
[
"Pm",
"Lu"
] |
[
61,
61,
71,
71,
71,
71,
71,
71
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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[
0.32904261350631714,
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] |
{
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}
| 194
|
PmLu3
|
hard_negative
| false
| null | 0
| 0
| -0.008689
| true
|
[
"metallic"
] | null |
mp-1186612
|
[
"Mg",
"Pm"
] |
[
61,
61,
12,
12,
12,
12,
12,
12
] | 8
| 2
|
[
[
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0.75
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0.6666666865348816,
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0.3221885859966278,
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[
0.6778113842010498,
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] |
{
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}
| 194
|
PmMg3
|
hard_negative
| false
| null | 0
| 0.037669
| -0.058459
| true
|
[
"metallic"
] | null |
mp-1186625
|
[
"Mn",
"Pm"
] |
[
61,
61,
25,
25,
25,
25,
25,
25
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.7089380025863647,
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0.8544690012931824,
0.25
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[
0.14553099870681763,
0.29106199741363525,
0.25
]
] |
{
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}
| 194
|
PmMn3
|
hard_negative
| false
| null | 0
| 0.360535
| 0.360535
| true
|
[
"metallic"
] | null |
mp-1186636
|
[
"Rh",
"Pm"
] |
[
61,
61,
45,
45,
45,
45,
45,
45
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.8466906547546387,
0.25
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[
0.15330931544303894,
0.3066186308860779,
0.25
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] |
{
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"c": 4.5900559425354,
"alpha": 90,
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}
| 194
|
PmRh3
|
hard_negative
| false
| null | 0
| 0.164599
| -0.39282
| true
|
[
"metallic"
] | null |
mp-1186638
|
[
"S",
"Pm"
] |
[
61,
61,
16,
16,
16,
16,
16,
16
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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0.3333333432674408,
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0.25
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[
0.17588749527931213,
0.35177499055862427,
0.25
]
] |
{
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"c": 5.675249099731445,
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}
| 194
|
PmS3
|
hard_negative
| false
| null | 0
| 0.374599
| -1.141467
| true
|
[
"sulfide",
"metallic"
] | null |
mp-1186647
|
[
"Pm",
"Sm"
] |
[
61,
61,
62,
62,
62,
62,
62,
62
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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0.16653324663639069,
0.75
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[
0.33306649327278137,
0.16653324663639069,
0.75
]
] |
{
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"c": 5.80893611907959,
"alpha": 90,
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"gamma": 120
}
| 194
|
PmSm3
|
hard_negative
| false
| null | 0
| 0.02198
| 0.02198
| true
|
[
"metallic"
] | null |
mp-1186668
|
[
"Pm",
"Tm"
] |
[
61,
61,
69,
69,
69,
69,
69,
69
] | 8
| 2
|
[
[
0.3333333432674408,
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0.75
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0.6666666865348816,
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0.25
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0.1647176593542099,
0.75
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[
0.3294353187084198,
0.1647176593542099,
0.75
]
] |
{
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"c": 5.733347415924072,
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"gamma": 120
}
| 194
|
PmTm3
|
hard_negative
| false
| null | 0
| 0
| -0.005237
| true
|
[
"metallic"
] | null |
mp-1186676
|
[
"Y",
"Pm"
] |
[
61,
61,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0.6666666865348816,
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0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
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0.33120858669281006,
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0.75
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0.25
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0.834395706653595,
0.25
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[
0.16560429334640503,
0.33120858669281006,
0.25
]
] |
{
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"c": 5.888765335083008,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PmY3
|
hard_negative
| false
| null | 0
| 0.009372
| 0.009372
| true
|
[
"metallic"
] | null |
mp-1186700
|
[
"Br",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
35,
35
] | 8
| 2
|
[
[
0.33897000551223755,
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0.75
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0.8305150270462036,
0.16948500275611877,
0.75
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0.6610299944877625,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
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0.75
]
] |
{
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"c": 5.597815036773682,
"alpha": 90,
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"gamma": 120
}
| 194
|
Pr3Br
|
hard_negative
| false
| null | 0
| 0.514596
| -0.264665
| true
|
[
"halide",
"metallic"
] | null |
mp-1186701
|
[
"Pr",
"Au"
] |
[
59,
59,
59,
59,
59,
59,
79,
79
] | 8
| 2
|
[
[
0.35408899188041687,
0.17704449594020844,
0.75
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0.8229554891586304,
0.17704449594020844,
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0.6459109783172607,
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0.6459109783172607,
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0.17704449594020844,
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0.17704449594020844,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
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0.75
]
] |
{
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"c": 5.385903835296631,
"alpha": 90,
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}
| 194
|
Pr3Au
|
hard_negative
| false
| null | 0
| 0.188774
| -0.207314
| true
|
[
"metallic"
] | null |
mp-1186704
|
[
"Ag",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
47,
47
] | 8
| 2
|
[
[
0.35117000341415405,
0.17558500170707703,
0.75
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0.8244150280952454,
0.17558500170707703,
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0.3333333432674408,
0.25
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[
0.3333333432674408,
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]
] |
{
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"c": 5.38850212097168,
"alpha": 90,
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"gamma": 120
}
| 194
|
Pr3Ag
|
hard_negative
| false
| null | 0
| 0.149047
| 0.03315
| true
|
[
"metallic"
] | null |
mp-1186713
|
[
"Pr",
"Dy"
] |
[
59,
59,
59,
59,
59,
59,
66,
66
] | 8
| 2
|
[
[
0.3359713554382324,
0.1679856777191162,
0.75
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[
0.8320143222808838,
0.1679856777191162,
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0.8320143222808838,
0.6640286445617676,
0.75
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0.6640286445617676,
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0.25
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0.1679856777191162,
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0.6666666865348816,
0.3333333432674408,
0.25
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[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
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"c": 5.873983383178711,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Dy
|
hard_negative
| false
| null | 0
| 0.040805
| 0.040805
| true
|
[
"metallic"
] | null |
mp-1186714
|
[
"Sm",
"Eu"
] |
[
62,
62,
62,
62,
62,
62,
63,
63
] | 8
| 2
|
[
[
0.32753199338912964,
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0.75
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[
0.8362339735031128,
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0.75
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0.8362339735031128,
0.6724680066108704,
0.75
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[
0.6724680066108704,
0.8362339735031128,
0.25
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[
0.16376599669456482,
0.8362339735031128,
0.25
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[
0.16376599669456482,
0.32753199338912964,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.406456470489502,
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"c": 5.968568801879883,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Eu
|
hard_negative
| false
| null | 0
| 0.076258
| 0.076258
| true
|
[
"metallic"
] | null |
mp-1186720
|
[
"Pr",
"Ho"
] |
[
59,
59,
59,
59,
59,
59,
67,
67
] | 8
| 2
|
[
[
0.33628174662590027,
0.16814087331295013,
0.75
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[
0.8318591117858887,
0.16814087331295013,
0.75
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[
0.8318591117858887,
0.6637182831764221,
0.75
],
[
0.6637182831764221,
0.8318591117858887,
0.25
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[
0.16814087331295013,
0.8318591117858887,
0.25
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[
0.16814087331295013,
0.33628174662590027,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.470635890960693,
"b": 7.470635890960693,
"c": 5.894463539123535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Ho
|
hard_negative
| false
| null | 0
| 0.041276
| 0.041276
| true
|
[
"metallic"
] | null |
mp-1186721
|
[
"Pr",
"Lu"
] |
[
59,
59,
59,
59,
59,
59,
71,
71
] | 8
| 2
|
[
[
0.3387939929962158,
0.1693969964981079,
0.75
],
[
0.8306030035018921,
0.1693969964981079,
0.75
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[
0.8306030035018921,
0.6612060070037842,
0.75
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[
0.6612060070037842,
0.8306030035018921,
0.25
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[
0.1693969964981079,
0.8306030035018921,
0.25
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[
0.1693969964981079,
0.3387939929962158,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.464366436004639,
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"c": 5.855976581573486,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Lu
|
hard_negative
| false
| null | 0
| 0.033373
| 0.033373
| true
|
[
"metallic"
] | null |
mp-1186730
|
[
"Sc",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
21,
21
] | 8
| 2
|
[
[
0.3423512876033783,
0.17117564380168915,
0.75
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[
0.8288243412971497,
0.6576486825942993,
0.75
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[
0.8288243412971497,
0.17117564380168915,
0.75
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[
0.6576486825942993,
0.8288243412971497,
0.25
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[
0.17117564380168915,
0.8288243412971497,
0.25
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[
0.17117564380168915,
0.3423512876033783,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.3550286293029785,
"b": 7.3550286293029785,
"c": 5.762073040008545,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Sc
|
hard_negative
| false
| null | 0
| 0.067406
| 0.067406
| true
|
[
"metallic"
] | null |
mp-1186731
|
[
"Si",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
14,
14
] | 8
| 2
|
[
[
0.18255800008773804,
0.3651160001754761,
0.25
],
[
0.6348839998245239,
0.817441999912262,
0.25
],
[
0.18255800008773804,
0.817441999912262,
0.25
],
[
0.817441999912262,
0.6348839998245239,
0.75
],
[
0.3651160001754761,
0.18255800008773804,
0.75
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[
0.817441999912262,
0.18255800008773804,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.152283668518066,
"b": 7.152283668518066,
"c": 5.130277156829834,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Si
|
hard_negative
| false
| null | 0
| 0.156097
| -0.201846
| true
|
[
"metallic"
] | null |
mp-1186732
|
[
"Pr",
"Pa"
] |
[
59,
59,
59,
59,
59,
59,
91,
91
] | 8
| 2
|
[
[
0.17005500197410583,
0.34011000394821167,
0.25
],
[
0.17005500197410583,
0.8299450278282166,
0.25
],
[
0.6598899960517883,
0.8299450278282166,
0.25
],
[
0.8299450278282166,
0.6598899960517883,
0.75
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[
0.8299450278282166,
0.17005500197410583,
0.75
],
[
0.34011000394821167,
0.17005500197410583,
0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.184853553771973,
"b": 7.184853553771973,
"c": 5.904271125793457,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Pa
|
hard_negative
| false
| null | 0
| 0.32117
| 0.32117
| true
|
[
"metallic"
] | null |
mp-1186740
|
[
"Zn",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
30,
30
] | 8
| 2
|
[
[
0.3535799980163574,
0.1767899990081787,
0.75
],
[
0.8232100009918213,
0.1767899990081787,
0.75
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[
0.8232100009918213,
0.6464200019836426,
0.75
],
[
0.6464200019836426,
0.8232100009918213,
0.25
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[
0.1767899990081787,
0.8232100009918213,
0.25
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[
0.1767899990081787,
0.3535799980163574,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.135284423828125,
"b": 7.135284423828125,
"c": 5.406351089477539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Zn
|
hard_negative
| false
| null | 0
| 0.118506
| -0.031001
| true
|
[
"metallic"
] | null |
mp-1186741
|
[
"Pr",
"Tm"
] |
[
59,
59,
59,
59,
59,
59,
69,
69
] | 8
| 2
|
[
[
0.33803683519363403,
0.16901841759681702,
0.75
],
[
0.8309816122055054,
0.16901841759681702,
0.75
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[
0.8309816122055054,
0.661963164806366,
0.75
],
[
0.661963164806366,
0.8309816122055054,
0.25
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[
0.16901841759681702,
0.8309816122055054,
0.25
],
[
0.16901841759681702,
0.33803683519363403,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.471707820892334,
"b": 7.471707820892334,
"c": 5.887801170349121,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Tm
|
hard_negative
| false
| null | 0
| 0.036455
| 0.036455
| true
|
[
"metallic"
] | null |
mp-1186743
|
[
"Zr",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
40,
40
] | 8
| 2
|
[
[
0.34424498677253723,
0.17212249338626862,
0.75
],
[
0.8278775215148926,
0.17212249338626862,
0.75
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[
0.8278775215148926,
0.6557549834251404,
0.75
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[
0.6557549834251404,
0.8278775215148926,
0.25
],
[
0.17212249338626862,
0.8278775215148926,
0.25
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[
0.17212249338626862,
0.34424498677253723,
0.25
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[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.16879415512085,
"b": 7.16879415512085,
"c": 5.8625969886779785,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Zr
|
hard_negative
| false
| null | 0
| 0.160692
| 0.160692
| true
|
[
"metallic"
] | null |
mp-1186752
|
[
"Pr",
"Ir"
] |
[
59,
59,
77,
77,
77,
77,
77,
77
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
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[
0.2981429994106293,
0.14907149970531464,
0.75
],
[
0.8509284853935242,
0.14907149970531464,
0.75
],
[
0.8509284853935242,
0.7018569707870483,
0.75
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[
0.7018569707870483,
0.8509284853935242,
0.25
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[
0.14907149970531464,
0.8509284853935242,
0.25
],
[
0.14907149970531464,
0.2981429994106293,
0.25
]
] |
{
"a": 6.045278072357178,
"b": 6.045278072357178,
"c": 4.670051097869873,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrIr3
|
hard_negative
| false
| null | 0
| 0.401787
| -0.16738
| true
|
[
"metallic"
] | null |
mp-1186754
|
[
"In",
"Pr"
] |
[
59,
59,
59,
59,
59,
59,
49,
49
] | 8
| 2
|
[
[
0.17678023874759674,
0.3535604774951935,
0.25
],
[
0.17678023874759674,
0.8232197761535645,
0.25
],
[
0.6464394927024841,
0.8232197761535645,
0.25
],
[
0.8232197761535645,
0.6464394927024841,
0.75
],
[
0.8232197761535645,
0.17678023874759674,
0.75
],
[
0.3535604774951935,
0.17678023874759674,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 7.223361015319824,
"b": 7.223361015319824,
"c": 5.639405727386475,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3In
|
hard_negative
| false
| null | 0
| 0.00978
| -0.349407
| true
|
[
"metallic"
] | null |
mp-1186776
|
[
"Sr",
"Tl"
] |
[
38,
38,
81,
81,
81,
81,
81,
81
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.31416767835617065,
0.15708383917808533,
0.75
],
[
0.8429161310195923,
0.15708383917808533,
0.75
],
[
0.8429161310195923,
0.6858323216438293,
0.75
],
[
0.6858323216438293,
0.8429161310195923,
0.25
],
[
0.15708383917808533,
0.8429161310195923,
0.25
],
[
0.15708383917808533,
0.31416767835617065,
0.25
]
] |
{
"a": 7.146480560302734,
"b": 7.146480560302734,
"c": 5.506145000457764,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrTl3
|
hard_negative
| false
| null | 0
| 0.021081
| -0.30281
| true
|
[
"metallic"
] | null |
mp-1186780
|
[
"Sr",
"Yb"
] |
[
38,
38,
70,
70,
70,
70,
70,
70
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3176336884498596,
0.1588168442249298,
0.75
],
[
0.8411831259727478,
0.1588168442249298,
0.75
],
[
0.8411831259727478,
0.6823663115501404,
0.75
],
[
0.6823663115501404,
0.8411831259727478,
0.25
],
[
0.1588168442249298,
0.8411831259727478,
0.25
],
[
0.1588168442249298,
0.3176336884498596,
0.25
]
] |
{
"a": 7.3534440994262695,
"b": 7.3534440994262695,
"c": 5.8840508460998535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrYb3
|
hard_negative
| false
| null | 0
| 0.20517
| 0.20517
| true
|
[
"metallic"
] | null |
mp-1186781
|
[
"Sr",
"Sn"
] |
[
38,
38,
50,
50,
50,
50,
50,
50
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.14549992978572845,
0.2909998595714569,
0.25
],
[
0.7090001106262207,
0.8545000553131104,
0.25
],
[
0.14549992978572845,
0.8545000553131104,
0.25
],
[
0.8545000553131104,
0.7090001106262207,
0.75
],
[
0.2909998595714569,
0.14549992978572845,
0.75
],
[
0.8545000553131104,
0.14549992978572845,
0.75
]
] |
{
"a": 7.025137901306152,
"b": 7.025137901306152,
"c": 5.602480411529541,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrSn3
|
hard_negative
| false
| null | 0
| 0.033263
| -0.377932
| true
|
[
"metallic"
] | null |
mp-1186782
|
[
"Sr",
"Th"
] |
[
38,
38,
90,
90,
90,
90,
90,
90
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3216339945793152,
0.1608169972896576,
0.75
],
[
0.83918297290802,
0.1608169972896576,
0.75
],
[
0.83918297290802,
0.6783660054206848,
0.75
],
[
0.6783660054206848,
0.83918297290802,
0.25
],
[
0.1608169972896576,
0.83918297290802,
0.25
],
[
0.1608169972896576,
0.3216339945793152,
0.25
]
] |
{
"a": 7.376959800720215,
"b": 7.376959800720215,
"c": 5.974947929382324,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SrTh3
|
hard_negative
| false
| null | 0
| 0.326427
| 0.326427
| true
|
[
"metallic"
] | null |
mp-1186784
|
[
"Y",
"Pr"
] |
[
59,
59,
39,
39,
39,
39,
39,
39
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.835662305355072,
0.16433769464492798,
0.75
],
[
0.32867538928985596,
0.16433769464492798,
0.75
],
[
0.16433769464492798,
0.32867538928985596,
0.25
],
[
0.671324610710144,
0.835662305355072,
0.25
],
[
0.16433769464492798,
0.835662305355072,
0.25
],
[
0.835662305355072,
0.671324610710144,
0.75
]
] |
{
"a": 7.380823135375977,
"b": 7.380823135375977,
"c": 5.916224956512451,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PrY3
|
hard_negative
| false
| null | 0
| 0.021134
| 0.021134
| true
|
[
"metallic"
] | null |
mp-1186794
|
[
"Pr",
"Gd"
] |
[
59,
59,
59,
59,
59,
59,
64,
64
] | 8
| 2
|
[
[
0.33786752820014954,
0.16893376410007477,
0.75
],
[
0.8310662508010864,
0.16893376410007477,
0.75
],
[
0.8310662508010864,
0.6621324419975281,
0.75
],
[
0.6621324419975281,
0.8310662508010864,
0.25
],
[
0.16893376410007477,
0.8310662508010864,
0.25
],
[
0.16893376410007477,
0.33786752820014954,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.498849868774414,
"b": 7.498849868774414,
"c": 6.041028022766113,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pr3Gd
|
hard_negative
| false
| null | 0
| 0.614815
| 0.614815
| true
|
[
"metallic"
] | null |
mp-1186809
|
[
"Al",
"Pu"
] |
[
94,
94,
13,
13,
13,
13,
13,
13
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3004526197910309,
0.15022630989551544,
0.75
],
[
0.8497737050056458,
0.15022630989551544,
0.75
],
[
0.8497737050056458,
0.6995473504066467,
0.75
],
[
0.6995473504066467,
0.8497737050056458,
0.25
],
[
0.15022630989551544,
0.8497737050056458,
0.25
],
[
0.15022630989551544,
0.3004526197910309,
0.25
]
] |
{
"a": 6.215200424194336,
"b": 6.215200424194336,
"c": 4.637057781219482,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuAl3
|
hard_negative
| false
| null | 0
| 0.003167
| -0.403848
| true
|
[
"metallic"
] | null |
mp-1186810
|
[
"H",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
1,
1
] | 8
| 2
|
[
[
0.18337349593639374,
0.3667469918727875,
0.25
],
[
0.6332529783248901,
0.8166264891624451,
0.25
],
[
0.18337349593639374,
0.8166264891624451,
0.25
],
[
0.8166264891624451,
0.6332529783248901,
0.75
],
[
0.3667469918727875,
0.18337349593639374,
0.75
],
[
0.8166264891624451,
0.18337349593639374,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.045690059661865,
"b": 6.045690059661865,
"c": 3.355786085128784,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3H
|
hard_negative
| false
| null | 0
| 0.496995
| 0.269811
| true
|
[
"metallic"
] | null |
mp-1186811
|
[
"Mg",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
12,
12
] | 8
| 2
|
[
[
0.3360939919948578,
0.1680469959974289,
0.75
],
[
0.8319529891014099,
0.1680469959974289,
0.75
],
[
0.8319529891014099,
0.6639059782028198,
0.75
],
[
0.1680469959974289,
0.3360939919948578,
0.25
],
[
0.1680469959974289,
0.8319529891014099,
0.25
],
[
0.6639059782028198,
0.8319529891014099,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.710348129272461,
"b": 6.710348129272461,
"c": 5.382565021514893,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3Mg
|
hard_negative
| false
| null | 0
| 0.212888
| 0.212888
| true
|
[
"metallic"
] | null |
mp-1186817
|
[
"Zr",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
40,
40
] | 8
| 2
|
[
[
0.33807700872421265,
0.16903850436210632,
0.75
],
[
0.8309615254402161,
0.16903850436210632,
0.75
],
[
0.8309615254402161,
0.6619229912757874,
0.75
],
[
0.6619229912757874,
0.8309615254402161,
0.25
],
[
0.16903850436210632,
0.8309615254402161,
0.25
],
[
0.16903850436210632,
0.33807700872421265,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.533377647399902,
"b": 6.533377647399902,
"c": 5.393046855926514,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3Zr
|
hard_negative
| false
| null | 0
| 0.205181
| 0.205181
| true
|
[
"metallic"
] | null |
mp-1186818
|
[
"Th",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
90,
90
] | 8
| 2
|
[
[
0.32704299688339233,
0.16352149844169617,
0.75
],
[
0.8364784717559814,
0.16352149844169617,
0.75
],
[
0.8364784717559814,
0.6729570031166077,
0.75
],
[
0.6729570031166077,
0.8364784717559814,
0.25
],
[
0.16352149844169617,
0.8364784717559814,
0.25
],
[
0.16352149844169617,
0.32704299688339233,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.895959854125977,
"b": 6.895959854125977,
"c": 5.439355850219727,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3Th
|
hard_negative
| false
| null | 0
| 0.209383
| 0.209383
| true
|
[
"metallic"
] | null |
mp-1186821
|
[
"I",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
53,
53
] | 8
| 2
|
[
[
0.3272041380405426,
0.1636020690202713,
0.75
],
[
0.8363979458808899,
0.1636020690202713,
0.75
],
[
0.8363979458808899,
0.672795832157135,
0.75
],
[
0.672795832157135,
0.8363979458808899,
0.25
],
[
0.1636020690202713,
0.8363979458808899,
0.25
],
[
0.1636020690202713,
0.3272041380405426,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.7018585205078125,
"b": 6.7018585205078125,
"c": 5.744463920593262,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3I
|
hard_negative
| false
| null | 0
| 0.743665
| 0.318277
| true
|
[
"halide",
"metallic"
] | null |
mp-1186823
|
[
"Pt",
"Pu"
] |
[
94,
94,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3247721195220947,
0.16238605976104736,
0.75
],
[
0.8376139402389526,
0.16238605976104736,
0.75
],
[
0.8376139402389526,
0.6752278804779053,
0.75
],
[
0.6752278804779053,
0.8376139402389526,
0.25
],
[
0.16238605976104736,
0.8376139402389526,
0.25
],
[
0.16238605976104736,
0.3247721195220947,
0.25
]
] |
{
"a": 5.824117660522461,
"b": 5.824117660522461,
"c": 4.856813907623291,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuPt3
|
hard_negative
| false
| null | 0
| 0.037044
| -0.561085
| true
|
[
"metallic"
] | null |
mp-1186833
|
[
"Mn",
"Pu"
] |
[
94,
94,
25,
25,
25,
25,
25,
25
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16468949615955353,
0.32937899231910706,
0.25
],
[
0.6706209778785706,
0.8353105187416077,
0.25
],
[
0.16468949615955353,
0.8353105187416077,
0.25
],
[
0.8353105187416077,
0.6706209778785706,
0.75
],
[
0.32937899231910706,
0.16468949615955353,
0.75
],
[
0.8353105187416077,
0.16468949615955353,
0.75
]
] |
{
"a": 5.22939920425415,
"b": 5.22939920425415,
"c": 4.242847919464111,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuMn3
|
hard_negative
| false
| null | 0
| 0.354695
| 0.354695
| true
|
[
"metallic"
] | null |
mp-1186836
|
[
"Zn",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
30,
30
] | 8
| 2
|
[
[
0.17250250279903412,
0.34500500559806824,
0.25
],
[
0.6549950242042542,
0.8274974822998047,
0.25
],
[
0.17250250279903412,
0.8274974822998047,
0.25
],
[
0.8274974822998047,
0.6549950242042542,
0.75
],
[
0.34500500559806824,
0.17250250279903412,
0.75
],
[
0.8274974822998047,
0.17250250279903412,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.481375217437744,
"b": 6.481375217437744,
"c": 5.2298150062561035,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3Zn
|
hard_negative
| false
| null | 0
| 0.460846
| 0.430003
| true
|
[
"metallic"
] | null |
mp-1186840
|
[
"Au",
"Pu"
] |
[
94,
94,
94,
94,
94,
94,
79,
79
] | 8
| 2
|
[
[
0.17230099439620972,
0.34460198879241943,
0.25
],
[
0.6553980112075806,
0.8276990056037903,
0.25
],
[
0.17230099439620972,
0.8276990056037903,
0.25
],
[
0.8276990056037903,
0.6553980112075806,
0.75
],
[
0.34460198879241943,
0.17230099439620972,
0.75
],
[
0.8276990056037903,
0.17230099439620972,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.593008518218994,
"b": 6.593008518218994,
"c": 5.326383113861084,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Pu3Au
|
hard_negative
| false
| null | 0
| 0.033153
| -0.154465
| true
|
[
"metallic"
] | null |
mp-1186841
|
[
"Rb",
"Dy"
] |
[
37,
37,
37,
37,
37,
37,
66,
66
] | 8
| 2
|
[
[
0.34461700916290283,
0.17230850458145142,
0.75
],
[
0.8276914954185486,
0.17230850458145142,
0.75
],
[
0.8276914954185486,
0.6553829908370972,
0.75
],
[
0.6553829908370972,
0.8276914954185486,
0.25
],
[
0.17230850458145142,
0.8276914954185486,
0.25
],
[
0.17230850458145142,
0.34461700916290283,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 9.081585884094238,
"b": 9.081585884094238,
"c": 7.46682596206665,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Dy
|
hard_negative
| false
| null | 0
| 0.633603
| 0.633603
| true
|
[
"metallic"
] | null |
mp-1186844
|
[
"Cr",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
24,
24
] | 8
| 2
|
[
[
0.353736013174057,
0.1768680065870285,
0.75
],
[
0.8231319785118103,
0.1768680065870285,
0.75
],
[
0.8231319785118103,
0.6462640166282654,
0.75
],
[
0.6462640166282654,
0.8231319785118103,
0.25
],
[
0.1768680065870285,
0.8231319785118103,
0.25
],
[
0.1768680065870285,
0.353736013174057,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.895358085632324,
"b": 8.895358085632324,
"c": 6.974316120147705,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Cr
|
hard_negative
| false
| null | 0
| 0.691647
| 0.691647
| true
|
[
"metallic"
] | null |
mp-1186846
|
[
"Pt",
"Pb"
] |
[
78,
78,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.19182750582695007,
0.38365501165390015,
0.25
],
[
0.6163449883460999,
0.8081725239753723,
0.25
],
[
0.19182750582695007,
0.8081725239753723,
0.25
],
[
0.8081725239753723,
0.6163449883460999,
0.75
],
[
0.38365501165390015,
0.19182750582695007,
0.75
],
[
0.8081725239753723,
0.19182750582695007,
0.75
]
] |
{
"a": 8.522547721862793,
"b": 8.522547721862793,
"c": 3.8860039710998535,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PtPb3
|
hard_negative
| false
| null | 0
| 0.124667
| -0.064486
| true
|
[
"metallic"
] | null |
mp-1186849
|
[
"Ge",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
32,
32
] | 8
| 2
|
[
[
0.18561899662017822,
0.37123799324035645,
0.25
],
[
0.6287620067596436,
0.8143810033798218,
0.25
],
[
0.18561899662017822,
0.8143810033798218,
0.25
],
[
0.8143810033798218,
0.6287620067596436,
0.75
],
[
0.37123799324035645,
0.18561899662017822,
0.75
],
[
0.8143810033798218,
0.18561899662017822,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.727934837341309,
"b": 8.727934837341309,
"c": 6.383646011352539,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Ge
|
hard_negative
| false
| null | 0
| 0.303724
| 0.207865
| true
|
[
"metallic"
] | null |
mp-1186851
|
[
"Rb",
"Hf"
] |
[
37,
37,
37,
37,
37,
37,
72,
72
] | 8
| 2
|
[
[
0.35282599925994873,
0.17641299962997437,
0.75
],
[
0.8235870003700256,
0.17641299962997437,
0.75
],
[
0.8235870003700256,
0.6471740007400513,
0.75
],
[
0.6471740007400513,
0.8235870003700256,
0.25
],
[
0.17641299962997437,
0.8235870003700256,
0.25
],
[
0.17641299962997437,
0.35282599925994873,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.791218757629395,
"b": 8.791218757629395,
"c": 6.994636058807373,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Hf
|
hard_negative
| false
| null | 0
| 1.177914
| 1.177914
| true
|
[
"metallic"
] | null |
mp-1186858
|
[
"Rb",
"Nb"
] |
[
37,
37,
37,
37,
37,
37,
41,
41
] | 8
| 2
|
[
[
0.3573240041732788,
0.1786620020866394,
0.75
],
[
0.8213379979133606,
0.1786620020866394,
0.75
],
[
0.8213379979133606,
0.6426759958267212,
0.75
],
[
0.6426759958267212,
0.8213379979133606,
0.25
],
[
0.1786620020866394,
0.8213379979133606,
0.25
],
[
0.1786620020866394,
0.3573240041732788,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.758675575256348,
"b": 8.758675575256348,
"c": 6.884714126586914,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Nb
|
hard_negative
| false
| null | 0
| 1.186609
| 1.186609
| true
|
[
"metallic"
] | null |
mp-1186860
|
[
"Mg",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
12,
12
] | 8
| 2
|
[
[
0.35366299748420715,
0.17683149874210358,
0.75
],
[
0.8231685161590576,
0.6463369727134705,
0.75
],
[
0.8231685161590576,
0.17683149874210358,
0.75
],
[
0.17683149874210358,
0.8231685161590576,
0.25
],
[
0.17683149874210358,
0.35366299748420715,
0.25
],
[
0.6463369727134705,
0.8231685161590576,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 9.226346015930176,
"b": 9.226346015930176,
"c": 7.052787780761719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Mg
|
hard_negative
| false
| null | 0
| 0.184832
| 0.184832
| true
|
[
"metallic"
] | null |
mp-1186861
|
[
"Na",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
11,
11
] | 8
| 2
|
[
[
0.17299984395503998,
0.34599968791007996,
0.25
],
[
0.17299984395503998,
0.8270001411437988,
0.25
],
[
0.6540003418922424,
0.8270001411437988,
0.25
],
[
0.8270001411437988,
0.6540003418922424,
0.75
],
[
0.8270001411437988,
0.17299984395503998,
0.75
],
[
0.34599968791007996,
0.17299984395503998,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 9.600086212158203,
"b": 9.600086212158203,
"c": 7.657447338104248,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Na
|
hard_negative
| false
| null | 0
| 0.044445
| 0.044445
| true
|
[
"metallic"
] | null |
mp-1186866
|
[
"Rb",
"Ir"
] |
[
37,
37,
37,
37,
37,
37,
77,
77
] | 8
| 2
|
[
[
0.18856950104236603,
0.37713900208473206,
0.25
],
[
0.6228610277175903,
0.8114305138587952,
0.25
],
[
0.18856950104236603,
0.8114305138587952,
0.25
],
[
0.8114305138587952,
0.6228610277175903,
0.75
],
[
0.37713900208473206,
0.18856950104236603,
0.75
],
[
0.8114305138587952,
0.18856950104236603,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 8.260729789733887,
"b": 8.260729789733887,
"c": 5.456966876983643,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Ir
|
hard_negative
| false
| null | 0
| 0.791171
| 0.791171
| true
|
[
"metallic"
] | null |
mp-1186900
|
[
"Ge",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
32,
32
] | 8
| 2
|
[
[
0.3387799859046936,
0.1693899929523468,
0.75
],
[
0.8306099772453308,
0.1693899929523468,
0.75
],
[
0.8306099772453308,
0.6612200140953064,
0.75
],
[
0.6612200140953064,
0.8306099772453308,
0.25
],
[
0.1693899929523468,
0.8306099772453308,
0.25
],
[
0.1693899929523468,
0.3387799859046936,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 5.5557355880737305,
"b": 5.5557355880737305,
"c": 4.466541767120361,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Ge
|
hard_negative
| false
| null | 0
| 0.375244
| 0.375244
| true
|
[
"metallic"
] | null |
mp-1186914
|
[
"Ti",
"Rb"
] |
[
37,
37,
37,
37,
37,
37,
22,
22
] | 8
| 2
|
[
[
0.35219401121139526,
0.17609700560569763,
0.75
],
[
0.8239030241966248,
0.17609700560569763,
0.75
],
[
0.8239030241966248,
0.6478059887886047,
0.75
],
[
0.6478059887886047,
0.8239030241966248,
0.25
],
[
0.17609700560569763,
0.8239030241966248,
0.25
],
[
0.17609700560569763,
0.35219401121139526,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.817960739135742,
"b": 8.817960739135742,
"c": 7.139872074127197,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Rb3Ti
|
hard_negative
| false
| null | 0
| 0.893218
| 0.893218
| true
|
[
"metallic"
] | null |
mp-1186918
|
[
"Hf",
"Pu"
] |
[
94,
94,
72,
72,
72,
72,
72,
72
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3291420042514801,
0.16457100212574005,
0.75
],
[
0.8354290127754211,
0.16457100212574005,
0.75
],
[
0.8354290127754211,
0.6708580255508423,
0.75
],
[
0.6708580255508423,
0.8354290127754211,
0.25
],
[
0.16457100212574005,
0.8354290127754211,
0.25
],
[
0.16457100212574005,
0.3291420042514801,
0.25
]
] |
{
"a": 6.366089820861816,
"b": 6.366089820861816,
"c": 5.146768093109131,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
PuHf3
|
hard_negative
| false
| null | 0
| 0.081682
| 0.081682
| true
|
[
"metallic"
] | null |
mp-1186923
|
[
"Rh",
"Re"
] |
[
75,
75,
75,
75,
75,
75,
45,
45
] | 8
| 2
|
[
[
0.16123048961162567,
0.32246097922325134,
0.25
],
[
0.677539050579071,
0.8387694954872131,
0.25
],
[
0.16123048961162567,
0.8387694954872131,
0.25
],
[
0.8387694954872131,
0.677539050579071,
0.75
],
[
0.32246097922325134,
0.16123048961162567,
0.75
],
[
0.8387694954872131,
0.16123048961162567,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.5255961418151855,
"b": 5.5255961418151855,
"c": 4.385063171386719,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Re3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.1645
| true
|
[
"metallic"
] | null |
mp-1186926
|
[
"Ru",
"Rh"
] |
[
44,
44,
44,
44,
44,
44,
45,
45
] | 8
| 2
|
[
[
0.16664472222328186,
0.3332894444465637,
0.25
],
[
0.6667105555534363,
0.8333553075790405,
0.25
],
[
0.16664472222328186,
0.8333553075790405,
0.25
],
[
0.8333553075790405,
0.6667105555534363,
0.75
],
[
0.3332894444465637,
0.16664472222328186,
0.75
],
[
0.8333553075790405,
0.16664472222328186,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 5.411330699920654,
"b": 5.411330699920654,
"c": 4.285416126251221,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Ru3Rh
|
hard_negative
| false
| null | 0
| 0
| -0.001109
| true
|
[
"metallic"
] | null |
mp-1186930
|
[
"Pd",
"Sb"
] |
[
51,
51,
46,
46,
46,
46,
46,
46
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33493760228157043,
0.16746880114078522,
0.75
],
[
0.832531213760376,
0.16746880114078522,
0.75
],
[
0.832531213760376,
0.665062427520752,
0.75
],
[
0.665062427520752,
0.832531213760376,
0.25
],
[
0.16746880114078522,
0.832531213760376,
0.25
],
[
0.16746880114078522,
0.33493760228157043,
0.25
]
] |
{
"a": 5.698740005493164,
"b": 5.698740005493164,
"c": 4.636839389801025,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbPd3
|
hard_negative
| false
| null | 0
| 0.070931
| -0.348343
| true
|
[
"metallic"
] | null |
mp-1186934
|
[
"S",
"Cl"
] |
[
16,
16,
16,
16,
16,
16,
17,
17
] | 8
| 2
|
[
[
0.24070799350738525,
0.12035399675369263,
0.75
],
[
0.8796460032463074,
0.12035399675369263,
0.75
],
[
0.8796460032463074,
0.7592920064926147,
0.75
],
[
0.7592920064926147,
0.8796460032463074,
0.25
],
[
0.12035399675369263,
0.8796460032463074,
0.25
],
[
0.12035399675369263,
0.24070799350738525,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 8.840723991394043,
"b": 8.840723991394043,
"c": 2.936168909072876,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
S3Cl
|
hard_negative
| false
| null | 0
| 0.31299
| 0.227528
| true
|
[
"sulfide",
"halide",
"metallic"
] | null |
mp-1186949
|
[
"Sb",
"Pt"
] |
[
51,
51,
78,
78,
78,
78,
78,
78
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.330608993768692,
0.165304496884346,
0.75
],
[
0.8346955180168152,
0.165304496884346,
0.75
],
[
0.8346955180168152,
0.6693909764289856,
0.75
],
[
0.6693909764289856,
0.8346955180168152,
0.25
],
[
0.165304496884346,
0.8346955180168152,
0.25
],
[
0.165304496884346,
0.330608993768692,
0.25
]
] |
{
"a": 5.68743371963501,
"b": 5.68743371963501,
"c": 4.938773155212402,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbPt3
|
hard_negative
| false
| null | 0
| 0.169695
| -0.078844
| true
|
[
"metallic"
] | null |
mp-1186960
|
[
"Sb",
"Pb"
] |
[
51,
51,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3399580121040344,
0.1699790060520172,
0.75
],
[
0.8300210237503052,
0.1699790060520172,
0.75
],
[
0.8300210237503052,
0.6600419878959656,
0.75
],
[
0.6600419878959656,
0.8300210237503052,
0.25
],
[
0.1699790060520172,
0.8300210237503052,
0.25
],
[
0.1699790060520172,
0.3399580121040344,
0.25
]
] |
{
"a": 7.356419563293457,
"b": 7.356419563293457,
"c": 5.318408966064453,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SbPb3
|
hard_negative
| false
| null | 0
| 0.111616
| 0.111616
| true
|
[
"metallic"
] | null |
mp-1186963
|
[
"Sc",
"As"
] |
[
21,
21,
21,
21,
21,
21,
33,
33
] | 8
| 2
|
[
[
0.3423140048980713,
0.17115700244903564,
0.75
],
[
0.8288429975509644,
0.17115700244903564,
0.75
],
[
0.8288429975509644,
0.6576859951019287,
0.75
],
[
0.6576859951019287,
0.8288429975509644,
0.25
],
[
0.17115700244903564,
0.8288429975509644,
0.25
],
[
0.17115700244903564,
0.3423140048980713,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.146428108215332,
"b": 6.146428108215332,
"c": 4.924177169799805,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3As
|
hard_negative
| false
| null | 0
| 0.250798
| -0.570887
| true
|
[
"metallic"
] | null |
mp-1186964
|
[
"Sc",
"Bi"
] |
[
21,
21,
21,
21,
21,
21,
83,
83
] | 8
| 2
|
[
[
0.3298270106315613,
0.16491350531578064,
0.75
],
[
0.8350865244865417,
0.16491350531578064,
0.75
],
[
0.8350865244865417,
0.6701729893684387,
0.75
],
[
0.6701729893684387,
0.8350865244865417,
0.25
],
[
0.16491350531578064,
0.8350865244865417,
0.25
],
[
0.16491350531578064,
0.3298270106315613,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.52834415435791,
"b": 6.52834415435791,
"c": 5.173581123352051,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Bi
|
hard_negative
| false
| null | 0
| 0.073282
| -0.382106
| true
|
[
"metallic"
] | null |
mp-1186968
|
[
"Sc",
"Ga"
] |
[
21,
21,
21,
21,
21,
21,
31,
31
] | 8
| 2
|
[
[
0.3436906337738037,
0.17184531688690186,
0.75
],
[
0.8281546831130981,
0.17184531688690186,
0.75
],
[
0.8281546831130981,
0.6563093662261963,
0.75
],
[
0.6563093662261963,
0.8281546831130981,
0.25
],
[
0.17184531688690186,
0.8281546831130981,
0.25
],
[
0.17184531688690186,
0.3436906337738037,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.22550106048584,
"b": 6.22550106048584,
"c": 5.047005653381348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Ga
|
hard_negative
| false
| null | 0
| 0.023406
| -0.374799
| true
|
[
"metallic"
] | null |
mp-1186974
|
[
"Sc",
"Tl"
] |
[
21,
21,
21,
21,
21,
21,
81,
81
] | 8
| 2
|
[
[
0.16888131201267242,
0.33776262402534485,
0.25
],
[
0.6622374057769775,
0.8311187028884888,
0.25
],
[
0.16888131201267242,
0.8311187028884888,
0.25
],
[
0.8311187028884888,
0.6622374057769775,
0.75
],
[
0.33776262402534485,
0.16888131201267242,
0.75
],
[
0.8311187028884888,
0.16888131201267242,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.391133785247803,
"b": 6.391133785247803,
"c": 5.239293098449707,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Tl
|
hard_negative
| false
| null | 0
| 0
| -0.279434
| true
|
[
"metallic"
] | null |
mp-1186975
|
[
"Sc",
"Te"
] |
[
21,
21,
21,
21,
21,
21,
52,
52
] | 8
| 2
|
[
[
0.334293007850647,
0.1671465039253235,
0.75
],
[
0.8328534960746765,
0.1671465039253235,
0.75
],
[
0.8328534960746765,
0.665706992149353,
0.75
],
[
0.665706992149353,
0.8328534960746765,
0.25
],
[
0.1671465039253235,
0.8328534960746765,
0.25
],
[
0.1671465039253235,
0.334293007850647,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.361700057983398,
"b": 6.361700057983398,
"c": 5.104362964630127,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Te
|
hard_negative
| false
| null | 0
| 0.195077
| -0.528387
| true
|
[
"metallic"
] | null |
mp-1186976
|
[
"Sc",
"Sn"
] |
[
21,
21,
21,
21,
21,
21,
50,
50
] | 8
| 2
|
[
[
0.33810126781463623,
0.16905063390731812,
0.75
],
[
0.8309493660926819,
0.16905063390731812,
0.75
],
[
0.8309493660926819,
0.6618987321853638,
0.75
],
[
0.6618987321853638,
0.8309493660926819,
0.25
],
[
0.16905063390731812,
0.8309493660926819,
0.25
],
[
0.16905063390731812,
0.33810126781463623,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.373602390289307,
"b": 6.373602390289307,
"c": 5.199338912963867,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Sn
|
hard_negative
| false
| null | 0
| 0
| -0.504634
| true
|
[
"metallic"
] | null |
mp-1186979
|
[
"Sc",
"V"
] |
[
21,
21,
21,
21,
21,
21,
23,
23
] | 8
| 2
|
[
[
0.3425000011920929,
0.17125000059604645,
0.75
],
[
0.8287500143051147,
0.17125000059604645,
0.75
],
[
0.8287500143051147,
0.6575000286102295,
0.75
],
[
0.6575000286102295,
0.8287500143051147,
0.25
],
[
0.17125000059604645,
0.8287500143051147,
0.25
],
[
0.17125000059604645,
0.3425000011920929,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.334221839904785,
"b": 6.334221839904785,
"c": 4.923376083374023,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3V
|
hard_negative
| false
| null | 0
| 0.1785
| 0.1785
| true
|
[
"metallic"
] | null |
mp-1186981
|
[
"Sc",
"Os"
] |
[
21,
21,
21,
21,
21,
21,
76,
76
] | 8
| 2
|
[
[
0.17587299644947052,
0.35174599289894104,
0.25
],
[
0.17587299644947052,
0.8241270184516907,
0.25
],
[
0.6482539772987366,
0.8241270184516907,
0.25
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[
0.8241270184516907,
0.6482539772987366,
0.75
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[
0.8241270184516907,
0.17587299644947052,
0.75
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[
0.35174599289894104,
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0.75
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[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.27574348449707,
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"c": 4.646859169006348,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sc3Os
|
hard_negative
| false
| null | 0
| 0.175238
| -0.173218
| true
|
[
"metallic"
] | null |
mp-1186984
|
[
"Sc",
"Br"
] |
[
21,
21,
35,
35,
35,
35,
35,
35
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.2159397304058075,
0.431879460811615,
0.25
],
[
0.568120539188385,
0.7840602397918701,
0.25
],
[
0.2159397304058075,
0.7840602397918701,
0.25
],
[
0.7840602397918701,
0.568120539188385,
0.75
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[
0.431879460811615,
0.2159397304058075,
0.75
],
[
0.7840602397918701,
0.2159397304058075,
0.75
]
] |
{
"a": 9.918699264526367,
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"c": 3.524291753768921,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScBr3
|
general_inorganic
| false
| null | 2.2256
| 0
| -2.068735
| false
|
[
"halide"
] | null |
mp-1186986
|
[
"Sc",
"Fe"
] |
[
21,
21,
26,
26,
26,
26,
26,
26
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.29654499888420105,
0.14827249944210052,
0.75
],
[
0.8517274856567383,
0.14827249944210052,
0.75
],
[
0.8517274856567383,
0.7034549713134766,
0.75
],
[
0.7034549713134766,
0.8517274856567383,
0.25
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[
0.14827249944210052,
0.8517274856567383,
0.25
],
[
0.14827249944210052,
0.29654499888420105,
0.25
]
] |
{
"a": 5.48698616027832,
"b": 5.48698616027832,
"c": 4.351953983306885,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScFe3
|
hard_negative
| false
| null | 0
| 0.234231
| 0.028774
| true
|
[
"metallic"
] | null |
mp-1186987
|
[
"O",
"Sc"
] |
[
21,
21,
8,
8,
8,
8,
8,
8
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3479369878768921,
0.17396849393844604,
0.75
],
[
0.826031506061554,
0.17396849393844604,
0.75
],
[
0.826031506061554,
0.6520630121231079,
0.75
],
[
0.6520630121231079,
0.826031506061554,
0.25
],
[
0.17396849393844604,
0.826031506061554,
0.25
],
[
0.17396849393844604,
0.3479369878768921,
0.25
]
] |
{
"a": 4.367871284484863,
"b": 4.367871284484863,
"c": 4.5515360832214355,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScO3
|
hard_negative
| false
| null | 0
| 0.692938
| -1.78752
| true
|
[
"oxide",
"metallic"
] | null |
mp-1186988
|
[
"Sc",
"Ni"
] |
[
21,
21,
28,
28,
28,
28,
28,
28
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.30972644686698914,
0.15486322343349457,
0.75
],
[
0.8451367616653442,
0.15486322343349457,
0.75
],
[
0.8451367616653442,
0.6902735233306885,
0.75
],
[
0.6902735233306885,
0.8451367616653442,
0.25
],
[
0.15486322343349457,
0.8451367616653442,
0.25
],
[
0.15486322343349457,
0.30972644686698914,
0.25
]
] |
{
"a": 5.272196292877197,
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"c": 4.176177024841309,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScNi3
|
hard_negative
| false
| null | 0
| 0.03302
| -0.389155
| true
|
[
"metallic"
] | null |
mp-1186995
|
[
"Sc",
"Sb"
] |
[
21,
21,
51,
51,
51,
51,
51,
51
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.35267698764801025,
0.17633849382400513,
0.75
],
[
0.8236615061759949,
0.17633849382400513,
0.75
],
[
0.8236615061759949,
0.6473230123519897,
0.75
],
[
0.6473230123519897,
0.8236615061759949,
0.25
],
[
0.17633849382400513,
0.8236615061759949,
0.25
],
[
0.17633849382400513,
0.35267698764801025,
0.25
]
] |
{
"a": 6.493413925170898,
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"c": 5.664549827575684,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScSb3
|
hard_negative
| false
| null | 0
| 0.140408
| -0.411587
| true
|
[
"metallic"
] | null |
mp-1187005
|
[
"Si",
"Ag"
] |
[
14,
14,
47,
47,
47,
47,
47,
47
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.34160101413726807,
0.17080050706863403,
0.75
],
[
0.829199492931366,
0.17080050706863403,
0.75
],
[
0.829199492931366,
0.6583989858627319,
0.75
],
[
0.6583989858627319,
0.829199492931366,
0.25
],
[
0.17080050706863403,
0.829199492931366,
0.25
],
[
0.17080050706863403,
0.34160101413726807,
0.25
]
] |
{
"a": 5.92340612411499,
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"c": 4.569079875946045,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiAg3
|
hard_negative
| false
| null | 0
| 0.192992
| 0.192992
| true
|
[
"metallic"
] | null |
mp-1187009
|
[
"Sc",
"Pb"
] |
[
21,
21,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.16979600489139557,
0.33959200978279114,
0.25
],
[
0.6604080200195312,
0.8302040100097656,
0.25
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[
0.16979600489139557,
0.8302040100097656,
0.25
],
[
0.8302040100097656,
0.6604080200195312,
0.75
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[
0.33959200978279114,
0.16979600489139557,
0.75
],
[
0.8302040100097656,
0.16979600489139557,
0.75
]
] |
{
"a": 6.575451374053955,
"b": 6.575451374053955,
"c": 6.030235767364502,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScPb3
|
hard_negative
| false
| null | 0
| 0.103004
| -0.15275
| true
|
[
"metallic"
] | null |
mp-1187016
|
[
"Sc",
"Te"
] |
[
21,
21,
52,
52,
52,
52,
52,
52
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3683519959449768,
0.1841759979724884,
0.75
],
[
0.8158239722251892,
0.1841759979724884,
0.75
],
[
0.8158239722251892,
0.6316480040550232,
0.75
],
[
0.6316480040550232,
0.8158239722251892,
0.25
],
[
0.1841759979724884,
0.8158239722251892,
0.25
],
[
0.1841759979724884,
0.3683519959449768,
0.25
]
] |
{
"a": 7.143587589263916,
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"c": 5.100532054901123,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
ScTe3
|
hard_negative
| false
| null | 0
| 0.325289
| -0.600018
| true
|
[
"metallic"
] | null |
mp-1187017
|
[
"Si",
"Pb"
] |
[
14,
14,
82,
82,
82,
82,
82,
82
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.3455739915370941,
0.17278699576854706,
0.75
],
[
0.8272129893302917,
0.17278699576854706,
0.75
],
[
0.8272129893302917,
0.6544259786605835,
0.75
],
[
0.6544259786605835,
0.8272129893302917,
0.25
],
[
0.17278699576854706,
0.8272129893302917,
0.25
],
[
0.17278699576854706,
0.3455739915370941,
0.25
]
] |
{
"a": 6.882712364196777,
"b": 6.882712364196777,
"c": 5.492973804473877,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SiPb3
|
hard_negative
| false
| null | 0
| 0.345632
| 0.345632
| true
|
[
"metallic"
] | null |
mp-1187022
|
[
"Sm",
"Ho"
] |
[
62,
62,
67,
67,
67,
67,
67,
67
] | 8
| 2
|
[
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.33040598034858704,
0.16520299017429352,
0.75
],
[
0.8347970247268677,
0.16520299017429352,
0.75
],
[
0.8347970247268677,
0.6695940494537354,
0.75
],
[
0.6695940494537354,
0.8347970247268677,
0.25
],
[
0.16520299017429352,
0.8347970247268677,
0.25
],
[
0.16520299017429352,
0.33040598034858704,
0.25
]
] |
{
"a": 7.223428249359131,
"b": 7.223428249359131,
"c": 5.775785446166992,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
SmHo3
|
hard_negative
| false
| null | 0
| 0
| -0.004344
| true
|
[
"metallic"
] | null |
mp-1187028
|
[
"Sm",
"Lu"
] |
[
62,
62,
62,
62,
62,
62,
71,
71
] | 8
| 2
|
[
[
0.33660510182380676,
0.16830255091190338,
0.75
],
[
0.8316974639892578,
0.16830255091190338,
0.75
],
[
0.8316974639892578,
0.6633948683738708,
0.75
],
[
0.6633948683738708,
0.8316974639892578,
0.25
],
[
0.16830255091190338,
0.8316974639892578,
0.25
],
[
0.16830255091190338,
0.33660510182380676,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 7.330240726470947,
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"c": 5.705356597900391,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sm3Lu
|
hard_negative
| false
| null | 0
| 0.014631
| 0.014631
| true
|
[
"metallic"
] | null |
mp-1187044
|
[
"P",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
15,
15
] | 8
| 2
|
[
[
0.1697790026664734,
0.3395580053329468,
0.25
],
[
0.1697790026664734,
0.8302209973335266,
0.25
],
[
0.6604419946670532,
0.8302209973335266,
0.25
],
[
0.8302209973335266,
0.6604419946670532,
0.75
],
[
0.8302209973335266,
0.1697790026664734,
0.75
],
[
0.3395580053329468,
0.1697790026664734,
0.75
],
[
0.3333333432674408,
0.6666666865348816,
0.75
],
[
0.6666666865348816,
0.3333333432674408,
0.25
]
] |
{
"a": 6.416923999786377,
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"c": 5.552769184112549,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sn3P
|
hard_negative
| false
| null | 0
| 0.290971
| 0.288689
| true
|
[
"metallic"
] | null |
mp-1187047
|
[
"Sn",
"Hg"
] |
[
50,
50,
50,
50,
50,
50,
80,
80
] | 8
| 2
|
[
[
0.3260464370250702,
0.1630232185125351,
0.75
],
[
0.8369767665863037,
0.1630232185125351,
0.75
],
[
0.8369767665863037,
0.6739535927772522,
0.75
],
[
0.6739535927772522,
0.8369767665863037,
0.25
],
[
0.1630232185125351,
0.8369767665863037,
0.25
],
[
0.1630232185125351,
0.3260464370250702,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.566160202026367,
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"c": 5.707367420196533,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sn3Hg
|
hard_negative
| false
| null | 0
| 0.218815
| 0.218815
| true
|
[
"metallic"
] | null |
mp-1187048
|
[
"Sn",
"Au"
] |
[
50,
50,
50,
50,
50,
50,
79,
79
] | 8
| 2
|
[
[
0.34237000346183777,
0.17118500173091888,
0.75
],
[
0.8288149833679199,
0.17118500173091888,
0.75
],
[
0.8288149833679199,
0.6576300263404846,
0.75
],
[
0.6576300263404846,
0.8288149833679199,
0.25
],
[
0.17118500173091888,
0.8288149833679199,
0.25
],
[
0.17118500173091888,
0.34237000346183777,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.668539524078369,
"b": 6.668539524078369,
"c": 5.235832214355469,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sn3Au
|
hard_negative
| false
| null | 0
| 0.148157
| 0.076386
| true
|
[
"metallic"
] | null |
mp-1187050
|
[
"As",
"Sn"
] |
[
50,
50,
50,
50,
50,
50,
33,
33
] | 8
| 2
|
[
[
0.33672600984573364,
0.16836300492286682,
0.75
],
[
0.8316370248794556,
0.16836300492286682,
0.75
],
[
0.8316370248794556,
0.6632739901542664,
0.75
],
[
0.6632739901542664,
0.8316370248794556,
0.25
],
[
0.16836300492286682,
0.8316370248794556,
0.25
],
[
0.16836300492286682,
0.33672600984573364,
0.25
],
[
0.6666666865348816,
0.3333333432674408,
0.25
],
[
0.3333333432674408,
0.6666666865348816,
0.75
]
] |
{
"a": 6.511192321777344,
"b": 6.511192321777344,
"c": 5.6200079917907715,
"alpha": 90,
"beta": 90,
"gamma": 120
}
| 194
|
Sn3As
|
hard_negative
| false
| null | 0
| 0.188724
| 0.159289
| true
|
[
"metallic"
] | null |
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